Open source tools and toolkits for bioinformatics: significance, and where are we?

PubMed

Stajich, Jason E; Lapp, Hilmar

2006-09-01

This review summarizes important work in open-source bioinformatics software that has occurred over the past couple of years. The survey is intended to illustrate how programs and toolkits whose source code has been developed or released under an Open Source license have changed informatics-heavy areas of life science research. Rather than creating a comprehensive list of all tools developed over the last 2-3 years, we use a few selected projects encompassing toolkit libraries, analysis tools, data analysis environments and interoperability standards to show how freely available and modifiable open-source software can serve as the foundation for building important applications, analysis workflows and resources.

First field demonstration of cloud datacenter workflow automation employing dynamic optical transport network resources under OpenStack and OpenFlow orchestration.

PubMed

Szyrkowiec, Thomas; Autenrieth, Achim; Gunning, Paul; Wright, Paul; Lord, Andrew; Elbers, Jörg-Peter; Lumb, Alan

2014-02-10

For the first time, we demonstrate the orchestration of elastic datacenter and inter-datacenter transport network resources using a combination of OpenStack and OpenFlow. Programmatic control allows a datacenter operator to dynamically request optical lightpaths from a transport network operator to accommodate rapid changes of inter-datacenter workflows.

RABIX: AN OPEN-SOURCE WORKFLOW EXECUTOR SUPPORTING RECOMPUTABILITY AND INTEROPERABILITY OF WORKFLOW DESCRIPTIONS

PubMed Central

Ivkovic, Sinisa; Simonovic, Janko; Tijanic, Nebojsa; Davis-Dusenbery, Brandi; Kural, Deniz

2016-01-01

As biomedical data has become increasingly easy to generate in large quantities, the methods used to analyze it have proliferated rapidly. Reproducible and reusable methods are required to learn from large volumes of data reliably. To address this issue, numerous groups have developed workflow specifications or execution engines, which provide a framework with which to perform a sequence of analyses. One such specification is the Common Workflow Language, an emerging standard which provides a robust and flexible framework for describing data analysis tools and workflows. In addition, reproducibility can be furthered by executors or workflow engines which interpret the specification and enable additional features, such as error logging, file organization, optimizations1 to computation and job scheduling, and allow for easy computing on large volumes of data. To this end, we have developed the Rabix Executor a , an open-source workflow engine for the purposes of improving reproducibility through reusability and interoperability of workflow descriptions. PMID:27896971

RABIX: AN OPEN-SOURCE WORKFLOW EXECUTOR SUPPORTING RECOMPUTABILITY AND INTEROPERABILITY OF WORKFLOW DESCRIPTIONS.

PubMed

Kaushik, Gaurav; Ivkovic, Sinisa; Simonovic, Janko; Tijanic, Nebojsa; Davis-Dusenbery, Brandi; Kural, Deniz

2017-01-01

As biomedical data has become increasingly easy to generate in large quantities, the methods used to analyze it have proliferated rapidly. Reproducible and reusable methods are required to learn from large volumes of data reliably. To address this issue, numerous groups have developed workflow specifications or execution engines, which provide a framework with which to perform a sequence of analyses. One such specification is the Common Workflow Language, an emerging standard which provides a robust and flexible framework for describing data analysis tools and workflows. In addition, reproducibility can be furthered by executors or workflow engines which interpret the specification and enable additional features, such as error logging, file organization, optim1izations to computation and job scheduling, and allow for easy computing on large volumes of data. To this end, we have developed the Rabix Executor, an open-source workflow engine for the purposes of improving reproducibility through reusability and interoperability of workflow descriptions.

Hermes: Seamless delivery of containerized bioinformatics workflows in hybrid cloud (HTC) environments

NASA Astrophysics Data System (ADS)

Kintsakis, Athanassios M.; Psomopoulos, Fotis E.; Symeonidis, Andreas L.; Mitkas, Pericles A.

Hermes introduces a new "describe once, run anywhere" paradigm for the execution of bioinformatics workflows in hybrid cloud environments. It combines the traditional features of parallelization-enabled workflow management systems and of distributed computing platforms in a container-based approach. It offers seamless deployment, overcoming the burden of setting up and configuring the software and network requirements. Most importantly, Hermes fosters the reproducibility of scientific workflows by supporting standardization of the software execution environment, thus leading to consistent scientific workflow results and accelerating scientific output.

Towards an intelligent hospital environment: OR of the future.

PubMed

Sutherland, Jeffrey V; van den Heuvel, Willem-Jan; Ganous, Tim; Burton, Matthew M; Kumar, Animesh

2005-01-01

Patients, providers, payers, and government demand more effective and efficient healthcare services, and the healthcare industry needs innovative ways to re-invent core processes. Business process reengineering (BPR) showed adopting new hospital information systems can leverage this transformation and workflow management technologies can automate process management. Our research indicates workflow technologies in healthcare require real time patient monitoring, detection of adverse events, and adaptive responses to breakdown in normal processes. Adaptive workflow systems are rarely implemented making current workflow implementations inappropriate for healthcare. The advent of evidence based medicine, guideline based practice, and better understanding of cognitive workflow combined with novel technologies including Radio Frequency Identification (RFID), mobile/wireless technologies, internet workflow, intelligent agents, and Service Oriented Architectures (SOA) opens up new and exciting ways of automating business processes. Total situational awareness of events, timing, and location of healthcare activities can generate self-organizing change in behaviors of humans and machines. A test bed of a novel approach towards continuous process management was designed for the new Weinburg Surgery Building at the University of Maryland Medical. Early results based on clinical process mapping and analysis of patient flow bottlenecks demonstrated 100% improvement in delivery of supplies and instruments at surgery start time. This work has been directly applied to the design of the DARPA Trauma Pod research program where robotic surgery will be performed on wounded soldiers on the battlefield.

A proposal for an open source graphical environment for simulating x-ray optics

NASA Astrophysics Data System (ADS)

Sanchez del Rio, Manuel; Rebuffi, Luca; Demsar, Janez; Canestrari, Niccolo; Chubar, Oleg

2014-09-01

A new graphic environment to drive X-ray optics simulation packages such as SHADOW and SRW is proposed. The aim is to simulate a virtual experiment, including the description of the electron beam and simulate the emitted radiation, the optics, the scattering by the sample and radiation detection. Python is chosen as common interaction language. The ingredients of the new application, a glossary of variables for optical component, the selection of visualization tools, and the integration of all these components in a high level workflow environment built on Orange are presented.

Scientific Data Management (SDM) Center for Enabling Technologies. 2007-2012

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ludascher, Bertram; Altintas, Ilkay

Over the past five years, our activities have both established Kepler as a viable scientific workflow environment and demonstrated its value across multiple science applications. We have published numerous peer-reviewed papers on the technologies highlighted in this short paper and have given Kepler tutorials at SC06,SC07,SC08,and SciDAC 2007. Our outreach activities have allowed scientists to learn best practices and better utilize Kepler to address their individual workflow problems. Our contributions to advancing the state-of-the-art in scientific workflows have focused on the following areas. Progress in each of these areas is described in subsequent sections. Workflow development. The development of amore » deeper understanding of scientific workflows "in the wild" and of the requirements for support tools that allow easy construction of complex scientific workflows; Generic workflow components and templates. The development of generic actors (i.e.workflow components and processes) which can be broadly applied to scientific problems; Provenance collection and analysis. The design of a flexible provenance collection and analysis infrastructure within the workflow environment; and, Workflow reliability and fault tolerance. The improvement of the reliability and fault-tolerance of workflow environments.« less

Advanced medical imaging protocol workflow-a flexible electronic solution to optimize process efficiency, care quality and patient safety in the National VA Enterprise.

PubMed

Medverd, Jonathan R; Cross, Nathan M; Font, Frank; Casertano, Andrew

2013-08-01

Radiologists routinely make decisions with only limited information when assigning protocol instructions for the performance of advanced medical imaging examinations. Opportunity exists to simultaneously improve the safety, quality and efficiency of this workflow through the application of an electronic solution leveraging health system resources to provide concise, tailored information and decision support in real-time. Such a system has been developed using an open source, open standards design for use within the Veterans Health Administration. The Radiology Protocol Tool Recorder (RAPTOR) project identified key process attributes as well as inherent weaknesses of paper processes and electronic emulators of paper processes to guide the development of its optimized electronic solution. The design provides a kernel that can be expanded to create an integrated radiology environment. RAPTOR has implications relevant to the greater health care community, and serves as a case model for modernization of legacy government health information systems.

GO2OGS 1.0: a versatile workflow to integrate complex geological information with fault data into numerical simulation models

NASA Astrophysics Data System (ADS)

Fischer, T.; Naumov, D.; Sattler, S.; Kolditz, O.; Walther, M.

2015-11-01

We offer a versatile workflow to convert geological models built with the ParadigmTM GOCAD© (Geological Object Computer Aided Design) software into the open-source VTU (Visualization Toolkit unstructured grid) format for usage in numerical simulation models. Tackling relevant scientific questions or engineering tasks often involves multidisciplinary approaches. Conversion workflows are needed as a way of communication between the diverse tools of the various disciplines. Our approach offers an open-source, platform-independent, robust, and comprehensible method that is potentially useful for a multitude of environmental studies. With two application examples in the Thuringian Syncline, we show how a heterogeneous geological GOCAD model including multiple layers and faults can be used for numerical groundwater flow modeling, in our case employing the OpenGeoSys open-source numerical toolbox for groundwater flow simulations. The presented workflow offers the chance to incorporate increasingly detailed data, utilizing the growing availability of computational power to simulate numerical models.

Enabling a systems biology knowledgebase with gaggle and firegoose

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baliga, Nitin S.

The overall goal of this project was to extend the existing Gaggle and Firegoose systems to develop an open-source technology that runs over the web and links desktop applications with many databases and software applications. This technology would enable researchers to incorporate workflows for data analysis that can be executed from this interface to other online applications. The four specific aims were to (1) provide one-click mapping of genes, proteins, and complexes across databases and species; (2) enable multiple simultaneous workflows; (3) expand sophisticated data analysis for online resources; and enhance open-source development of the Gaggle-Firegoose infrastructure. Gaggle is anmore » open-source Java software system that integrates existing bioinformatics programs and data sources into a user-friendly, extensible environment to allow interactive exploration, visualization, and analysis of systems biology data. Firegoose is an extension to the Mozilla Firefox web browser that enables data transfer between websites and desktop tools including Gaggle. In the last phase of this funding period, we have made substantial progress on development and application of the Gaggle integration framework. We implemented the workspace to the Network Portal. Users can capture data from Firegoose and save them to the workspace. Users can create workflows to start multiple software components programmatically and pass data between them. Results of analysis can be saved to the cloud so that they can be easily restored on any machine. We also developed the Gaggle Chrome Goose, a plugin for the Google Chrome browser in tandem with an opencpu server in the Amazon EC2 cloud. This allows users to interactively perform data analysis on a single web page using the R packages deployed on the opencpu server. The cloud-based framework facilitates collaboration between researchers from multiple organizations. We have made a number of enhancements to the cmonkey2 application to enable and improve the integration within different environments, and we have created a new tools pipeline for generating EGRIN2 models in a largely automated way.« less

Applying Content Management to Automated Provenance Capture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schuchardt, Karen L.; Gibson, Tara D.; Stephan, Eric G.

2008-04-10

Workflows and data pipelines are becoming increasingly valuable in both computational and experimen-tal sciences. These automated systems are capable of generating significantly more data within the same amount of time than their manual counterparts. Automatically capturing and recording data prove-nance and annotation as part of these workflows is critical for data management, verification, and dis-semination. Our goal in addressing the provenance challenge was to develop and end-to-end system that demonstrates real-time capture, persistent content management, and ad-hoc searches of both provenance and metadata using open source software and standard protocols. We describe our prototype, which extends the Kepler workflow toolsmore » for the execution environment, the Scientific Annotation Middleware (SAM) content management software for data services, and an existing HTTP-based query protocol. Our implementation offers several unique capabilities, and through the use of standards, is able to pro-vide access to the provenance record to a variety of commonly available client tools.« less

An automated workflow for parallel processing of large multiview SPIM recordings

PubMed Central

Schmied, Christopher; Steinbach, Peter; Pietzsch, Tobias; Preibisch, Stephan; Tomancak, Pavel

2016-01-01

Summary: Selective Plane Illumination Microscopy (SPIM) allows to image developing organisms in 3D at unprecedented temporal resolution over long periods of time. The resulting massive amounts of raw image data requires extensive processing interactively via dedicated graphical user interface (GUI) applications. The consecutive processing steps can be easily automated and the individual time points can be processed independently, which lends itself to trivial parallelization on a high performance computing (HPC) cluster. Here, we introduce an automated workflow for processing large multiview, multichannel, multiillumination time-lapse SPIM data on a single workstation or in parallel on a HPC cluster. The pipeline relies on snakemake to resolve dependencies among consecutive processing steps and can be easily adapted to any cluster environment for processing SPIM data in a fraction of the time required to collect it. Availability and implementation: The code is distributed free and open source under the MIT license http://opensource.org/licenses/MIT. The source code can be downloaded from github: https://github.com/mpicbg-scicomp/snakemake-workflows. Documentation can be found here: http://fiji.sc/Automated_workflow_for_parallel_Multiview_Reconstruction. Contact: schmied@mpi-cbg.de Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26628585

An automated workflow for parallel processing of large multiview SPIM recordings.

PubMed

Schmied, Christopher; Steinbach, Peter; Pietzsch, Tobias; Preibisch, Stephan; Tomancak, Pavel

2016-04-01

Selective Plane Illumination Microscopy (SPIM) allows to image developing organisms in 3D at unprecedented temporal resolution over long periods of time. The resulting massive amounts of raw image data requires extensive processing interactively via dedicated graphical user interface (GUI) applications. The consecutive processing steps can be easily automated and the individual time points can be processed independently, which lends itself to trivial parallelization on a high performance computing (HPC) cluster. Here, we introduce an automated workflow for processing large multiview, multichannel, multiillumination time-lapse SPIM data on a single workstation or in parallel on a HPC cluster. The pipeline relies on snakemake to resolve dependencies among consecutive processing steps and can be easily adapted to any cluster environment for processing SPIM data in a fraction of the time required to collect it. The code is distributed free and open source under the MIT license http://opensource.org/licenses/MIT The source code can be downloaded from github: https://github.com/mpicbg-scicomp/snakemake-workflows Documentation can be found here: http://fiji.sc/Automated_workflow_for_parallel_Multiview_Reconstruction : schmied@mpi-cbg.de Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press.

OpenKnowledge for peer-to-peer experimentation in protein identification by MS/MS

PubMed Central

2011-01-01

Background Traditional scientific workflow platforms usually run individual experiments with little evaluation and analysis of performance as required by automated experimentation in which scientists are being allowed to access numerous applicable workflows rather than being committed to a single one. Experimental protocols and data under a peer-to-peer environment could potentially be shared freely without any single point of authority to dictate how experiments should be run. In such environment it is necessary to have mechanisms by which each individual scientist (peer) can assess, locally, how he or she wants to be involved with others in experiments. This study aims to implement and demonstrate simple peer ranking under the OpenKnowledge peer-to-peer infrastructure by both simulated and real-world bioinformatics experiments involving multi-agent interactions. Methods A simulated experiment environment with a peer ranking capability was specified by the Lightweight Coordination Calculus (LCC) and automatically executed under the OpenKnowledge infrastructure. The peers such as MS/MS protein identification services (including web-enabled and independent programs) were made accessible as OpenKnowledge Components (OKCs) for automated execution as peers in the experiments. The performance of the peers in these automated experiments was monitored and evaluated by simple peer ranking algorithms. Results Peer ranking experiments with simulated peers exhibited characteristic behaviours, e.g., power law effect (a few dominant peers dominate), similar to that observed in the traditional Web. Real-world experiments were run using an interaction model in LCC involving two different types of MS/MS protein identification peers, viz., peptide fragment fingerprinting (PFF) and de novo sequencing with another peer ranking algorithm simply based on counting the successful and failed runs. This study demonstrated a novel integration and useful evaluation of specific proteomic peers and found MASCOT to be a dominant peer as judged by peer ranking. Conclusion The simulated and real-world experiments in the present study demonstrated that the OpenKnowledge infrastructure with peer ranking capability can serve as an evaluative environment for automated experimentation. PMID:22192521

Towards a Scalable and Adaptive Application Support Platform for Large-Scale Distributed E-Sciences in High-Performance Network Environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Chase Qishi; Zhu, Michelle Mengxia

The advent of large-scale collaborative scientific applications has demonstrated the potential for broad scientific communities to pool globally distributed resources to produce unprecedented data acquisition, movement, and analysis. System resources including supercomputers, data repositories, computing facilities, network infrastructures, storage systems, and display devices have been increasingly deployed at national laboratories and academic institutes. These resources are typically shared by large communities of users over Internet or dedicated networks and hence exhibit an inherent dynamic nature in their availability, accessibility, capacity, and stability. Scientific applications using either experimental facilities or computation-based simulations with various physical, chemical, climatic, and biological models featuremore » diverse scientific workflows as simple as linear pipelines or as complex as a directed acyclic graphs, which must be executed and supported over wide-area networks with massively distributed resources. Application users oftentimes need to manually configure their computing tasks over networks in an ad hoc manner, hence significantly limiting the productivity of scientists and constraining the utilization of resources. The success of these large-scale distributed applications requires a highly adaptive and massively scalable workflow platform that provides automated and optimized computing and networking services. This project is to design and develop a generic Scientific Workflow Automation and Management Platform (SWAMP), which contains a web-based user interface specially tailored for a target application, a set of user libraries, and several easy-to-use computing and networking toolkits for application scientists to conveniently assemble, execute, monitor, and control complex computing workflows in heterogeneous high-performance network environments. SWAMP will enable the automation and management of the entire process of scientific workflows with the convenience of a few mouse clicks while hiding the implementation and technical details from end users. Particularly, we will consider two types of applications with distinct performance requirements: data-centric and service-centric applications. For data-centric applications, the main workflow task involves large-volume data generation, catalog, storage, and movement typically from supercomputers or experimental facilities to a team of geographically distributed users; while for service-centric applications, the main focus of workflow is on data archiving, preprocessing, filtering, synthesis, visualization, and other application-specific analysis. We will conduct a comprehensive comparison of existing workflow systems and choose the best suited one with open-source code, a flexible system structure, and a large user base as the starting point for our development. Based on the chosen system, we will develop and integrate new components including a black box design of computing modules, performance monitoring and prediction, and workflow optimization and reconfiguration, which are missing from existing workflow systems. A modular design for separating specification, execution, and monitoring aspects will be adopted to establish a common generic infrastructure suited for a wide spectrum of science applications. We will further design and develop efficient workflow mapping and scheduling algorithms to optimize the workflow performance in terms of minimum end-to-end delay, maximum frame rate, and highest reliability. We will develop and demonstrate the SWAMP system in a local environment, the grid network, and the 100Gpbs Advanced Network Initiative (ANI) testbed. The demonstration will target scientific applications in climate modeling and high energy physics and the functions to be demonstrated include workflow deployment, execution, steering, and reconfiguration. Throughout the project period, we will work closely with the science communities in the fields of climate modeling and high energy physics including Spallation Neutron Source (SNS) and Large Hadron Collider (LHC) projects to mature the system for production use.« less

Realizing the Living Paper using the ProvONE Model for Reproducible Research

NASA Astrophysics Data System (ADS)

Jones, M. B.; Jones, C. S.; Ludäscher, B.; Missier, P.; Walker, L.; Slaughter, P.; Schildhauer, M.; Cuevas-Vicenttín, V.

2015-12-01

Science has advanced through traditional publications that codify research results as a permenant part of the scientific record. But because publications are static and atomic, researchers can only cite and reference a whole work when building on prior work of colleagues. The open source software model has demonstrated a new approach in which strong version control in an open environment can nurture an open ecosystem of software. Developers now commonly fork and extend software giving proper credit, with less repetition, and with confidence in the relationship to original software. Through initiatives like 'Beyond the PDF', an analogous model has been imagined for open science, in which software, data, analyses, and derived products become first class objects within a publishing ecosystem that has evolved to be finer-grained and is realized through a web of linked open data. We have prototyped a Living Paper concept by developing the ProvONE provenance model for scientific workflows, with prototype deployments in DataONE. ProvONE promotes transparency and openness by describing the authenticity, origin, structure, and processing history of research artifacts and by detailing the steps in computational workflows that produce derived products. To realize the Living Paper, we decompose scientific papers into their constituent products and publish these as compound objects in the DataONE federation of archival repositories. Each individual finding and sub-product of a reseach project (such as a derived data table, a workflow or script, a figure, an image, or a finding) can be independently stored, versioned, and cited. ProvONE provenance traces link these fine-grained products within and across versions of a paper, and across related papers that extend an original analysis. This allows for open scientific publishing in which researchers extend and modify findings, creating a dynamic, evolving web of results that collectively represent the scientific enterprise. The Living Paper provides detailed metadata for properly interpreting and verifying individual research findings, for tracing the origin of ideas, for launching new lines of inquiry, and for implementing transitive credit for research and engineering.

msCompare: A Framework for Quantitative Analysis of Label-free LC-MS Data for Comparative Candidate Biomarker Studies*

PubMed Central

Hoekman, Berend; Breitling, Rainer; Suits, Frank; Bischoff, Rainer; Horvatovich, Peter

2012-01-01

Data processing forms an integral part of biomarker discovery and contributes significantly to the ultimate result. To compare and evaluate various publicly available open source label-free data processing workflows, we developed msCompare, a modular framework that allows the arbitrary combination of different feature detection/quantification and alignment/matching algorithms in conjunction with a novel scoring method to evaluate their overall performance. We used msCompare to assess the performance of workflows built from modules of publicly available data processing packages such as SuperHirn, OpenMS, and MZmine and our in-house developed modules on peptide-spiked urine and trypsin-digested cerebrospinal fluid (CSF) samples. We found that the quality of results varied greatly among workflows, and interestingly, heterogeneous combinations of algorithms often performed better than the homogenous workflows. Our scoring method showed that the union of feature matrices of different workflows outperformed the original homogenous workflows in some cases. msCompare is open source software (https://trac.nbic.nl/mscompare), and we provide a web-based data processing service for our framework by integration into the Galaxy server of the Netherlands Bioinformatics Center (http://galaxy.nbic.nl/galaxy) to allow scientists to determine which combination of modules provides the most accurate processing for their particular LC-MS data sets. PMID:22318370

High-Performance Compute Infrastructure in Astronomy: 2020 Is Only Months Away

NASA Astrophysics Data System (ADS)

Berriman, B.; Deelman, E.; Juve, G.; Rynge, M.; Vöckler, J. S.

2012-09-01

By 2020, astronomy will be awash with as much as 60 PB of public data. Full scientific exploitation of such massive volumes of data will require high-performance computing on server farms co-located with the data. Development of this computing model will be a community-wide enterprise that has profound cultural and technical implications. Astronomers must be prepared to develop environment-agnostic applications that support parallel processing. The community must investigate the applicability and cost-benefit of emerging technologies such as cloud computing to astronomy, and must engage the Computer Science community to develop science-driven cyberinfrastructure such as workflow schedulers and optimizers. We report here the results of collaborations between a science center, IPAC, and a Computer Science research institute, ISI. These collaborations may be considered pathfinders in developing a high-performance compute infrastructure in astronomy. These collaborations investigated two exemplar large-scale science-driver workflow applications: 1) Calculation of an infrared atlas of the Galactic Plane at 18 different wavelengths by placing data from multiple surveys on a common plate scale and co-registering all the pixels; 2) Calculation of an atlas of periodicities present in the public Kepler data sets, which currently contain 380,000 light curves. These products have been generated with two workflow applications, written in C for performance and designed to support parallel processing on multiple environments and platforms, but with different compute resource needs: the Montage image mosaic engine is I/O-bound, and the NASA Star and Exoplanet Database periodogram code is CPU-bound. Our presentation will report cost and performance metrics and lessons-learned for continuing development. Applicability of Cloud Computing: Commercial Cloud providers generally charge for all operations, including processing, transfer of input and output data, and for storage of data, and so the costs of running applications vary widely according to how they use resources. The cloud is well suited to processing CPU-bound (and memory bound) workflows such as the periodogram code, given the relatively low cost of processing in comparison with I/O operations. I/O-bound applications such as Montage perform best on high-performance clusters with fast networks and parallel file-systems. Science-driven Cyberinfrastructure: Montage has been widely used as a driver application to develop workflow management services, such as task scheduling in distributed environments, designing fault tolerance techniques for job schedulers, and developing workflow orchestration techniques. Running Parallel Applications Across Distributed Cloud Environments: Data processing will eventually take place in parallel distributed across cyber infrastructure environments having different architectures. We have used the Pegasus Work Management System (WMS) to successfully run applications across three very different environments: TeraGrid, OSG (Open Science Grid), and FutureGrid. Provisioning resources across different grids and clouds (also referred to as Sky Computing), involves establishing a distributed environment, where issues of, e.g, remote job submission, data management, and security need to be addressed. This environment also requires building virtual machine images that can run in different environments. Usually, each cloud provides basic images that can be customized with additional software and services. In most of our work, we provisioned compute resources using a custom application, called Wrangler. Pegasus WMS abstracts the architectures of the compute environments away from the end-user, and can be considered a first-generation tool suitable for scientists to run their applications on disparate environments.

Enhanced reproducibility of SADI web service workflows with Galaxy and Docker.

PubMed

Aranguren, Mikel Egaña; Wilkinson, Mark D

2015-01-01

Semantic Web technologies have been widely applied in the life sciences, for example by data providers such as OpenLifeData and through web services frameworks such as SADI. The recently reported OpenLifeData2SADI project offers access to the vast OpenLifeData data store through SADI services. This article describes how to merge data retrieved from OpenLifeData2SADI with other SADI services using the Galaxy bioinformatics analysis platform, thus making this semantic data more amenable to complex analyses. This is demonstrated using a working example, which is made distributable and reproducible through a Docker image that includes SADI tools, along with the data and workflows that constitute the demonstration. The combination of Galaxy and Docker offers a solution for faithfully reproducing and sharing complex data retrieval and analysis workflows based on the SADI Semantic web service design patterns.

Singularity: Scientific containers for mobility of compute.

PubMed

Kurtzer, Gregory M; Sochat, Vanessa; Bauer, Michael W

2017-01-01

Here we present Singularity, software developed to bring containers and reproducibility to scientific computing. Using Singularity containers, developers can work in reproducible environments of their choosing and design, and these complete environments can easily be copied and executed on other platforms. Singularity is an open source initiative that harnesses the expertise of system and software engineers and researchers alike, and integrates seamlessly into common workflows for both of these groups. As its primary use case, Singularity brings mobility of computing to both users and HPC centers, providing a secure means to capture and distribute software and compute environments. This ability to create and deploy reproducible environments across these centers, a previously unmet need, makes Singularity a game changing development for computational science.

Singularity: Scientific containers for mobility of compute

PubMed Central

Kurtzer, Gregory M.; Bauer, Michael W.

2017-01-01

Here we present Singularity, software developed to bring containers and reproducibility to scientific computing. Using Singularity containers, developers can work in reproducible environments of their choosing and design, and these complete environments can easily be copied and executed on other platforms. Singularity is an open source initiative that harnesses the expertise of system and software engineers and researchers alike, and integrates seamlessly into common workflows for both of these groups. As its primary use case, Singularity brings mobility of computing to both users and HPC centers, providing a secure means to capture and distribute software and compute environments. This ability to create and deploy reproducible environments across these centers, a previously unmet need, makes Singularity a game changing development for computational science. PMID:28494014

Scaling Critical Zone analysis tasks from desktop to the cloud utilizing contemporary distributed computing and data management approaches: A case study for project based learning of Cyberinfrastructure concepts

NASA Astrophysics Data System (ADS)

Swetnam, T. L.; Pelletier, J. D.; Merchant, N.; Callahan, N.; Lyons, E.

2015-12-01

Earth science is making rapid advances through effective utilization of large-scale data repositories such as aerial LiDAR and access to NSF-funded cyberinfrastructures (e.g. the OpenTopography.org data portal, iPlant Collaborative, and XSEDE). Scaling analysis tasks that are traditionally developed using desktops, laptops or computing clusters to effectively leverage national and regional scale cyberinfrastructure pose unique challenges and barriers to adoption. To address some of these challenges in Fall 2014 an 'Applied Cyberinfrastructure Concepts' a project-based learning course (ISTA 420/520) at the University of Arizona focused on developing scalable models of 'Effective Energy and Mass Transfer' (EEMT, MJ m-2 yr-1) for use by the NSF Critical Zone Observatories (CZO) project. EEMT is a quantitative measure of the flux of available energy to the critical zone, and its computation involves inputs that have broad applicability (e.g. solar insolation). The course comprised of 25 students with varying level of computational skills and with no prior domain background in the geosciences, collaborated with domain experts to develop the scalable workflow. The original workflow relying on open-source QGIS platform on a laptop was scaled to effectively utilize cloud environments (Openstack), UA Campus HPC systems, iRODS, and other XSEDE and OSG resources. The project utilizes public data, e.g. DEMs produced by OpenTopography.org and climate data from Daymet, which are processed using GDAL, GRASS and SAGA and the Makeflow and Work-queue task management software packages. Students were placed into collaborative groups to develop the separate aspects of the project. They were allowed to change teams, alter workflows, and design and develop novel code. The students were able to identify all necessary dependencies, recompile source onto the target execution platforms, and demonstrate a functional workflow, which was further improved upon by one of the group leaders over Spring 2015. All of the code, documentation and workflow description are currently available on GitHub and a public data portal is in development. We present a case study of how students reacted to the challenge of a real science problem, their interactions with end-users, what went right, and what could be done better in the future.

Science Gateways, Scientific Workflows and Open Community Software

NASA Astrophysics Data System (ADS)

Pierce, M. E.; Marru, S.

2014-12-01

Science gateways and scientific workflows occupy different ends of the spectrum of user-focused cyberinfrastructure. Gateways, sometimes called science portals, provide a way for enabling large numbers of users to take advantage of advanced computing resources (supercomputers, advanced storage systems, science clouds) by providing Web and desktop interfaces and supporting services. Scientific workflows, at the other end of the spectrum, support advanced usage of cyberinfrastructure that enable "power users" to undertake computational experiments that are not easily done through the usual mechanisms (managing simulations across multiple sites, for example). Despite these different target communities, gateways and workflows share many similarities and can potentially be accommodated by the same software system. For example, pipelines to process InSAR imagery sets or to datamine GPS time series data are workflows. The results and the ability to make downstream products may be made available through a gateway, and power users may want to provide their own custom pipelines. In this abstract, we discuss our efforts to build an open source software system, Apache Airavata, that can accommodate both gateway and workflow use cases. Our approach is general, and we have applied the software to problems in a number of scientific domains. In this talk, we discuss our applications to usage scenarios specific to earth science, focusing on earthquake physics examples drawn from the QuakSim.org and GeoGateway.org efforts. We also examine the role of the Apache Software Foundation's open community model as a way to build up common commmunity codes that do not depend upon a single "owner" to sustain. Pushing beyond open source software, we also see the need to provide gateways and workflow systems as cloud services. These services centralize operations, provide well-defined programming interfaces, scale elastically, and have global-scale fault tolerance. We discuss our work providing Apache Airavata as a hosted service to provide these features.

Widening the adoption of workflows to include human and human-machine scientific processes

NASA Astrophysics Data System (ADS)

Salayandia, L.; Pinheiro da Silva, P.; Gates, A. Q.

2010-12-01

Scientific workflows capture knowledge in the form of technical recipes to access and manipulate data that help scientists manage and reuse established expertise to conduct their work. Libraries of scientific workflows are being created in particular fields, e.g., Bioinformatics, where combined with cyber-infrastructure environments that provide on-demand access to data and tools, result in powerful workbenches for scientists of those communities. The focus in these particular fields, however, has been more on automating rather than documenting scientific processes. As a result, technical barriers have impeded a wider adoption of scientific workflows by scientific communities that do not rely as heavily on cyber-infrastructure and computing environments. Semantic Abstract Workflows (SAWs) are introduced to widen the applicability of workflows as a tool to document scientific recipes or processes. SAWs intend to capture a scientists’ perspective about the process of how she or he would collect, filter, curate, and manipulate data to create the artifacts that are relevant to her/his work. In contrast, scientific workflows describe the process from the point of view of how technical methods and tools are used to conduct the work. By focusing on a higher level of abstraction that is closer to a scientist’s understanding, SAWs effectively capture the controlled vocabularies that reflect a particular scientific community, as well as the types of datasets and methods used in a particular domain. From there on, SAWs provide the flexibility to adapt to different environments to carry out the recipes or processes. These environments range from manual fieldwork to highly technical cyber-infrastructure environments, i.e., such as those already supported by scientific workflows. Two cases, one from Environmental Science and another from Geophysics, are presented as illustrative examples.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheu, R; Ghafar, R; Powers, A

Purpose: Demonstrate the effectiveness of in-house software in ensuring EMR workflow efficiency and safety. Methods: A web-based dashboard system (WBDS) was developed to monitor clinical workflow in real time using web technology (WAMP) through ODBC (Open Database Connectivity). Within Mosaiq (Elekta Inc), operational workflow is driven and indicated by Quality Check Lists (QCLs), which is triggered by automation software IQ Scripts (Elekta Inc); QCLs rely on user completion to propagate. The WBDS retrieves data directly from the Mosaig SQL database and tracks clinical events in real time. For example, the necessity of a physics initial chart check can be determinedmore » by screening all patients on treatment who have received their first fraction and who have not yet had their first chart check. Monitoring similar “real” events with our in-house software creates a safety net as its propagation does not rely on individual users input. Results: The WBDS monitors the following: patient care workflow (initial consult to end of treatment), daily treatment consistency (scheduling, technique, charges), physics chart checks (initial, EOT, weekly), new starts, missing treatments (>3 warning/>5 fractions, action required), and machine overrides. The WBDS can be launched from any web browser which allows the end user complete transparency and timely information. Since the creation of the dashboards, workflow interruptions due to accidental deletion or completion of QCLs were eliminated. Additionally, all physics chart checks were completed timely. Prompt notifications of treatment record inconsistency and machine overrides have decreased the amount of time between occurrence and execution of corrective action. Conclusion: Our clinical workflow relies primarily on QCLs and IQ Scripts; however, this functionality is not the panacea of safety and efficiency. The WBDS creates a more thorough system of checks to provide a safer and near error-less working environment.« less

Workflows for microarray data processing in the Kepler environment.

PubMed

Stropp, Thomas; McPhillips, Timothy; Ludäscher, Bertram; Bieda, Mark

2012-05-17

Microarray data analysis has been the subject of extensive and ongoing pipeline development due to its complexity, the availability of several options at each analysis step, and the development of new analysis demands, including integration with new data sources. Bioinformatics pipelines are usually custom built for different applications, making them typically difficult to modify, extend and repurpose. Scientific workflow systems are intended to address these issues by providing general-purpose frameworks in which to develop and execute such pipelines. The Kepler workflow environment is a well-established system under continual development that is employed in several areas of scientific research. Kepler provides a flexible graphical interface, featuring clear display of parameter values, for design and modification of workflows. It has capabilities for developing novel computational components in the R, Python, and Java programming languages, all of which are widely used for bioinformatics algorithm development, along with capabilities for invoking external applications and using web services. We developed a series of fully functional bioinformatics pipelines addressing common tasks in microarray processing in the Kepler workflow environment. These pipelines consist of a set of tools for GFF file processing of NimbleGen chromatin immunoprecipitation on microarray (ChIP-chip) datasets and more comprehensive workflows for Affymetrix gene expression microarray bioinformatics and basic primer design for PCR experiments, which are often used to validate microarray results. Although functional in themselves, these workflows can be easily customized, extended, or repurposed to match the needs of specific projects and are designed to be a toolkit and starting point for specific applications. These workflows illustrate a workflow programming paradigm focusing on local resources (programs and data) and therefore are close to traditional shell scripting or R/BioConductor scripting approaches to pipeline design. Finally, we suggest that microarray data processing task workflows may provide a basis for future example-based comparison of different workflow systems. We provide a set of tools and complete workflows for microarray data analysis in the Kepler environment, which has the advantages of offering graphical, clear display of conceptual steps and parameters and the ability to easily integrate other resources such as remote data and web services.

Identifying impact of software dependencies on replicability of biomedical workflows.

PubMed

Miksa, Tomasz; Rauber, Andreas; Mina, Eleni

2016-12-01

Complex data driven experiments form the basis of biomedical research. Recent findings warn that the context in which the software is run, that is the infrastructure and the third party dependencies, can have a crucial impact on the final results delivered by a computational experiment. This implies that in order to replicate the same result, not only the same data must be used, but also it must be run on an equivalent software stack. In this paper we present the VFramework that enables assessing replicability of workflows. It identifies whether any differences in software dependencies among two executions of the same workflow exist and whether they have impact on the produced results. We also conduct a case study in which we investigate the impact of software dependencies on replicability of Taverna workflows used in biomedical research of Huntington's disease. We re-execute analysed workflows in environments differing in operating system distribution and configuration. The results show that the VFramework can be used to identify the impact of software dependencies on the replicability of biomedical workflows. Furthermore, we observe that despite the fact that the workflows are executed in a controlled environment, they still depend on specific tools installed in the environment. The context model used by the VFramework improves the deficiencies of provenance traces and documents also such tools. Based on our findings we define guidelines for workflow owners that enable them to improve replicability of their workflows. Copyright © 2016 Elsevier Inc. All rights reserved.

Deploying and sharing U-Compare workflows as web services.

PubMed

Kontonatsios, Georgios; Korkontzelos, Ioannis; Kolluru, Balakrishna; Thompson, Paul; Ananiadou, Sophia

2013-02-18

U-Compare is a text mining platform that allows the construction, evaluation and comparison of text mining workflows. U-Compare contains a large library of components that are tuned to the biomedical domain. Users can rapidly develop biomedical text mining workflows by mixing and matching U-Compare's components. Workflows developed using U-Compare can be exported and sent to other users who, in turn, can import and re-use them. However, the resulting workflows are standalone applications, i.e., software tools that run and are accessible only via a local machine, and that can only be run with the U-Compare platform. We address the above issues by extending U-Compare to convert standalone workflows into web services automatically, via a two-click process. The resulting web services can be registered on a central server and made publicly available. Alternatively, users can make web services available on their own servers, after installing the web application framework, which is part of the extension to U-Compare. We have performed a user-oriented evaluation of the proposed extension, by asking users who have tested the enhanced functionality of U-Compare to complete questionnaires that assess its functionality, reliability, usability, efficiency and maintainability. The results obtained reveal that the new functionality is well received by users. The web services produced by U-Compare are built on top of open standards, i.e., REST and SOAP protocols, and therefore, they are decoupled from the underlying platform. Exported workflows can be integrated with any application that supports these open standards. We demonstrate how the newly extended U-Compare enhances the cross-platform interoperability of workflows, by seamlessly importing a number of text mining workflow web services exported from U-Compare into Taverna, i.e., a generic scientific workflow construction platform.

Deploying and sharing U-Compare workflows as web services

PubMed Central

2013-01-01

Background U-Compare is a text mining platform that allows the construction, evaluation and comparison of text mining workflows. U-Compare contains a large library of components that are tuned to the biomedical domain. Users can rapidly develop biomedical text mining workflows by mixing and matching U-Compare’s components. Workflows developed using U-Compare can be exported and sent to other users who, in turn, can import and re-use them. However, the resulting workflows are standalone applications, i.e., software tools that run and are accessible only via a local machine, and that can only be run with the U-Compare platform. Results We address the above issues by extending U-Compare to convert standalone workflows into web services automatically, via a two-click process. The resulting web services can be registered on a central server and made publicly available. Alternatively, users can make web services available on their own servers, after installing the web application framework, which is part of the extension to U-Compare. We have performed a user-oriented evaluation of the proposed extension, by asking users who have tested the enhanced functionality of U-Compare to complete questionnaires that assess its functionality, reliability, usability, efficiency and maintainability. The results obtained reveal that the new functionality is well received by users. Conclusions The web services produced by U-Compare are built on top of open standards, i.e., REST and SOAP protocols, and therefore, they are decoupled from the underlying platform. Exported workflows can be integrated with any application that supports these open standards. We demonstrate how the newly extended U-Compare enhances the cross-platform interoperability of workflows, by seamlessly importing a number of text mining workflow web services exported from U-Compare into Taverna, i.e., a generic scientific workflow construction platform. PMID:23419017

The standard-based open workflow system in GeoBrain (Invited)

NASA Astrophysics Data System (ADS)

Di, L.; Yu, G.; Zhao, P.; Deng, M.

2013-12-01

GeoBrain is an Earth science Web-service system developed and operated by the Center for Spatial Information Science and Systems, George Mason University. In GeoBrain, a standard-based open workflow system has been implemented to accommodate the automated processing of geospatial data through a set of complex geo-processing functions for advanced production generation. The GeoBrain models the complex geoprocessing at two levels, the conceptual and concrete. At the conceptual level, the workflows exist in the form of data and service types defined by ontologies. The workflows at conceptual level are called geo-processing models and cataloged in GeoBrain as virtual product types. A conceptual workflow is instantiated into a concrete, executable workflow when a user requests a product that matches a virtual product type. Both conceptual and concrete workflows are encoded in Business Process Execution Language (BPEL). A BPEL workflow engine, called BPELPower, has been implemented to execute the workflow for the product generation. A provenance capturing service has been implemented to generate the ISO 19115-compliant complete product provenance metadata before and after the workflow execution. The generation of provenance metadata before the workflow execution allows users to examine the usability of the final product before the lengthy and expensive execution takes place. The three modes of workflow executions defined in the ISO 19119, transparent, translucent, and opaque, are available in GeoBrain. A geoprocessing modeling portal has been developed to allow domain experts to develop geoprocessing models at the type level with the support of both data and service/processing ontologies. The geoprocessing models capture the knowledge of the domain experts and are become the operational offering of the products after a proper peer review of models is conducted. An automated workflow composition has been experimented successfully based on ontologies and artificial intelligence technology. The GeoBrain workflow system has been used in multiple Earth science applications, including the monitoring of global agricultural drought, the assessment of flood damage, the derivation of national crop condition and progress information, and the detection of nuclear proliferation facilities and events.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shipman, Galen M.

These are the slides for a presentation on programming models in HPC, at the Los Alamos National Laboratory's Parallel Computing Summer School. The following topics are covered: Flynn's Taxonomy of computer architectures; single instruction single data; single instruction multiple data; multiple instruction multiple data; address space organization; definition of Trinity (Intel Xeon-Phi is a MIMD architecture); single program multiple data; multiple program multiple data; ExMatEx workflow overview; definition of a programming model, programming languages, runtime systems; programming model and environments; MPI (Message Passing Interface); OpenMP; Kokkos (Performance Portable Thread-Parallel Programming Model); Kokkos abstractions, patterns, policies, and spaces; RAJA, a systematicmore » approach to node-level portability and tuning; overview of the Legion Programming Model; mapping tasks and data to hardware resources; interoperability: supporting task-level models; Legion S3D execution and performance details; workflow, integration of external resources into the programming model.« less

Tavaxy: integrating Taverna and Galaxy workflows with cloud computing support.

PubMed

Abouelhoda, Mohamed; Issa, Shadi Alaa; Ghanem, Moustafa

2012-05-04

Over the past decade the workflow system paradigm has evolved as an efficient and user-friendly approach for developing complex bioinformatics applications. Two popular workflow systems that have gained acceptance by the bioinformatics community are Taverna and Galaxy. Each system has a large user-base and supports an ever-growing repository of application workflows. However, workflows developed for one system cannot be imported and executed easily on the other. The lack of interoperability is due to differences in the models of computation, workflow languages, and architectures of both systems. This lack of interoperability limits sharing of workflows between the user communities and leads to duplication of development efforts. In this paper, we present Tavaxy, a stand-alone system for creating and executing workflows based on using an extensible set of re-usable workflow patterns. Tavaxy offers a set of new features that simplify and enhance the development of sequence analysis applications: It allows the integration of existing Taverna and Galaxy workflows in a single environment, and supports the use of cloud computing capabilities. The integration of existing Taverna and Galaxy workflows is supported seamlessly at both run-time and design-time levels, based on the concepts of hierarchical workflows and workflow patterns. The use of cloud computing in Tavaxy is flexible, where the users can either instantiate the whole system on the cloud, or delegate the execution of certain sub-workflows to the cloud infrastructure. Tavaxy reduces the workflow development cycle by introducing the use of workflow patterns to simplify workflow creation. It enables the re-use and integration of existing (sub-) workflows from Taverna and Galaxy, and allows the creation of hybrid workflows. Its additional features exploit recent advances in high performance cloud computing to cope with the increasing data size and complexity of analysis.The system can be accessed either through a cloud-enabled web-interface or downloaded and installed to run within the user's local environment. All resources related to Tavaxy are available at http://www.tavaxy.org.

The radiologist's workflow environment: evaluation of disruptors and potential implications.

PubMed

Yu, John-Paul J; Kansagra, Akash P; Mongan, John

2014-06-01

Workflow interruptions in the health care delivery environment are a major contributor to medical errors and have been extensively studied within numerous hospital settings, including the nursing environment and the operating room, along with their effects on physician workflow. Less understood, though, is the role of interruptions in other highly specialized clinical domains and subspecialty services, such as diagnostic radiology. The workflow of the on-call radiologist, in particular, is especially susceptible to disruption by telephone calls and other modes of physician-to-physician communication. Herein, the authors describe their initial efforts to quantify the degree of interruption experienced by on-call radiologists and examine its potential implications in patient safety and overall clinical care. Copyright © 2014 American College of Radiology. Published by Elsevier Inc. All rights reserved.

Dynamic reusable workflows for ocean science

USGS Publications Warehouse

Signell, Richard; Fernandez, Filipe; Wilcox, Kyle

2016-01-01

Digital catalogs of ocean data have been available for decades, but advances in standardized services and software for catalog search and data access make it now possible to create catalog-driven workflows that automate — end-to-end — data search, analysis and visualization of data from multiple distributed sources. Further, these workflows may be shared, reused and adapted with ease. Here we describe a workflow developed within the US Integrated Ocean Observing System (IOOS) which automates the skill-assessment of water temperature forecasts from multiple ocean forecast models, allowing improved forecast products to be delivered for an open water swim event. A series of Jupyter Notebooks are used to capture and document the end-to-end workflow using a collection of Python tools that facilitate working with standardized catalog and data services. The workflow first searches a catalog of metadata using the Open Geospatial Consortium (OGC) Catalog Service for the Web (CSW), then accesses data service endpoints found in the metadata records using the OGC Sensor Observation Service (SOS) for in situ sensor data and OPeNDAP services for remotely-sensed and model data. Skill metrics are computed and time series comparisons of forecast model and observed data are displayed interactively, leveraging the capabilities of modern web browsers. The resulting workflow not only solves a challenging specific problem, but highlights the benefits of dynamic, reusable workflows in general. These workflows adapt as new data enters the data system, facilitate reproducible science, provide templates from which new scientific workflows can be developed, and encourage data providers to use standardized services. As applied to the ocean swim event, the workflow exposed problems with two of the ocean forecast products which led to improved regional forecasts once errors were corrected. While the example is specific, the approach is general, and we hope to see increased use of dynamic notebooks across the geoscience domains.

Automatic Integration Testbeds validation on Open Science Grid

NASA Astrophysics Data System (ADS)

Caballero, J.; Thapa, S.; Gardner, R.; Potekhin, M.

2011-12-01

A recurring challenge in deploying high quality production middleware is the extent to which realistic testing occurs before release of the software into the production environment. We describe here an automated system for validating releases of the Open Science Grid software stack that leverages the (pilot-based) PanDA job management system developed and used by the ATLAS experiment. The system was motivated by a desire to subject the OSG Integration Testbed to more realistic validation tests. In particular those which resemble to every extent possible actual job workflows used by the experiments thus utilizing job scheduling at the compute element (CE), use of the worker node execution environment, transfer of data to/from the local storage element (SE), etc. The context is that candidate releases of OSG compute and storage elements can be tested by injecting large numbers of synthetic jobs varying in complexity and coverage of services tested. The native capabilities of the PanDA system can thus be used to define jobs, monitor their execution, and archive the resulting run statistics including success and failure modes. A repository of generic workflows and job types to measure various metrics of interest has been created. A command-line toolset has been developed so that testbed managers can quickly submit "VO-like" jobs into the system when newly deployed services are ready for testing. A system for automatic submission has been crafted to send jobs to integration testbed sites, collecting the results in a central service and generating regular reports for performance and reliability.

A Digital Repository and Execution Platform for Interactive Scholarly Publications in Neuroscience.

PubMed

Hodge, Victoria; Jessop, Mark; Fletcher, Martyn; Weeks, Michael; Turner, Aaron; Jackson, Tom; Ingram, Colin; Smith, Leslie; Austin, Jim

2016-01-01

The CARMEN Virtual Laboratory (VL) is a cloud-based platform which allows neuroscientists to store, share, develop, execute, reproduce and publicise their work. This paper describes new functionality in the CARMEN VL: an interactive publications repository. This new facility allows users to link data and software to publications. This enables other users to examine data and software associated with the publication and execute the associated software within the VL using the same data as the authors used in the publication. The cloud-based architecture and SaaS (Software as a Service) framework allows vast data sets to be uploaded and analysed using software services. Thus, this new interactive publications facility allows others to build on research results through reuse. This aligns with recent developments by funding agencies, institutions, and publishers with a move to open access research. Open access provides reproducibility and verification of research resources and results. Publications and their associated data and software will be assured of long-term preservation and curation in the repository. Further, analysing research data and the evaluations described in publications frequently requires a number of execution stages many of which are iterative. The VL provides a scientific workflow environment to combine software services into a processing tree. These workflows can also be associated with publications and executed by users. The VL also provides a secure environment where users can decide the access rights for each resource to ensure copyright and privacy restrictions are met.

Building asynchronous geospatial processing workflows with web services

NASA Astrophysics Data System (ADS)

Zhao, Peisheng; Di, Liping; Yu, Genong

2012-02-01

Geoscience research and applications often involve a geospatial processing workflow. This workflow includes a sequence of operations that use a variety of tools to collect, translate, and analyze distributed heterogeneous geospatial data. Asynchronous mechanisms, by which clients initiate a request and then resume their processing without waiting for a response, are very useful for complicated workflows that take a long time to run. Geospatial contents and capabilities are increasingly becoming available online as interoperable Web services. This online availability significantly enhances the ability to use Web service chains to build distributed geospatial processing workflows. This paper focuses on how to orchestrate Web services for implementing asynchronous geospatial processing workflows. The theoretical bases for asynchronous Web services and workflows, including asynchrony patterns and message transmission, are examined to explore different asynchronous approaches to and architecture of workflow code for the support of asynchronous behavior. A sample geospatial processing workflow, issued by the Open Geospatial Consortium (OGC) Web Service, Phase 6 (OWS-6), is provided to illustrate the implementation of asynchronous geospatial processing workflows and the challenges in using Web Services Business Process Execution Language (WS-BPEL) to develop them.

Interoperability Using Lightweight Metadata Standards: Service & Data Casting, OpenSearch, OPM Provenance, and Shared SciFlo Workflows

NASA Astrophysics Data System (ADS)

Wilson, B. D.; Manipon, G.; Hua, H.; Fetzer, E.

2011-12-01

Under several NASA grants, we are generating multi-sensor merged atmospheric datasets to enable the detection of instrument biases and studies of climate trends over decades of data. For example, under a NASA MEASURES grant we are producing a water vapor climatology from the A-Train instruments, stratified by the Cloudsat cloud classification for each geophysical scene. The generation and proper use of such multi-sensor climate data records (CDR's) requires a high level of openness, transparency, and traceability. To make the datasets self-documenting and provide access to full metadata and traceability, we have implemented a set of capabilities and services using known, interoperable protocols. These protocols include OpenSearch, OPeNDAP, Open Provenance Model, service & data casting technologies using Atom feeds, and REST-callable analysis workflows implemented as SciFlo (XML) documents. We advocate that our approach can serve as a blueprint for how to openly "document and serve" complex, multi-sensor CDR's with full traceability. The capabilities and services provided include: - Discovery of the collections by keyword search, exposed using OpenSearch protocol; - Space/time query across the CDR's granules and all of the input datasets via OpenSearch; - User-level configuration of the production workflows so that scientists can select additional physical variables from the A-Train to add to the next iteration of the merged datasets; - Efficient data merging using on-the-fly OPeNDAP variable slicing & spatial subsetting of data out of input netCDF and HDF files (without moving the entire files); - Self-documenting CDR's published in a highly usable netCDF4 format with groups used to organize the variables, CF-style attributes for each variable, numeric array compression, & links to OPM provenance; - Recording of processing provenance and data lineage into a query-able provenance trail in Open Provenance Model (OPM) format, auto-captured by the workflow engine; - Open Publishing of all of the workflows used to generate products as machine-callable REST web services, using the capabilities of the SciFlo workflow engine; - Advertising of the metadata (e.g. physical variables provided, space/time bounding box, etc.) for our prepared datasets as "datacasts" using the Atom feed format; - Publishing of all datasets via our "DataDrop" service, which exploits the WebDAV protocol to enable scientists to access remote data directories as local files on their laptops; - Rich "web browse" of the CDR's with full metadata and the provenance trail one click away; - Advertising of all services as Google-discoverable "service casts" using the Atom format. The presentation will describe our use of the interoperable protocols and demonstrate the capabilities and service GUI's.

Open Targets: a platform for therapeutic target identification and validation

PubMed Central

Koscielny, Gautier; An, Peter; Carvalho-Silva, Denise; Cham, Jennifer A.; Fumis, Luca; Gasparyan, Rippa; Hasan, Samiul; Karamanis, Nikiforos; Maguire, Michael; Papa, Eliseo; Pierleoni, Andrea; Pignatelli, Miguel; Platt, Theo; Rowland, Francis; Wankar, Priyanka; Bento, A. Patrícia; Burdett, Tony; Fabregat, Antonio; Forbes, Simon; Gaulton, Anna; Gonzalez, Cristina Yenyxe; Hermjakob, Henning; Hersey, Anne; Jupe, Steven; Kafkas, Şenay; Keays, Maria; Leroy, Catherine; Lopez, Francisco-Javier; Magarinos, Maria Paula; Malone, James; McEntyre, Johanna; Munoz-Pomer Fuentes, Alfonso; O'Donovan, Claire; Papatheodorou, Irene; Parkinson, Helen; Palka, Barbara; Paschall, Justin; Petryszak, Robert; Pratanwanich, Naruemon; Sarntivijal, Sirarat; Saunders, Gary; Sidiropoulos, Konstantinos; Smith, Thomas; Sondka, Zbyslaw; Stegle, Oliver; Tang, Y. Amy; Turner, Edward; Vaughan, Brendan; Vrousgou, Olga; Watkins, Xavier; Martin, Maria-Jesus; Sanseau, Philippe; Vamathevan, Jessica; Birney, Ewan; Barrett, Jeffrey; Dunham, Ian

2017-01-01

We have designed and developed a data integration and visualization platform that provides evidence about the association of known and potential drug targets with diseases. The platform is designed to support identification and prioritization of biological targets for follow-up. Each drug target is linked to a disease using integrated genome-wide data from a broad range of data sources. The platform provides either a target-centric workflow to identify diseases that may be associated with a specific target, or a disease-centric workflow to identify targets that may be associated with a specific disease. Users can easily transition between these target- and disease-centric workflows. The Open Targets Validation Platform is accessible at https://www.targetvalidation.org. PMID:27899665

Tavaxy: Integrating Taverna and Galaxy workflows with cloud computing support

PubMed Central

2012-01-01

Background Over the past decade the workflow system paradigm has evolved as an efficient and user-friendly approach for developing complex bioinformatics applications. Two popular workflow systems that have gained acceptance by the bioinformatics community are Taverna and Galaxy. Each system has a large user-base and supports an ever-growing repository of application workflows. However, workflows developed for one system cannot be imported and executed easily on the other. The lack of interoperability is due to differences in the models of computation, workflow languages, and architectures of both systems. This lack of interoperability limits sharing of workflows between the user communities and leads to duplication of development efforts. Results In this paper, we present Tavaxy, a stand-alone system for creating and executing workflows based on using an extensible set of re-usable workflow patterns. Tavaxy offers a set of new features that simplify and enhance the development of sequence analysis applications: It allows the integration of existing Taverna and Galaxy workflows in a single environment, and supports the use of cloud computing capabilities. The integration of existing Taverna and Galaxy workflows is supported seamlessly at both run-time and design-time levels, based on the concepts of hierarchical workflows and workflow patterns. The use of cloud computing in Tavaxy is flexible, where the users can either instantiate the whole system on the cloud, or delegate the execution of certain sub-workflows to the cloud infrastructure. Conclusions Tavaxy reduces the workflow development cycle by introducing the use of workflow patterns to simplify workflow creation. It enables the re-use and integration of existing (sub-) workflows from Taverna and Galaxy, and allows the creation of hybrid workflows. Its additional features exploit recent advances in high performance cloud computing to cope with the increasing data size and complexity of analysis. The system can be accessed either through a cloud-enabled web-interface or downloaded and installed to run within the user's local environment. All resources related to Tavaxy are available at http://www.tavaxy.org. PMID:22559942

Ergonomic design for dental offices.

PubMed

Ahearn, David J; Sanders, Martha J; Turcotte, Claudia

2010-01-01

The increasing complexity of the dental office environment influences productivity and workflow for dental clinicians. Advances in technology, and with it the range of products needed to provide services, have led to sprawl in operatory setups and the potential for awkward postures for dental clinicians during the delivery of oral health services. Although ergonomics often addresses the prevention of musculoskeletal disorders for specific populations of workers, concepts of workflow and productivity are integral to improved practice in work environments. This article provides suggestions for improving workflow and productivity for dental clinicians. The article applies ergonomic principles to dental practice issues such as equipment and supply management, office design, and workflow management. Implications for improved ergonomic processes and future research are explored.

The TimeStudio Project: An open source scientific workflow system for the behavioral and brain sciences.

PubMed

Nyström, Pär; Falck-Ytter, Terje; Gredebäck, Gustaf

2016-06-01

This article describes a new open source scientific workflow system, the TimeStudio Project, dedicated to the behavioral and brain sciences. The program is written in MATLAB and features a graphical user interface for the dynamic pipelining of computer algorithms developed as TimeStudio plugins. TimeStudio includes both a set of general plugins (for reading data files, modifying data structures, visualizing data structures, etc.) and a set of plugins specifically developed for the analysis of event-related eyetracking data as a proof of concept. It is possible to create custom plugins to integrate new or existing MATLAB code anywhere in a workflow, making TimeStudio a flexible workbench for organizing and performing a wide range of analyses. The system also features an integrated sharing and archiving tool for TimeStudio workflows, which can be used to share workflows both during the data analysis phase and after scientific publication. TimeStudio thus facilitates the reproduction and replication of scientific studies, increases the transparency of analyses, and reduces individual researchers' analysis workload. The project website ( http://timestudioproject.com ) contains the latest releases of TimeStudio, together with documentation and user forums.

BioAcoustica: a free and open repository and analysis platform for bioacoustics

PubMed Central

Baker, Edward; Price, Ben W.; Rycroft, S. D.; Smith, Vincent S.

2015-01-01

We describe an online open repository and analysis platform, BioAcoustica (http://bio.acousti.ca), for recordings of wildlife sounds. Recordings can be annotated using a crowdsourced approach, allowing voice introductions and sections with extraneous noise to be removed from analyses. This system is based on the Scratchpads virtual research environment, the BioVeL portal and the Taverna workflow management tool, which allows for analysis of recordings using a grid computing service. At present the analyses include spectrograms, oscillograms and dominant frequency analysis. Further analyses can be integrated to meet the needs of specific researchers or projects. Researchers can upload and annotate their recordings to supplement traditional publication. Database URL: http://bio.acousti.ca PMID:26055102

nmsBuilder: Freeware to create subject-specific musculoskeletal models for OpenSim.

PubMed

Valente, Giordano; Crimi, Gianluigi; Vanella, Nicola; Schileo, Enrico; Taddei, Fulvia

2017-12-01

Musculoskeletal modeling and simulations of movement have been increasingly used in orthopedic and neurological scenarios, with increased attention to subject-specific applications. In general, musculoskeletal modeling applications have been facilitated by the development of dedicated software tools; however, subject-specific studies have been limited also by time-consuming modeling workflows and high skilled expertise required. In addition, no reference tools exist to standardize the process of musculoskeletal model creation and make it more efficient. Here we present a freely available software application, nmsBuilder 2.0, to create musculoskeletal models in the file format of OpenSim, a widely-used open-source platform for musculoskeletal modeling and simulation. nmsBuilder 2.0 is the result of a major refactoring of a previous implementation that moved a first step toward an efficient workflow for subject-specific model creation. nmsBuilder includes a graphical user interface that provides access to all functionalities, based on a framework for computer-aided medicine written in C++. The operations implemented can be used in a workflow to create OpenSim musculoskeletal models from 3D surfaces. A first step includes data processing to create supporting objects necessary to create models, e.g. surfaces, anatomical landmarks, reference systems; and a second step includes the creation of OpenSim objects, e.g. bodies, joints, muscles, and the corresponding model. We present a case study using nmsBuilder 2.0: the creation of an MRI-based musculoskeletal model of the lower limb. The model included four rigid bodies, five degrees of freedom and 43 musculotendon actuators, and was created from 3D surfaces of the segmented images of a healthy subject through the modeling workflow implemented in the software application. We have presented nmsBuilder 2.0 for the creation of musculoskeletal OpenSim models from image-based data, and made it freely available via nmsbuilder.org. This application provides an efficient workflow for model creation and helps standardize the process. We hope this would help promote personalized applications in musculoskeletal biomechanics, including larger sample size studies, and might also represent a basis for future developments for specific applications. Copyright © 2017 Elsevier B.V. All rights reserved.

Scientist-Centered Workflow Abstractions via Generic Actors, Workflow Templates, and Context-Awareness for Groundwater Modeling and Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chin, George; Sivaramakrishnan, Chandrika; Critchlow, Terence J.

2011-07-04

A drawback of existing scientific workflow systems is the lack of support to domain scientists in designing and executing their own scientific workflows. Many domain scientists avoid developing and using workflows because the basic objects of workflows are too low-level and high-level tools and mechanisms to aid in workflow construction and use are largely unavailable. In our research, we are prototyping higher-level abstractions and tools to better support scientists in their workflow activities. Specifically, we are developing generic actors that provide abstract interfaces to specific functionality, workflow templates that encapsulate workflow and data patterns that can be reused and adaptedmore » by scientists, and context-awareness mechanisms to gather contextual information from the workflow environment on behalf of the scientist. To evaluate these scientist-centered abstractions on real problems, we apply them to construct and execute scientific workflows in the specific domain area of groundwater modeling and analysis.« less

Workflow as a Service in the Cloud: Architecture and Scheduling Algorithms.

PubMed

Wang, Jianwu; Korambath, Prakashan; Altintas, Ilkay; Davis, Jim; Crawl, Daniel

2014-01-01

With more and more workflow systems adopting cloud as their execution environment, it becomes increasingly challenging on how to efficiently manage various workflows, virtual machines (VMs) and workflow execution on VM instances. To make the system scalable and easy-to-extend, we design a Workflow as a Service (WFaaS) architecture with independent services. A core part of the architecture is how to efficiently respond continuous workflow requests from users and schedule their executions in the cloud. Based on different targets, we propose four heuristic workflow scheduling algorithms for the WFaaS architecture, and analyze the differences and best usages of the algorithms in terms of performance, cost and the price/performance ratio via experimental studies.

Digital stereo photogrammetry for grain-scale monitoring of fluvial surfaces: Error evaluation and workflow optimisation

NASA Astrophysics Data System (ADS)

Bertin, Stephane; Friedrich, Heide; Delmas, Patrice; Chan, Edwin; Gimel'farb, Georgy

2015-03-01

Grain-scale monitoring of fluvial morphology is important for the evaluation of river system dynamics. Significant progress in remote sensing and computer performance allows rapid high-resolution data acquisition, however, applications in fluvial environments remain challenging. Even in a controlled environment, such as a laboratory, the extensive acquisition workflow is prone to the propagation of errors in digital elevation models (DEMs). This is valid for both of the common surface recording techniques: digital stereo photogrammetry and terrestrial laser scanning (TLS). The optimisation of the acquisition process, an effective way to reduce the occurrence of errors, is generally limited by the use of commercial software. Therefore, the removal of evident blunders during post processing is regarded as standard practice, although this may introduce new errors. This paper presents a detailed evaluation of a digital stereo-photogrammetric workflow developed for fluvial hydraulic applications. The introduced workflow is user-friendly and can be adapted to various close-range measurements: imagery is acquired with two Nikon D5100 cameras and processed using non-proprietary "on-the-job" calibration and dense scanline-based stereo matching algorithms. Novel ground truth evaluation studies were designed to identify the DEM errors, which resulted from a combination of calibration errors, inaccurate image rectifications and stereo-matching errors. To ensure optimum DEM quality, we show that systematic DEM errors must be minimised by ensuring a good distribution of control points throughout the image format during calibration. DEM quality is then largely dependent on the imagery utilised. We evaluated the open access multi-scale Retinex algorithm to facilitate the stereo matching, and quantified its influence on DEM quality. Occlusions, inherent to any roughness element, are still a major limiting factor to DEM accuracy. We show that a careful selection of the camera-to-object and baseline distance reduces errors in occluded areas and that realistic ground truths help to quantify those errors.

Formal verification of software-based medical devices considering medical guidelines.

PubMed

Daw, Zamira; Cleaveland, Rance; Vetter, Marcus

2014-01-01

Software-based devices have increasingly become an important part of several clinical scenarios. Due to their critical impact on human life, medical devices have very strict safety requirements. It is therefore necessary to apply verification methods to ensure that the safety requirements are met. Verification of software-based devices is commonly limited to the verification of their internal elements without considering the interaction that these elements have with other devices as well as the application environment in which they are used. Medical guidelines define clinical procedures, which contain the necessary information to completely verify medical devices. The objective of this work was to incorporate medical guidelines into the verification process in order to increase the reliability of the software-based medical devices. Medical devices are developed using the model-driven method deterministic models for signal processing of embedded systems (DMOSES). This method uses unified modeling language (UML) models as a basis for the development of medical devices. The UML activity diagram is used to describe medical guidelines as workflows. The functionality of the medical devices is abstracted as a set of actions that is modeled within these workflows. In this paper, the UML models are verified using the UPPAAL model-checker. For this purpose, a formalization approach for the UML models using timed automaton (TA) is presented. A set of requirements is verified by the proposed approach for the navigation-guided biopsy. This shows the capability for identifying errors or optimization points both in the workflow and in the system design of the navigation device. In addition to the above, an open source eclipse plug-in was developed for the automated transformation of UML models into TA models that are automatically verified using UPPAAL. The proposed method enables developers to model medical devices and their clinical environment using clinical workflows as one UML diagram. Additionally, the system design can be formally verified automatically.

MBAT: a scalable informatics system for unifying digital atlasing workflows.

PubMed

Lee, Daren; Ruffins, Seth; Ng, Queenie; Sane, Nikhil; Anderson, Steve; Toga, Arthur

2010-12-22

Digital atlases provide a common semantic and spatial coordinate system that can be leveraged to compare, contrast, and correlate data from disparate sources. As the quality and amount of biological data continues to advance and grow, searching, referencing, and comparing this data with a researcher's own data is essential. However, the integration process is cumbersome and time-consuming due to misaligned data, implicitly defined associations, and incompatible data sources. This work addressing these challenges by providing a unified and adaptable environment to accelerate the workflow to gather, align, and analyze the data. The MouseBIRN Atlasing Toolkit (MBAT) project was developed as a cross-platform, free open-source application that unifies and accelerates the digital atlas workflow. A tiered, plug-in architecture was designed for the neuroinformatics and genomics goals of the project to provide a modular and extensible design. MBAT provides the ability to use a single query to search and retrieve data from multiple data sources, align image data using the user's preferred registration method, composite data from multiple sources in a common space, and link relevant informatics information to the current view of the data or atlas. The workspaces leverage tool plug-ins to extend and allow future extensions of the basic workspace functionality. A wide variety of tool plug-ins were developed that integrate pre-existing as well as newly created technology into each workspace. Novel atlasing features were also developed, such as supporting multiple label sets, dynamic selection and grouping of labels, and synchronized, context-driven display of ontological data. MBAT empowers researchers to discover correlations among disparate data by providing a unified environment for bringing together distributed reference resources, a user's image data, and biological atlases into the same spatial or semantic context. Through its extensible tiered plug-in architecture, MBAT allows researchers to customize all platform components to quickly achieve personalized workflows.

Quality Metadata Management for Geospatial Scientific Workflows: from Retrieving to Assessing with Online Tools

NASA Astrophysics Data System (ADS)

Leibovici, D. G.; Pourabdollah, A.; Jackson, M.

2011-12-01

Experts and decision-makers use or develop models to monitor global and local changes of the environment. Their activities require the combination of data and processing services in a flow of operations and spatial data computations: a geospatial scientific workflow. The seamless ability to generate, re-use and modify a geospatial scientific workflow is an important requirement but the quality of outcomes is equally much important [1]. Metadata information attached to the data and processes, and particularly their quality, is essential to assess the reliability of the scientific model that represents a workflow [2]. Managing tools, dealing with qualitative and quantitative metadata measures of the quality associated with a workflow, are, therefore, required for the modellers. To ensure interoperability, ISO and OGC standards [3] are to be adopted, allowing for example one to define metadata profiles and to retrieve them via web service interfaces. However these standards need a few extensions when looking at workflows, particularly in the context of geoprocesses metadata. We propose to fill this gap (i) at first through the provision of a metadata profile for the quality of processes, and (ii) through providing a framework, based on XPDL [4], to manage the quality information. Web Processing Services are used to implement a range of metadata analyses on the workflow in order to evaluate and present quality information at different levels of the workflow. This generates the metadata quality, stored in the XPDL file. The focus is (a) on the visual representations of the quality, summarizing the retrieved quality information either from the standardized metadata profiles of the components or from non-standard quality information e.g., Web 2.0 information, and (b) on the estimated qualities of the outputs derived from meta-propagation of uncertainties (a principle that we have introduced [5]). An a priori validation of the future decision-making supported by the outputs of the workflow once run, is then provided using the meta-propagated qualities, obtained without running the workflow [6], together with the visualization pointing out the need to improve the workflow with better data or better processes on the workflow graph itself. [1] Leibovici, DG, Hobona, G Stock, K Jackson, M (2009) Qualifying geospatial workfow models for adaptive controlled validity and accuracy. In: IEEE 17th GeoInformatics, 1-5 [2] Leibovici, DG, Pourabdollah, A (2010a) Workflow Uncertainty using a Metamodel Framework and Metadata for Data and Processes. OGC TC/PC Meetings, September 2010, Toulouse, France [3] OGC (2011) www.opengeospatial.org [4] XPDL (2008) Workflow Process Definition Interface - XML Process Definition Language.Workflow Management Coalition, Document WfMC-TC-1025, 2008 [5] Leibovici, DG Pourabdollah, A Jackson, M (2011) Meta-propagation of Uncertainties for Scientific Workflow Management in Interoperable Spatial Data Infrastructures. In: Proceedings of the European Geosciences Union (EGU2011), April 2011, Austria [6] Pourabdollah, A Leibovici, DG Jackson, M (2011) MetaPunT: an Open Source tool for Meta-Propagation of uncerTainties in Geospatial Processing. In: Proceedings of OSGIS2011, June 2011, Nottingham, UK

Seamless online science workflow development and collaboration using IDL and the ENVI Services Engine

NASA Astrophysics Data System (ADS)

Harris, A. T.; Ramachandran, R.; Maskey, M.

2013-12-01

The Exelis-developed IDL and ENVI software are ubiquitous tools in Earth science research environments. The IDL Workbench is used by the Earth science community for programming custom data analysis and visualization modules. ENVI is a software solution for processing and analyzing geospatial imagery that combines support for multiple Earth observation scientific data types (optical, thermal, multi-spectral, hyperspectral, SAR, LiDAR) with advanced image processing and analysis algorithms. The ENVI & IDL Services Engine (ESE) is an Earth science data processing engine that allows researchers to use open standards to rapidly create, publish and deploy advanced Earth science data analytics within any existing enterprise infrastructure. Although powerful in many ways, the tools lack collaborative features out-of-box. Thus, as part of the NASA funded project, Collaborative Workbench to Accelerate Science Algorithm Development, researchers at the University of Alabama in Huntsville and Exelis have developed plugins that allow seamless research collaboration from within IDL workbench. Such additional features within IDL workbench are possible because IDL workbench is built using the Eclipse Rich Client Platform (RCP). RCP applications allow custom plugins to be dropped in for extended functionalities. Specific functionalities of the plugins include creating complex workflows based on IDL application source code, submitting workflows to be executed by ESE in the cloud, and sharing and cloning of workflows among collaborators. All these functionalities are available to scientists without leaving their IDL workbench. Because ESE can interoperate with any middleware, scientific programmers can readily string together IDL processing tasks (or tasks written in other languages like C++, Java or Python) to create complex workflows for deployment within their current enterprise architecture (e.g. ArcGIS Server, GeoServer, Apache ODE or SciFlo from JPL). Using the collaborative IDL Workbench, coupled with ESE for execution in the cloud, asynchronous workflows could be executed in batch mode on large data in the cloud. We envision that a scientist will initially develop a scientific workflow locally on a small set of data. Once tested, the scientist will deploy the workflow to the cloud for execution. Depending on the results, the scientist may share the workflow and results, allowing them to be stored in a community catalog and instantly loaded into the IDL Workbench of other scientists. Thereupon, scientists can clone and modify or execute the workflow with different input parameters. The Collaborative Workbench will provide a platform for collaboration in the cloud, helping Earth scientists solve big-data problems in the Earth and planetary sciences.

chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.

PubMed

Lee, Man-Ling; Aliagas, Ignacio; Feng, Jianwen A; Gabriel, Thomas; O'Donnell, T J; Sellers, Benjamin D; Wiswedel, Bernd; Gobbi, Alberto

2017-06-12

Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemalot is a set of command line programs with a wide range of functionalities for cheminformatics. The chemalot_knime package allows command line programs that read and write SD files from stdin and to stdout to be wrapped into KNIME nodes. The combination of chemalot and chemalot_knime not only facilitates the compilation and maintenance of sequences of command line programs but also allows KNIME workflows to take advantage of the compute power of a LINUX cluster. Use of the command line programs is demonstrated in three different workflow examples: (1) A workflow to create a data file with project-relevant data for structure-activity or property analysis and other type of investigations, (2) The creation of a quantitative structure-property-relationship model using the command line programs via KNIME nodes, and (3) The analysis of strain energy in small molecule ligand conformations from the Protein Data Bank database. The chemalot and chemalot_knime packages provide lightweight and powerful tools for many tasks in cheminformatics. They are easily integrated with other open source and commercial command line tools and can be combined to build new and even more powerful tools. The chemalot_knime package facilitates the generation and maintenance of user-defined command line workflows, taking advantage of the graphical design capabilities in KNIME. Graphical abstract Example KNIME workflow with chemalot nodes and the corresponding command line pipe.

GUIdock: Using Docker Containers with a Common Graphics User Interface to Address the Reproducibility of Research

PubMed Central

Yeung, Ka Yee

2016-01-01

Reproducibility is vital in science. For complex computational methods, it is often necessary, not just to recreate the code, but also the software and hardware environment to reproduce results. Virtual machines, and container software such as Docker, make it possible to reproduce the exact environment regardless of the underlying hardware and operating system. However, workflows that use Graphical User Interfaces (GUIs) remain difficult to replicate on different host systems as there is no high level graphical software layer common to all platforms. GUIdock allows for the facile distribution of a systems biology application along with its graphics environment. Complex graphics based workflows, ubiquitous in systems biology, can now be easily exported and reproduced on many different platforms. GUIdock uses Docker, an open source project that provides a container with only the absolutely necessary software dependencies and configures a common X Windows (X11) graphic interface on Linux, Macintosh and Windows platforms. As proof of concept, we present a Docker package that contains a Bioconductor application written in R and C++ called networkBMA for gene network inference. Our package also includes Cytoscape, a java-based platform with a graphical user interface for visualizing and analyzing gene networks, and the CyNetworkBMA app, a Cytoscape app that allows the use of networkBMA via the user-friendly Cytoscape interface. PMID:27045593

GUIdock: Using Docker Containers with a Common Graphics User Interface to Address the Reproducibility of Research.

PubMed

Hung, Ling-Hong; Kristiyanto, Daniel; Lee, Sung Bong; Yeung, Ka Yee

2016-01-01

Reproducibility is vital in science. For complex computational methods, it is often necessary, not just to recreate the code, but also the software and hardware environment to reproduce results. Virtual machines, and container software such as Docker, make it possible to reproduce the exact environment regardless of the underlying hardware and operating system. However, workflows that use Graphical User Interfaces (GUIs) remain difficult to replicate on different host systems as there is no high level graphical software layer common to all platforms. GUIdock allows for the facile distribution of a systems biology application along with its graphics environment. Complex graphics based workflows, ubiquitous in systems biology, can now be easily exported and reproduced on many different platforms. GUIdock uses Docker, an open source project that provides a container with only the absolutely necessary software dependencies and configures a common X Windows (X11) graphic interface on Linux, Macintosh and Windows platforms. As proof of concept, we present a Docker package that contains a Bioconductor application written in R and C++ called networkBMA for gene network inference. Our package also includes Cytoscape, a java-based platform with a graphical user interface for visualizing and analyzing gene networks, and the CyNetworkBMA app, a Cytoscape app that allows the use of networkBMA via the user-friendly Cytoscape interface.

Workflow as a Service in the Cloud: Architecture and Scheduling Algorithms

PubMed Central

Wang, Jianwu; Korambath, Prakashan; Altintas, Ilkay; Davis, Jim; Crawl, Daniel

2017-01-01

With more and more workflow systems adopting cloud as their execution environment, it becomes increasingly challenging on how to efficiently manage various workflows, virtual machines (VMs) and workflow execution on VM instances. To make the system scalable and easy-to-extend, we design a Workflow as a Service (WFaaS) architecture with independent services. A core part of the architecture is how to efficiently respond continuous workflow requests from users and schedule their executions in the cloud. Based on different targets, we propose four heuristic workflow scheduling algorithms for the WFaaS architecture, and analyze the differences and best usages of the algorithms in terms of performance, cost and the price/performance ratio via experimental studies. PMID:29399237

Systematic Refinement of a Health Information Technology Time and Motion Workflow Instrument for Inpatient Nursing Care using a Standardized Interface Terminology

PubMed Central

Zhang, Yi; Monsen, Karen A; Adam, Terrence J; Pieczkiewicz, David S; Daman, Megan; Melton, Genevieve B

2011-01-01

Time and motion (T&M) studies provide an objective method to measure the expenditure of time by clinicians. While some instruments for T&M studies have been designed to evaluate health information technology (HIT), these instruments have not been designed for nursing workflow. We took an existing open source HIT T&M study application designed to evaluate physicians in the ambulatory setting and rationally adapted it through empiric observations to record nursing activities in the inpatient setting and linked this instrument to an existing interface terminology, the Omaha System. Nursing activities involved several dimensions and could include multiple activities occurring simultaneously, requiring significant instrument redesign. 94% of the activities from the study instrument mapped adequately to the Omaha System. T&M study instruments require customization in design optimize them for different environments, such as inpatient nursing, to enable optimal data collection. Interface terminologies show promise as a framework for recording and analyzing T&M study data. PMID:22195228

Anima: Modular Workflow System for Comprehensive Image Data Analysis

PubMed Central

Rantanen, Ville; Valori, Miko; Hautaniemi, Sampsa

2014-01-01

Modern microscopes produce vast amounts of image data, and computational methods are needed to analyze and interpret these data. Furthermore, a single image analysis project may require tens or hundreds of analysis steps starting from data import and pre-processing to segmentation and statistical analysis; and ending with visualization and reporting. To manage such large-scale image data analysis projects, we present here a modular workflow system called Anima. Anima is designed for comprehensive and efficient image data analysis development, and it contains several features that are crucial in high-throughput image data analysis: programing language independence, batch processing, easily customized data processing, interoperability with other software via application programing interfaces, and advanced multivariate statistical analysis. The utility of Anima is shown with two case studies focusing on testing different algorithms developed in different imaging platforms and an automated prediction of alive/dead C. elegans worms by integrating several analysis environments. Anima is a fully open source and available with documentation at www.anduril.org/anima. PMID:25126541

Establishing powder-handling workflow practices and standard operating procedures: compounding pharmacy and safety.

PubMed

Prince, Bryan; Lundevall, Jeremy

2014-01-01

This is an ongoing discussion and analysis of powder-handling safety in the compounding pharmacy laboratory that started in the November/December 2013 issue of the International Journal of Pharmaceutical Compounding. In the previous technical article, we established that most chemical powders handled during compounding procedures have an established occupational exposure limits and that powders are micronized during manipulation. All micronized powders handled on an open bench create health hazards to the technicians and create a potential for cross-contamination to the lab environment. Proper identification of the chemical hazard and established standard operating procedures in direct correlation to Good Lab Practices when working inside a powder hood will positively improve the compounding pharmacy's work environment.

Progress in digital color workflow understanding in the International Color Consortium (ICC) Workflow WG

NASA Astrophysics Data System (ADS)

McCarthy, Ann

2006-01-01

The ICC Workflow WG serves as the bridge between ICC color management technologies and use of those technologies in real world color production applications. ICC color management is applicable to and is used in a wide range of color systems, from highly specialized digital cinema color special effects to high volume publications printing to home photography. The ICC Workflow WG works to align ICC technologies so that the color management needs of these diverse use case systems are addressed in an open, platform independent manner. This report provides a high level summary of the ICC Workflow WG objectives and work to date, focusing on the ways in which workflow can impact image quality and color systems performance. The 'ICC Workflow Primitives' and 'ICC Workflow Patterns and Dimensions' workflow models are covered in some detail. Consider the questions, "How much of dissatisfaction with color management today is the result of 'the wrong color transformation at the wrong time' and 'I can't get to the right conversion at the right point in my work process'?" Put another way, consider how image quality through a workflow can be negatively affected when the coordination and control level of the color management system is not sufficient.

Open Textbook Proof-of-Concept via Connexions

ERIC Educational Resources Information Center

Baker, Judy; Thierstein, Joel; Fletcher, Kathi; Kaur, Manpreet; Emmons, Jonathan

2009-01-01

To address the high cost of textbooks, Rice University's Connexions and the Community College Open Textbook Project (CCOTP) collaborated to develop a proof-of-concept free and open textbook. The proof-of-concept served to document a workflow process that would support adoption of open textbooks. Open textbooks provide faculty and students with a…

Asterism: an integrated, complete, and open-source approach for running seismologist continuous data-intensive analysis on heterogeneous systems

NASA Astrophysics Data System (ADS)

Ferreira da Silva, R.; Filgueira, R.; Deelman, E.; Atkinson, M.

2016-12-01

We present Asterism, an open source data-intensive framework, which combines the Pegasus and dispel4py workflow systems. Asterism aims to simplify the effort required to develop data-intensive applications that run across multiple heterogeneous resources, without users having to: re-formulate their methods according to different enactment systems; manage the data distribution across systems; parallelize their methods; co-place and schedule their methods with computing resources; and store and transfer large/small volumes of data. Asterism's key element is to leverage the strengths of each workflow system: dispel4py allows developing scientific applications locally and then automatically parallelize and scale them on a wide range of HPC infrastructures with no changes to the application's code; Pegasus orchestrates the distributed execution of applications while providing portability, automated data management, recovery, debugging, and monitoring, without users needing to worry about the particulars of the target execution systems. Asterism leverages the level of abstractions provided by each workflow system to describe hybrid workflows where no information about the underlying infrastructure is required beforehand. The feasibility of Asterism has been evaluated using the seismic ambient noise cross-correlation application, a common data-intensive analysis pattern used by many seismologists. The application preprocesses (Phase1) and cross-correlates (Phase2) traces from several seismic stations. The Asterism workflow is implemented as a Pegasus workflow composed of two tasks (Phase1 and Phase2), where each phase represents a dispel4py workflow. Pegasus tasks describe the in/output data at a logical level, the data dependency between tasks, and the e-Infrastructures and the execution engine to run each dispel4py workflow. We have instantiated the workflow using data from 1000 stations from the IRIS services, and run it across two heterogeneous resources described as Docker containers: MPI (Container2) and Storm (Container3) clusters (Figure 1). Each dispel4py workflow is mapped to a particular execution engine, and data transfers between resources are automatically handled by Pegasus. Asterism is freely available online at http://github.com/dispel4py/pegasus_dispel4py.

Disruption of Radiologist Workflow.

PubMed

Kansagra, Akash P; Liu, Kevin; Yu, John-Paul J

2016-01-01

The effect of disruptions has been studied extensively in surgery and emergency medicine, and a number of solutions-such as preoperative checklists-have been implemented to enforce the integrity of critical safety-related workflows. Disruptions of the highly complex and cognitively demanding workflow of modern clinical radiology have only recently attracted attention as a potential safety hazard. In this article, we describe the variety of disruptions that arise in the reading room environment, review approaches that other specialties have taken to mitigate workflow disruption, and suggest possible solutions for workflow improvement in radiology. Copyright © 2015 Mosby, Inc. All rights reserved.

Workflows and Provenance: Toward Information Science Solutions for the Natural Sciences.

PubMed

Gryk, Michael R; Ludäscher, Bertram

2017-01-01

The era of big data and ubiquitous computation has brought with it concerns about ensuring reproducibility in this new research environment. It is easy to assume computational methods self-document by their very nature of being exact, deterministic processes. However, similar to laboratory experiments, ensuring reproducibility in the computational realm requires the documentation of both the protocols used (workflows) as well as a detailed description of the computational environment: algorithms, implementations, software environments as well as the data ingested and execution logs of the computation. These two aspects of computational reproducibility (workflows and execution details) are discussed in the context of biomolecular Nuclear Magnetic Resonance spectroscopy (bioNMR) as well as the PRIMAD model for computational reproducibility.

IN13B-1660: Analytics and Visualization Pipelines for Big Data on the NASA Earth Exchange (NEX) and OpenNEX

NASA Technical Reports Server (NTRS)

Chaudhary, Aashish; Votava, Petr; Nemani, Ramakrishna R.; Michaelis, Andrew; Kotfila, Chris

2016-01-01

We are developing capabilities for an integrated petabyte-scale Earth science collaborative analysis and visualization environment. The ultimate goal is to deploy this environment within the NASA Earth Exchange (NEX) and OpenNEX in order to enhance existing science data production pipelines in both high-performance computing (HPC) and cloud environments. Bridging of HPC and cloud is a fairly new concept under active research and this system significantly enhances the ability of the scientific community to accelerate analysis and visualization of Earth science data from NASA missions, model outputs and other sources. We have developed a web-based system that seamlessly interfaces with both high-performance computing (HPC) and cloud environments, providing tools that enable science teams to develop and deploy large-scale analysis, visualization and QA pipelines of both the production process and the data products, and enable sharing results with the community. Our project is developed in several stages each addressing separate challenge - workflow integration, parallel execution in either cloud or HPC environments and big-data analytics or visualization. This work benefits a number of existing and upcoming projects supported by NEX, such as the Web Enabled Landsat Data (WELD), where we are developing a new QA pipeline for the 25PB system.

Analytics and Visualization Pipelines for Big ­Data on the NASA Earth Exchange (NEX) and OpenNEX

NASA Astrophysics Data System (ADS)

Chaudhary, A.; Votava, P.; Nemani, R. R.; Michaelis, A.; Kotfila, C.

2016-12-01

We are developing capabilities for an integrated petabyte-scale Earth science collaborative analysis and visualization environment. The ultimate goal is to deploy this environment within the NASA Earth Exchange (NEX) and OpenNEX in order to enhance existing science data production pipelines in both high-performance computing (HPC) and cloud environments. Bridging of HPC and cloud is a fairly new concept under active research and this system significantly enhances the ability of the scientific community to accelerate analysis and visualization of Earth science data from NASA missions, model outputs and other sources. We have developed a web-based system that seamlessly interfaces with both high-performance computing (HPC) and cloud environments, providing tools that enable science teams to develop and deploy large-scale analysis, visualization and QA pipelines of both the production process and the data products, and enable sharing results with the community. Our project is developed in several stages each addressing separate challenge - workflow integration, parallel execution in either cloud or HPC environments and big-data analytics or visualization. This work benefits a number of existing and upcoming projects supported by NEX, such as the Web Enabled Landsat Data (WELD), where we are developing a new QA pipeline for the 25PB system.

STSE: Spatio-Temporal Simulation Environment Dedicated to Biology.

PubMed

Stoma, Szymon; Fröhlich, Martina; Gerber, Susanne; Klipp, Edda

2011-04-28

Recently, the availability of high-resolution microscopy together with the advancements in the development of biomarkers as reporters of biomolecular interactions increased the importance of imaging methods in molecular cell biology. These techniques enable the investigation of cellular characteristics like volume, size and geometry as well as volume and geometry of intracellular compartments, and the amount of existing proteins in a spatially resolved manner. Such detailed investigations opened up many new areas of research in the study of spatial, complex and dynamic cellular systems. One of the crucial challenges for the study of such systems is the design of a well stuctured and optimized workflow to provide a systematic and efficient hypothesis verification. Computer Science can efficiently address this task by providing software that facilitates handling, analysis, and evaluation of biological data to the benefit of experimenters and modelers. The Spatio-Temporal Simulation Environment (STSE) is a set of open-source tools provided to conduct spatio-temporal simulations in discrete structures based on microscopy images. The framework contains modules to digitize, represent, analyze, and mathematically model spatial distributions of biochemical species. Graphical user interface (GUI) tools provided with the software enable meshing of the simulation space based on the Voronoi concept. In addition, it supports to automatically acquire spatial information to the mesh from the images based on pixel luminosity (e.g. corresponding to molecular levels from microscopy images). STSE is freely available either as a stand-alone version or included in the linux live distribution Systems Biology Operational Software (SB.OS) and can be downloaded from http://www.stse-software.org/. The Python source code as well as a comprehensive user manual and video tutorials are also offered to the research community. We discuss main concepts of the STSE design and workflow. We demonstrate it's usefulness using the example of a signaling cascade leading to formation of a morphological gradient of Fus3 within the cytoplasm of the mating yeast cell Saccharomyces cerevisiae. STSE is an efficient and powerful novel platform, designed for computational handling and evaluation of microscopic images. It allows for an uninterrupted workflow including digitization, representation, analysis, and mathematical modeling. By providing the means to relate the simulation to the image data it allows for systematic, image driven model validation or rejection. STSE can be scripted and extended using the Python language. STSE should be considered rather as an API together with workflow guidelines and a collection of GUI tools than a stand alone application. The priority of the project is to provide an easy and intuitive way of extending and customizing software using the Python language.

Flexible workflow sharing and execution services for e-scientists

NASA Astrophysics Data System (ADS)

Kacsuk, Péter; Terstyanszky, Gábor; Kiss, Tamas; Sipos, Gergely

2013-04-01

The sequence of computational and data manipulation steps required to perform a specific scientific analysis is called a workflow. Workflows that orchestrate data and/or compute intensive applications on Distributed Computing Infrastructures (DCIs) recently became standard tools in e-science. At the same time the broad and fragmented landscape of workflows and DCIs slows down the uptake of workflow-based work. The development, sharing, integration and execution of workflows is still a challenge for many scientists. The FP7 "Sharing Interoperable Workflow for Large-Scale Scientific Simulation on Available DCIs" (SHIWA) project significantly improved the situation, with a simulation platform that connects different workflow systems, different workflow languages, different DCIs and workflows into a single, interoperable unit. The SHIWA Simulation Platform is a service package, already used by various scientific communities, and used as a tool by the recently started ER-flow FP7 project to expand the use of workflows among European scientists. The presentation will introduce the SHIWA Simulation Platform and the services that ER-flow provides based on the platform to space and earth science researchers. The SHIWA Simulation Platform includes: 1. SHIWA Repository: A database where workflows and meta-data about workflows can be stored. The database is a central repository to discover and share workflows within and among communities . 2. SHIWA Portal: A web portal that is integrated with the SHIWA Repository and includes a workflow executor engine that can orchestrate various types of workflows on various grid and cloud platforms. 3. SHIWA Desktop: A desktop environment that provides similar access capabilities than the SHIWA Portal, however it runs on the users' desktops/laptops instead of a portal server. 4. Workflow engines: the ASKALON, Galaxy, GWES, Kepler, LONI Pipeline, MOTEUR, Pegasus, P-GRADE, ProActive, Triana, Taverna and WS-PGRADE workflow engines are already integrated with the execution engine of the SHIWA Portal. Other engines can be added when required. Through the SHIWA Portal one can define and run simulations on the SHIWA Virtual Organisation, an e-infrastructure that gathers computing and data resources from various DCIs, including the European Grid Infrastructure. The Portal via third party workflow engines provides support for the most widely used academic workflow engines and it can be extended with other engines on demand. Such extensions translate between workflow languages and facilitate the nesting of workflows into larger workflows even when those are written in different languages and require different interpreters for execution. Through the workflow repository and the portal lonely scientists and scientific collaborations can share and offer workflows for reuse and execution. Given the integrated nature of the SHIWA Simulation Platform the shared workflows can be executed online, without installing any special client environment and downloading workflows. The FP7 "Building a European Research Community through Interoperable Workflows and Data" (ER-flow) project disseminates the achievements of the SHIWA project and use these achievements to build workflow user communities across Europe. ER-flow provides application supports to research communities within and beyond the project consortium to develop, share and run workflows with the SHIWA Simulation Platform.

3D Printing of CT Dataset: Validation of an Open Source and Consumer-Available Workflow.

PubMed

Bortolotto, Chandra; Eshja, Esmeralda; Peroni, Caterina; Orlandi, Matteo A; Bizzotto, Nicola; Poggi, Paolo

2016-02-01

The broad availability of cheap three-dimensional (3D) printing equipment has raised the need for a thorough analysis on its effects on clinical accuracy. Our aim is to determine whether the accuracy of 3D printing process is affected by the use of a low-budget workflow based on open source software and consumer's commercially available 3D printers. A group of test objects was scanned with a 64-slice computed tomography (CT) in order to build their 3D copies. CT datasets were elaborated using a software chain based on three free and open source software. Objects were printed out with a commercially available 3D printer. Both the 3D copies and the test objects were measured using a digital professional caliper. Overall, the objects' mean absolute difference between test objects and 3D copies is 0.23 mm and the mean relative difference amounts to 0.55 %. Our results demonstrate that the accuracy of 3D printing process remains high despite the use of a low-budget workflow.

Meta-manager: a requirements analysis.

PubMed

Cook, J F; Rozenblit, J W; Chacko, A K; Martinez, R; Timboe, H L

1999-05-01

The digital imaging network-picture-archiving and communications system (DIN-PACS) will be implemented in ten sites within the Great Plains Regional Medical Command (GPRMC). This network of PACS and teleradiology technology over a shared T1 network has opened the door for round the clock radiology coverage of all sites. However, the concept of a virtual radiology environment poses new issues for military medicine. A new workflow management system must be developed. This workflow management system will allow us to efficiently resolve these issues including quality of care, availability, severe capitation, and quality of the workforce. The design process of this management system must employ existing technology, operate over various telecommunication networks and protocols, be independent of platform operating systems, be flexible and scaleable, and involve the end user at the outset in the design process for which it is developed. Using the unified modeling language (UML), the specifications for this new business management system were created in concert between the University of Arizona and the GPRMC. These specifications detail a management system operating through a common object request brokered architecture (CORBA) environment. In this presentation, we characterize the Meta-Manager management system including aspects of intelligence, interfacility routing, fail-safe operations, and expected improvements in patient care and efficiency.

Crop classification and mapping based on Sentinel missions data in cloud environment

NASA Astrophysics Data System (ADS)

Lavreniuk, M. S.; Kussul, N.; Shelestov, A.; Vasiliev, V.

2017-12-01

Availability of high resolution satellite imagery (Sentinel-1/2/3, Landsat) over large territories opens new opportunities in agricultural monitoring. In particular, it becomes feasible to solve crop classification and crop mapping task at country and regional scale using time series of heterogenous satellite imagery. But in this case, we face with the problem of Big Data. Dealing with time series of high resolution (10 m) multispectral imagery we need to download huge volumes of data and then process them. The solution is to move "processing chain" closer to data itself to drastically shorten time for data transfer. One more advantage of such approach is the possibility to parallelize data processing workflow and efficiently implement machine learning algorithms. This could be done with cloud platform where Sentinel imagery are stored. In this study, we investigate usability and efficiency of two different cloud platforms Amazon and Google for crop classification and crop mapping problems. Two pilot areas were investigated - Ukraine and England. Google provides user friendly environment Google Earth Engine for Earth observation applications with a lot of data processing and machine learning tools already deployed. At the same time with Amazon one gets much more flexibility in implementation of his own workflow. Detailed analysis of pros and cons will be done in the presentation.

Effects of a cost-effective surgical workflow on cosmesis and patient's satisfaction in open thyroid surgery.

PubMed

Billmann, Franck; Bokor-Billmann, Therezia; Voigt, Joachim; Kiffner, Erhard

2013-01-01

In thyroid surgery, minimally invasive procedures are thought to improve cosmesis and patient's satisfaction. However, studies using standardized tools are scarce, and results are controversial. Moreover, minimally invasive techniques raise the question of material costs in a context of health spending cuts. The aim of the present study is to test a cost-effective surgical workflow to improve cosmesis in conventional open thyroid surgery. Our study ran between January 2009 and November 2010, and was based on a prospectively maintained thyroid surgery register. Patients operated for benign thyroid diseases were included. Since January 2010, a standardized surgical workflow was used in addition to the reference open procedure to improve the outcome. Two groups were created: (1) G1 group (patients operated with the reference technique), (2) G2 group (patients operated with our workflow in addition to reference technique). Patients were investigated for postoperative outcomes, self-evaluated body image, cosmetic and self-confidence scores. 820 patients were included in the present study. The overall body image and cosmetic scores were significantly better in the G2 group (P < 0.05). No significant difference was noted in terms of surgical outcomes, scar length, and self-confidence. Our surgical workflow in conjunction with the reference technique is safe and shows significant better results in terms of body image and cosmesis than do the reference technique alone. Thus, we recommend its implementation in order to improve outcomes in a cost-effective way. The limitations of the present study should be kept in mind in the elaboration of future studies. Copyright © 2012 Surgical Associates Ltd. Published by Elsevier Ltd. All rights reserved.

An open source workflow for 3D printouts of scientific data volumes

NASA Astrophysics Data System (ADS)

Loewe, P.; Klump, J. F.; Wickert, J.; Ludwig, M.; Frigeri, A.

2013-12-01

As the amount of scientific data continues to grow, researchers need new tools to help them visualize complex data. Immersive data-visualisations are helpful, yet fail to provide tactile feedback and sensory feedback on spatial orientation, as provided from tangible objects. The gap in sensory feedback from virtual objects leads to the development of tangible representations of geospatial information to solve real world problems. Examples are animated globes [1], interactive environments like tangible GIS [2], and on demand 3D prints. The production of a tangible representation of a scientific data set is one step in a line of scientific thinking, leading from the physical world into scientific reasoning and back: The process starts with a physical observation, or from a data stream generated by an environmental sensor. This data stream is turned into a geo-referenced data set. This data is turned into a volume representation which is converted into command sequences for the printing device, leading to the creation of a 3D printout. As a last, but crucial step, this new object has to be documented and linked to the associated metadata, and curated in long term repositories to preserve its scientific meaning and context. The workflow to produce tangible 3D data-prints from science data at the German Research Centre for Geosciences (GFZ) was implemented as a software based on the Free and Open Source Geoinformatics tools GRASS GIS and Paraview. The workflow was successfully validated in various application scenarios at GFZ using a RapMan printer to create 3D specimens of elevation models, geological underground models, ice penetrating radar soundings for planetology, and space time stacks for Tsunami model quality assessment. While these first pilot applications have demonstrated the feasibility of the overall approach [3], current research focuses on the provision of the workflow as Software as a Service (SAAS), thematic generalisation of information content and long term curation. [1] http://www.arcscience.com/systemDetails/omniTechnology.html [2] http://video.esri.com/watch/53/landscape-design-with-tangible-gis [3] Löwe et al. (2013), Geophysical Research Abstracts, Vol. 15, EGU2013-1544-1.

Radiography for intensive care: participatory process analysis in a PACS-equipped and film/screen environment

NASA Astrophysics Data System (ADS)

Peer, Regina; Peer, Siegfried; Sander, Heike; Marsolek, Ingo; Koller, Wolfgang; Pappert, Dirk; Hierholzer, Johannes

2002-05-01

If new technology is introduced into medical practice it must prove to make a difference. However traditional approaches of outcome analysis failed to show a direct benefit of PACS on patient care and economical benefits are still in debate. A participatory process analysis was performed to compare workflow in a film based hospital and a PACS environment. This included direct observation of work processes, interview of involved staff, structural analysis and discussion of observations with staff members. After definition of common structures strong and weak workflow steps were evaluated. With a common workflow structure in both hospitals, benefits of PACS were revealed in workflow steps related to image reporting with simultaneous image access for ICU-physicians and radiologists, archiving of images as well as image and report distribution. However PACS alone is not able to cover the complete process of 'radiography for intensive care' from ordering of an image till provision of the final product equals image + report. Interference of electronic workflow with analogue process steps such as paper based ordering reduces the potential benefits of PACS. In this regard workflow modeling proved to be very helpful for the evaluation of complex work processes linking radiology and the ICU.

Exploring Dental Providers’ Workflow in an Electronic Dental Record Environment

PubMed Central

Schwei, Kelsey M; Cooper, Ryan; Mahnke, Andrea N.; Ye, Zhan

2016-01-01

Summary Background A workflow is defined as a predefined set of work steps and partial ordering of these steps in any environment to achieve the expected outcome. Few studies have investigated the workflow of providers in a dental office. It is important to understand the interaction of dental providers with the existing technologies at point of care to assess breakdown in the workflow which could contribute to better technology designs. Objective The study objective was to assess electronic dental record (EDR) workflows using time and motion methodology in order to identify breakdowns and opportunities for process improvement. Methods A time and motion methodology was used to study the human-computer interaction and workflow of dental providers with an EDR in four dental centers at a large healthcare organization. A data collection tool was developed to capture the workflow of dental providers and staff while they interacted with an EDR during initial, planned, and emergency patient visits, and at the front desk. Qualitative and quantitative analysis was conducted on the observational data. Results Breakdowns in workflow were identified while posting charges, viewing radiographs, e-prescribing, and interacting with patient scheduler. EDR interaction time was significantly different between dentists and dental assistants (6:20 min vs. 10:57 min, p = 0.013) and between dentists and dental hygienists (6:20 min vs. 9:36 min, p = 0.003). Conclusions On average, a dentist spent far less time than dental assistants and dental hygienists in data recording within the EDR. PMID:27437058

Agile parallel bioinformatics workflow management using Pwrake.

PubMed

Mishima, Hiroyuki; Sasaki, Kensaku; Tanaka, Masahiro; Tatebe, Osamu; Yoshiura, Koh-Ichiro

2011-09-08

In bioinformatics projects, scientific workflow systems are widely used to manage computational procedures. Full-featured workflow systems have been proposed to fulfil the demand for workflow management. However, such systems tend to be over-weighted for actual bioinformatics practices. We realize that quick deployment of cutting-edge software implementing advanced algorithms and data formats, and continuous adaptation to changes in computational resources and the environment are often prioritized in scientific workflow management. These features have a greater affinity with the agile software development method through iterative development phases after trial and error.Here, we show the application of a scientific workflow system Pwrake to bioinformatics workflows. Pwrake is a parallel workflow extension of Ruby's standard build tool Rake, the flexibility of which has been demonstrated in the astronomy domain. Therefore, we hypothesize that Pwrake also has advantages in actual bioinformatics workflows. We implemented the Pwrake workflows to process next generation sequencing data using the Genomic Analysis Toolkit (GATK) and Dindel. GATK and Dindel workflows are typical examples of sequential and parallel workflows, respectively. We found that in practice, actual scientific workflow development iterates over two phases, the workflow definition phase and the parameter adjustment phase. We introduced separate workflow definitions to help focus on each of the two developmental phases, as well as helper methods to simplify the descriptions. This approach increased iterative development efficiency. Moreover, we implemented combined workflows to demonstrate modularity of the GATK and Dindel workflows. Pwrake enables agile management of scientific workflows in the bioinformatics domain. The internal domain specific language design built on Ruby gives the flexibility of rakefiles for writing scientific workflows. Furthermore, readability and maintainability of rakefiles may facilitate sharing workflows among the scientific community. Workflows for GATK and Dindel are available at http://github.com/misshie/Workflows.

Agile parallel bioinformatics workflow management using Pwrake

PubMed Central

2011-01-01

Background In bioinformatics projects, scientific workflow systems are widely used to manage computational procedures. Full-featured workflow systems have been proposed to fulfil the demand for workflow management. However, such systems tend to be over-weighted for actual bioinformatics practices. We realize that quick deployment of cutting-edge software implementing advanced algorithms and data formats, and continuous adaptation to changes in computational resources and the environment are often prioritized in scientific workflow management. These features have a greater affinity with the agile software development method through iterative development phases after trial and error. Here, we show the application of a scientific workflow system Pwrake to bioinformatics workflows. Pwrake is a parallel workflow extension of Ruby's standard build tool Rake, the flexibility of which has been demonstrated in the astronomy domain. Therefore, we hypothesize that Pwrake also has advantages in actual bioinformatics workflows. Findings We implemented the Pwrake workflows to process next generation sequencing data using the Genomic Analysis Toolkit (GATK) and Dindel. GATK and Dindel workflows are typical examples of sequential and parallel workflows, respectively. We found that in practice, actual scientific workflow development iterates over two phases, the workflow definition phase and the parameter adjustment phase. We introduced separate workflow definitions to help focus on each of the two developmental phases, as well as helper methods to simplify the descriptions. This approach increased iterative development efficiency. Moreover, we implemented combined workflows to demonstrate modularity of the GATK and Dindel workflows. Conclusions Pwrake enables agile management of scientific workflows in the bioinformatics domain. The internal domain specific language design built on Ruby gives the flexibility of rakefiles for writing scientific workflows. Furthermore, readability and maintainability of rakefiles may facilitate sharing workflows among the scientific community. Workflows for GATK and Dindel are available at http://github.com/misshie/Workflows. PMID:21899774

JMS: An Open Source Workflow Management System and Web-Based Cluster Front-End for High Performance Computing.

PubMed

Brown, David K; Penkler, David L; Musyoka, Thommas M; Bishop, Özlem Tastan

2015-01-01

Complex computational pipelines are becoming a staple of modern scientific research. Often these pipelines are resource intensive and require days of computing time. In such cases, it makes sense to run them over high performance computing (HPC) clusters where they can take advantage of the aggregated resources of many powerful computers. In addition to this, researchers often want to integrate their workflows into their own web servers. In these cases, software is needed to manage the submission of jobs from the web interface to the cluster and then return the results once the job has finished executing. We have developed the Job Management System (JMS), a workflow management system and web interface for high performance computing (HPC). JMS provides users with a user-friendly web interface for creating complex workflows with multiple stages. It integrates this workflow functionality with the resource manager, a tool that is used to control and manage batch jobs on HPC clusters. As such, JMS combines workflow management functionality with cluster administration functionality. In addition, JMS provides developer tools including a code editor and the ability to version tools and scripts. JMS can be used by researchers from any field to build and run complex computational pipelines and provides functionality to include these pipelines in external interfaces. JMS is currently being used to house a number of bioinformatics pipelines at the Research Unit in Bioinformatics (RUBi) at Rhodes University. JMS is an open-source project and is freely available at https://github.com/RUBi-ZA/JMS.

JMS: An Open Source Workflow Management System and Web-Based Cluster Front-End for High Performance Computing

PubMed Central

Brown, David K.; Penkler, David L.; Musyoka, Thommas M.; Bishop, Özlem Tastan

2015-01-01

Complex computational pipelines are becoming a staple of modern scientific research. Often these pipelines are resource intensive and require days of computing time. In such cases, it makes sense to run them over high performance computing (HPC) clusters where they can take advantage of the aggregated resources of many powerful computers. In addition to this, researchers often want to integrate their workflows into their own web servers. In these cases, software is needed to manage the submission of jobs from the web interface to the cluster and then return the results once the job has finished executing. We have developed the Job Management System (JMS), a workflow management system and web interface for high performance computing (HPC). JMS provides users with a user-friendly web interface for creating complex workflows with multiple stages. It integrates this workflow functionality with the resource manager, a tool that is used to control and manage batch jobs on HPC clusters. As such, JMS combines workflow management functionality with cluster administration functionality. In addition, JMS provides developer tools including a code editor and the ability to version tools and scripts. JMS can be used by researchers from any field to build and run complex computational pipelines and provides functionality to include these pipelines in external interfaces. JMS is currently being used to house a number of bioinformatics pipelines at the Research Unit in Bioinformatics (RUBi) at Rhodes University. JMS is an open-source project and is freely available at https://github.com/RUBi-ZA/JMS. PMID:26280450

Exploring the Impact of a Dual Occupancy Neonatal Intensive Care Unit on Staff Workflow, Activity, and Their Perceptions.

PubMed

Broom, Margaret; Kecskes, Zsuzsoka; Kildea, Sue; Gardner, Anne

2018-01-01

In 2012, a tertiary neonatal intensive care unit (NICU) transitioned from an open plan (OP) to a dual occupancy (DO) NICU. The DO design aimed to provide a developmental appropriate, family-centered environment for neonates and their families. During planning, staff questioned the impact DO would have on staff workflow and activity. To explore the impact of changing from an OP to a DO NICU, a prospective longitudinal study was undertaken from 2011 to 2014, using observational, time and motion, and surveys methods. Main outcome measures included distance walked by staff, minutes of staff activity, and staff perceptions of the DO design. Results highlighted no significant difference in the distances clinical nurses walked nor time spent providing direct clinical care, whereas technical support staff walked further than other staff in both designs. Staff perceived the DO design created a developmentally appropriate, family-centered environment that facilitated communication and collaboration between staff and families. Staff described the main challenges of the DO design such as effective staff communication, gaining educational opportunities, and the isolation of staff and families compared to the OP design. Our study provides new evidence that DO provides an improved developmentally environment and has similar positive benefits to single-family room for neonates and families. Such design may reduce the larger floor plan's impact on staff walking distance and work practices. Challenges of staff transition can be minimized by planning and leadership throughout the development and move to a new design.

LACO-Wiki: A land cover validation tool and a new, innovative teaching resource for remote sensing and the geosciences

NASA Astrophysics Data System (ADS)

See, Linda; Perger, Christoph; Dresel, Christopher; Hofer, Martin; Weichselbaum, Juergen; Mondel, Thomas; Steffen, Fritz

2016-04-01

The validation of land cover products is an important step in the workflow of generating a land cover map from remotely-sensed imagery. Many students of remote sensing will be given exercises on classifying a land cover map followed by the validation process. Many algorithms exist for classification, embedded within proprietary image processing software or increasingly as open source tools. However, there is little standardization for land cover validation, nor a set of open tools available for implementing this process. The LACO-Wiki tool was developed as a way of filling this gap, bringing together standardized land cover validation methods and workflows into a single portal. This includes the storage and management of land cover maps and validation data; step-by-step instructions to guide users through the validation process; sound sampling designs; an easy-to-use environment for validation sample interpretation; and the generation of accuracy reports based on the validation process. The tool was developed for a range of users including producers of land cover maps, researchers, teachers and students. The use of such a tool could be embedded within the curriculum of remote sensing courses at a university level but is simple enough for use by students aged 13-18. A beta version of the tool is available for testing at: http://www.laco-wiki.net.

Disseminating Metaproteomic Informatics Capabilities and Knowledge Using the Galaxy-P Framework

PubMed Central

Easterly, Caleb; Gruening, Bjoern; Johnson, James; Kolmeder, Carolin A.; Kumar, Praveen; May, Damon; Mehta, Subina; Mesuere, Bart; Brown, Zachary; Elias, Joshua E.; Hervey, W. Judson; McGowan, Thomas; Muth, Thilo; Rudney, Joel; Griffin, Timothy J.

2018-01-01

The impact of microbial communities, also known as the microbiome, on human health and the environment is receiving increased attention. Studying translated gene products (proteins) and comparing metaproteomic profiles may elucidate how microbiomes respond to specific environmental stimuli, and interact with host organisms. Characterizing proteins expressed by a complex microbiome and interpreting their functional signature requires sophisticated informatics tools and workflows tailored to metaproteomics. Additionally, there is a need to disseminate these informatics resources to researchers undertaking metaproteomic studies, who could use them to make new and important discoveries in microbiome research. The Galaxy for proteomics platform (Galaxy-P) offers an open source, web-based bioinformatics platform for disseminating metaproteomics software and workflows. Within this platform, we have developed easily-accessible and documented metaproteomic software tools and workflows aimed at training researchers in their operation and disseminating the tools for more widespread use. The modular workflows encompass the core requirements of metaproteomic informatics: (a) database generation; (b) peptide spectral matching; (c) taxonomic analysis and (d) functional analysis. Much of the software available via the Galaxy-P platform was selected, packaged and deployed through an online metaproteomics “Contribution Fest“ undertaken by a unique consortium of expert software developers and users from the metaproteomics research community, who have co-authored this manuscript. These resources are documented on GitHub and freely available through the Galaxy Toolshed, as well as a publicly accessible metaproteomics gateway Galaxy instance. These documented workflows are well suited for the training of novice metaproteomics researchers, through online resources such as the Galaxy Training Network, as well as hands-on training workshops. Here, we describe the metaproteomics tools available within these Galaxy-based resources, as well as the process by which they were selected and implemented in our community-based work. We hope this description will increase access to and utilization of metaproteomics tools, as well as offer a framework for continued community-based development and dissemination of cutting edge metaproteomics software. PMID:29385081

Disseminating Metaproteomic Informatics Capabilities and Knowledge Using the Galaxy-P Framework.

PubMed

Blank, Clemens; Easterly, Caleb; Gruening, Bjoern; Johnson, James; Kolmeder, Carolin A; Kumar, Praveen; May, Damon; Mehta, Subina; Mesuere, Bart; Brown, Zachary; Elias, Joshua E; Hervey, W Judson; McGowan, Thomas; Muth, Thilo; Nunn, Brook; Rudney, Joel; Tanca, Alessandro; Griffin, Timothy J; Jagtap, Pratik D

2018-01-31

The impact of microbial communities, also known as the microbiome, on human health and the environment is receiving increased attention. Studying translated gene products (proteins) and comparing metaproteomic profiles may elucidate how microbiomes respond to specific environmental stimuli, and interact with host organisms. Characterizing proteins expressed by a complex microbiome and interpreting their functional signature requires sophisticated informatics tools and workflows tailored to metaproteomics. Additionally, there is a need to disseminate these informatics resources to researchers undertaking metaproteomic studies, who could use them to make new and important discoveries in microbiome research. The Galaxy for proteomics platform (Galaxy-P) offers an open source, web-based bioinformatics platform for disseminating metaproteomics software and workflows. Within this platform, we have developed easily-accessible and documented metaproteomic software tools and workflows aimed at training researchers in their operation and disseminating the tools for more widespread use. The modular workflows encompass the core requirements of metaproteomic informatics: (a) database generation; (b) peptide spectral matching; (c) taxonomic analysis and (d) functional analysis. Much of the software available via the Galaxy-P platform was selected, packaged and deployed through an online metaproteomics "Contribution Fest" undertaken by a unique consortium of expert software developers and users from the metaproteomics research community, who have co-authored this manuscript. These resources are documented on GitHub and freely available through the Galaxy Toolshed, as well as a publicly accessible metaproteomics gateway Galaxy instance. These documented workflows are well suited for the training of novice metaproteomics researchers, through online resources such as the Galaxy Training Network, as well as hands-on training workshops. Here, we describe the metaproteomics tools available within these Galaxy-based resources, as well as the process by which they were selected and implemented in our community-based work. We hope this description will increase access to and utilization of metaproteomics tools, as well as offer a framework for continued community-based development and dissemination of cutting edge metaproteomics software.

Introducing W.A.T.E.R.S.: a workflow for the alignment, taxonomy, and ecology of ribosomal sequences.

PubMed

Hartman, Amber L; Riddle, Sean; McPhillips, Timothy; Ludäscher, Bertram; Eisen, Jonathan A

2010-06-12

For more than two decades microbiologists have used a highly conserved microbial gene as a phylogenetic marker for bacteria and archaea. The small-subunit ribosomal RNA gene, also known as 16 S rRNA, is encoded by ribosomal DNA, 16 S rDNA, and has provided a powerful comparative tool to microbial ecologists. Over time, the microbial ecology field has matured from small-scale studies in a select number of environments to massive collections of sequence data that are paired with dozens of corresponding collection variables. As the complexity of data and tool sets have grown, the need for flexible automation and maintenance of the core processes of 16 S rDNA sequence analysis has increased correspondingly. We present WATERS, an integrated approach for 16 S rDNA analysis that bundles a suite of publicly available 16 S rDNA analysis software tools into a single software package. The "toolkit" includes sequence alignment, chimera removal, OTU determination, taxonomy assignment, phylogentic tree construction as well as a host of ecological analysis and visualization tools. WATERS employs a flexible, collection-oriented 'workflow' approach using the open-source Kepler system as a platform. By packaging available software tools into a single automated workflow, WATERS simplifies 16 S rDNA analyses, especially for those without specialized bioinformatics, programming expertise. In addition, WATERS, like some of the newer comprehensive rRNA analysis tools, allows researchers to minimize the time dedicated to carrying out tedious informatics steps and to focus their attention instead on the biological interpretation of the results. One advantage of WATERS over other comprehensive tools is that the use of the Kepler workflow system facilitates result interpretation and reproducibility via a data provenance sub-system. Furthermore, new "actors" can be added to the workflow as desired and we see WATERS as an initial seed for a sizeable and growing repository of interoperable, easy-to-combine tools for asking increasingly complex microbial ecology questions.

Digital exchange of graphic arts material: the ultimate challenge

NASA Astrophysics Data System (ADS)

McDowell, David Q.

1996-02-01

The digital exchange of graphic arts material - particularly advertising material for publications- in an open standardized environment represents the ultimate challenge for electronic data exchange. To meet the needs of publication advertising, the graphic arts industry must be able to transmit advertisements in an open environment where there are many senders and many receivers of the material. The material being transmitted consists of combinations of pictorial material, text, and line art with these elements superimposed on top of each other and/or interrelated in complex ways. The business relationships established by the traditional workflow environment, the combination of aesthetic and technical requirements, and the large base of existing hardware and software play a major role in limiting the options available. Existing first- and second-generation standards are focused on the CEPS environment, which operates on and stores data as raster files. The revolution in personal computer hardware and software, and the acceptance of these tools by the graphic arts community, dictates that standards must also be created and implemented for this world of vector/raster-based systems. The requirements for digital distribution of advertising material for publications, the existing graphic arts standards base, and the anticipation of future standards developments in response to these needs are explored.

Digital exchange of graphic arts material: the ultimate challenge

NASA Astrophysics Data System (ADS)

McDowell, David Q.

1996-01-01

The digital exchange of graphic arts material -- particularly advertising material for publications -- in an open standardized environment represents the ultimate challenge for electronic data exchange. To meet the needs of publication advertising, the graphic arts industry must be able to transmit advertisements in an open environment where there are many senders and many receivers of the material. The material being transmitted consists of combinations of pictorial material, text, and line art with these elements superimposed on top of each other and/or interrelated in complex ways. The business relationships established by the traditional workflow environment, the combination of aesthetic and technical requirements, and the large base of existing hardware and software play a major role in limiting the options available. Existing first- and second-generation standards are focused on the CEPS environment, which operates on and stores data as raster files. The revolution in personal computer hardware and software, and the acceptance of these tools by the graphic arts community, dictates that standards must also be created and implemented for this world of vector/raster-based systems. The requirements for digital distribution of advertising material for publications, the existing graphic arts standards base, and the anticipation of future standards developments in response to these needs are explored.

Create, run, share, publish, and reference your LC-MS, FIA-MS, GC-MS, and NMR data analysis workflows with the Workflow4Metabolomics 3.0 Galaxy online infrastructure for metabolomics.

PubMed

Guitton, Yann; Tremblay-Franco, Marie; Le Corguillé, Gildas; Martin, Jean-François; Pétéra, Mélanie; Roger-Mele, Pierrick; Delabrière, Alexis; Goulitquer, Sophie; Monsoor, Misharl; Duperier, Christophe; Canlet, Cécile; Servien, Rémi; Tardivel, Patrick; Caron, Christophe; Giacomoni, Franck; Thévenot, Etienne A

2017-12-01

Metabolomics is a key approach in modern functional genomics and systems biology. Due to the complexity of metabolomics data, the variety of experimental designs, and the multiplicity of bioinformatics tools, providing experimenters with a simple and efficient resource to conduct comprehensive and rigorous analysis of their data is of utmost importance. In 2014, we launched the Workflow4Metabolomics (W4M; http://workflow4metabolomics.org) online infrastructure for metabolomics built on the Galaxy environment, which offers user-friendly features to build and run data analysis workflows including preprocessing, statistical analysis, and annotation steps. Here we present the new W4M 3.0 release, which contains twice as many tools as the first version, and provides two features which are, to our knowledge, unique among online resources. First, data from the four major metabolomics technologies (i.e., LC-MS, FIA-MS, GC-MS, and NMR) can be analyzed on a single platform. By using three studies in human physiology, alga evolution, and animal toxicology, we demonstrate how the 40 available tools can be easily combined to address biological issues. Second, the full analysis (including the workflow, the parameter values, the input data and output results) can be referenced with a permanent digital object identifier (DOI). Publication of data analyses is of major importance for robust and reproducible science. Furthermore, the publicly shared workflows are of high-value for e-learning and training. The Workflow4Metabolomics 3.0 e-infrastructure thus not only offers a unique online environment for analysis of data from the main metabolomics technologies, but it is also the first reference repository for metabolomics workflows. Copyright © 2017 Elsevier Ltd. All rights reserved.

NOW: A Workflow Language for Orchestration in Nomadic Networks

NASA Astrophysics Data System (ADS)

Philips, Eline; van der Straeten, Ragnhild; Jonckers, Viviane

Existing workflow languages for nomadic or mobile ad hoc networks do not offer adequate support for dealing with the volatile connections inherent to these environments. Services residing on mobile devices are exposed to (temporary) network failures, which should be considered the rule rather than the exception. This paper proposes a nomadic workflow language built on top of an ambient-oriented programming language which supports dynamic service discovery and communication primitives resilient to network failures. Our proposed language provides high level workflow abstractions for control flow and supports rich network and service failure detection and handling through compensating actions. Moreover, we introduce a powerful variable binding mechanism which enables dynamic data flow between services in a nomadic environment. By adding this extra layer of abstraction on top of an ambient-oriented programming language, the application programmer is offered a flexible way to develop applications for nomadic networks.

The future of scientific workflows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deelman, Ewa; Peterka, Tom; Altintas, Ilkay

Today’s computational, experimental, and observational sciences rely on computations that involve many related tasks. The success of a scientific mission often hinges on the computer automation of these workflows. In April 2015, the US Department of Energy (DOE) invited a diverse group of domain and computer scientists from national laboratories supported by the Office of Science, the National Nuclear Security Administration, from industry, and from academia to review the workflow requirements of DOE’s science and national security missions, to assess the current state of the art in science workflows, to understand the impact of emerging extreme-scale computing systems on thosemore » workflows, and to develop requirements for automated workflow management in future and existing environments. This article is a summary of the opinions of over 50 leading researchers attending this workshop. We highlight use cases, computing systems, workflow needs and conclude by summarizing the remaining challenges this community sees that inhibit large-scale scientific workflows from becoming a mainstream tool for extreme-scale science.« less

ibex: An open infrastructure software platform to facilitate collaborative work in radiomics

PubMed Central

Zhang, Lifei; Fried, David V.; Fave, Xenia J.; Hunter, Luke A.; Court, Laurence E.

2015-01-01

Purpose: Radiomics, which is the high-throughput extraction and analysis of quantitative image features, has been shown to have considerable potential to quantify the tumor phenotype. However, at present, a lack of software infrastructure has impeded the development of radiomics and its applications. Therefore, the authors developed the imaging biomarker explorer (ibex), an open infrastructure software platform that flexibly supports common radiomics workflow tasks such as multimodality image data import and review, development of feature extraction algorithms, model validation, and consistent data sharing among multiple institutions. Methods: The ibex software package was developed using the matlab and c/c++ programming languages. The software architecture deploys the modern model-view-controller, unit testing, and function handle programming concepts to isolate each quantitative imaging analysis task, to validate if their relevant data and algorithms are fit for use, and to plug in new modules. On one hand, ibex is self-contained and ready to use: it has implemented common data importers, common image filters, and common feature extraction algorithms. On the other hand, ibex provides an integrated development environment on top of matlab and c/c++, so users are not limited to its built-in functions. In the ibex developer studio, users can plug in, debug, and test new algorithms, extending ibex’s functionality. ibex also supports quality assurance for data and feature algorithms: image data, regions of interest, and feature algorithm-related data can be reviewed, validated, and/or modified. More importantly, two key elements in collaborative workflows, the consistency of data sharing and the reproducibility of calculation result, are embedded in the ibex workflow: image data, feature algorithms, and model validation including newly developed ones from different users can be easily and consistently shared so that results can be more easily reproduced between institutions. Results: Researchers with a variety of technical skill levels, including radiation oncologists, physicists, and computer scientists, have found the ibex software to be intuitive, powerful, and easy to use. ibex can be run at any computer with the windows operating system and 1GB RAM. The authors fully validated the implementation of all importers, preprocessing algorithms, and feature extraction algorithms. Windows version 1.0 beta of stand-alone ibex and ibex’s source code can be downloaded. Conclusions: The authors successfully implemented ibex, an open infrastructure software platform that streamlines common radiomics workflow tasks. Its transparency, flexibility, and portability can greatly accelerate the pace of radiomics research and pave the way toward successful clinical translation. PMID:25735289

IBEX: an open infrastructure software platform to facilitate collaborative work in radiomics.

PubMed

Zhang, Lifei; Fried, David V; Fave, Xenia J; Hunter, Luke A; Yang, Jinzhong; Court, Laurence E

2015-03-01

Radiomics, which is the high-throughput extraction and analysis of quantitative image features, has been shown to have considerable potential to quantify the tumor phenotype. However, at present, a lack of software infrastructure has impeded the development of radiomics and its applications. Therefore, the authors developed the imaging biomarker explorer (IBEX), an open infrastructure software platform that flexibly supports common radiomics workflow tasks such as multimodality image data import and review, development of feature extraction algorithms, model validation, and consistent data sharing among multiple institutions. The IBEX software package was developed using the MATLAB and c/c++ programming languages. The software architecture deploys the modern model-view-controller, unit testing, and function handle programming concepts to isolate each quantitative imaging analysis task, to validate if their relevant data and algorithms are fit for use, and to plug in new modules. On one hand, IBEX is self-contained and ready to use: it has implemented common data importers, common image filters, and common feature extraction algorithms. On the other hand, IBEX provides an integrated development environment on top of MATLAB and c/c++, so users are not limited to its built-in functions. In the IBEX developer studio, users can plug in, debug, and test new algorithms, extending IBEX's functionality. IBEX also supports quality assurance for data and feature algorithms: image data, regions of interest, and feature algorithm-related data can be reviewed, validated, and/or modified. More importantly, two key elements in collaborative workflows, the consistency of data sharing and the reproducibility of calculation result, are embedded in the IBEX workflow: image data, feature algorithms, and model validation including newly developed ones from different users can be easily and consistently shared so that results can be more easily reproduced between institutions. Researchers with a variety of technical skill levels, including radiation oncologists, physicists, and computer scientists, have found the IBEX software to be intuitive, powerful, and easy to use. IBEX can be run at any computer with the windows operating system and 1GB RAM. The authors fully validated the implementation of all importers, preprocessing algorithms, and feature extraction algorithms. Windows version 1.0 beta of stand-alone IBEX and IBEX's source code can be downloaded. The authors successfully implemented IBEX, an open infrastructure software platform that streamlines common radiomics workflow tasks. Its transparency, flexibility, and portability can greatly accelerate the pace of radiomics research and pave the way toward successful clinical translation.

Talkoot Portals: Discover, Tag, Share, and Reuse Collaborative Science Workflows

NASA Astrophysics Data System (ADS)

Wilson, B. D.; Ramachandran, R.; Lynnes, C.

2009-05-01

A small but growing number of scientists are beginning to harness Web 2.0 technologies, such as wikis, blogs, and social tagging, as a transformative way of doing science. These technologies provide researchers easy mechanisms to critique, suggest and share ideas, data and algorithms. At the same time, large suites of algorithms for science analysis are being made available as remotely-invokable Web Services, which can be chained together to create analysis workflows. This provides the research community an unprecedented opportunity to collaborate by sharing their workflows with one another, reproducing and analyzing research results, and leveraging colleagues' expertise to expedite the process of scientific discovery. However, wikis and similar technologies are limited to text, static images and hyperlinks, providing little support for collaborative data analysis. A team of information technology and Earth science researchers from multiple institutions have come together to improve community collaboration in science analysis by developing a customizable "software appliance" to build collaborative portals for Earth Science services and analysis workflows. The critical requirement is that researchers (not just information technologists) be able to build collaborative sites around service workflows within a few hours. We envision online communities coming together, much like Finnish "talkoot" (a barn raising), to build a shared research space. Talkoot extends a freely available, open source content management framework with a series of modules specific to Earth Science for registering, creating, managing, discovering, tagging and sharing Earth Science web services and workflows for science data processing, analysis and visualization. Users will be able to author a "science story" in shareable web notebooks, including plots or animations, backed up by an executable workflow that directly reproduces the science analysis. New services and workflows of interest will be discoverable using tag search, and advertised using "service casts" and "interest casts" (Atom feeds). Multiple science workflow systems will be plugged into the system, with initial support for UAH's Mining Workflow Composer and the open-source Active BPEL engine, and JPL's SciFlo engine and the VizFlow visual programming interface. With the ability to share and execute analysis workflows, Talkoot portals can be used to do collaborative science in addition to communicate ideas and results. It will be useful for different science domains, mission teams, research projects and organizations. Thus, it will help to solve the "sociological" problem of bringing together disparate groups of researchers, and the technical problem of advertising, discovering, developing, documenting, and maintaining inter-agency science workflows. The presentation will discuss the goals of and barriers to Science 2.0, the social web technologies employed in the Talkoot software appliance (e.g. CMS, social tagging, personal presence, advertising by feeds, etc.), illustrate the resulting collaborative capabilities, and show early prototypes of the web interfaces (e.g. embedded workflows).

Tigres Workflow Library: Supporting Scientific Pipelines on HPC Systems

DOE PAGES

Hendrix, Valerie; Fox, James; Ghoshal, Devarshi; ...

2016-07-21

The growth in scientific data volumes has resulted in the need for new tools that enable users to operate on and analyze data on large-scale resources. In the last decade, a number of scientific workflow tools have emerged. These tools often target distributed environments, and often need expert help to compose and execute the workflows. Data-intensive workflows are often ad-hoc, they involve an iterative development process that includes users composing and testing their workflows on desktops, and scaling up to larger systems. In this paper, we present the design and implementation of Tigres, a workflow library that supports the iterativemore » workflow development cycle of data-intensive workflows. Tigres provides an application programming interface to a set of programming templates i.e., sequence, parallel, split, merge, that can be used to compose and execute computational and data pipelines. We discuss the results of our evaluation of scientific and synthetic workflows showing Tigres performs with minimal template overheads (mean of 13 seconds over all experiments). We also discuss various factors (e.g., I/O performance, execution mechanisms) that affect the performance of scientific workflows on HPC systems.« less

Tigres Workflow Library: Supporting Scientific Pipelines on HPC Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hendrix, Valerie; Fox, James; Ghoshal, Devarshi

The growth in scientific data volumes has resulted in the need for new tools that enable users to operate on and analyze data on large-scale resources. In the last decade, a number of scientific workflow tools have emerged. These tools often target distributed environments, and often need expert help to compose and execute the workflows. Data-intensive workflows are often ad-hoc, they involve an iterative development process that includes users composing and testing their workflows on desktops, and scaling up to larger systems. In this paper, we present the design and implementation of Tigres, a workflow library that supports the iterativemore » workflow development cycle of data-intensive workflows. Tigres provides an application programming interface to a set of programming templates i.e., sequence, parallel, split, merge, that can be used to compose and execute computational and data pipelines. We discuss the results of our evaluation of scientific and synthetic workflows showing Tigres performs with minimal template overheads (mean of 13 seconds over all experiments). We also discuss various factors (e.g., I/O performance, execution mechanisms) that affect the performance of scientific workflows on HPC systems.« less

Web-Accessible Scientific Workflow System for Performance Monitoring

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roelof Versteeg; Roelof Versteeg; Trevor Rowe

2006-03-01

We describe the design and implementation of a web accessible scientific workflow system for environmental monitoring. This workflow environment integrates distributed, automated data acquisition with server side data management and information visualization through flexible browser based data access tools. Component technologies include a rich browser-based client (using dynamic Javascript and HTML/CSS) for data selection, a back-end server which uses PHP for data processing, user management, and result delivery, and third party applications which are invoked by the back-end using webservices. This environment allows for reproducible, transparent result generation by a diverse user base. It has been implemented for several monitoringmore » systems with different degrees of complexity.« less

Correlative Microscopy of Vitreous Sections Provides Insights into BAR-Domain Organization In Situ.

PubMed

Bharat, Tanmay A M; Hoffmann, Patrick C; Kukulski, Wanda

2018-04-10

Electron microscopy imaging of macromolecular complexes in their native cellular context is limited by the inherent difficulty to acquire high-resolution tomographic data from thick cells and to specifically identify elusive structures within crowded cellular environments. Here, we combined cryo-fluorescence microscopy with electron cryo-tomography of vitreous sections into a coherent correlative microscopy workflow, ideal for detection and structural analysis of elusive protein assemblies in situ. We used this workflow to address an open question on BAR-domain coating of yeast plasma membrane compartments known as eisosomes. BAR domains can sense or induce membrane curvature, and form scaffold-like membrane coats in vitro. Our results demonstrate that in cells, the BAR protein Pil1 localizes to eisosomes of varying membrane curvature. Sub-tomogram analysis revealed a dense protein coat on curved eisosomes, which was not present on shallow eisosomes, indicating that while BAR domains can assemble at shallow membranes in vivo, scaffold formation is tightly coupled to curvature generation. Copyright © 2018 MRC Laboratory of Molecular Biology. Published by Elsevier Ltd.. All rights reserved.

A Scalable, Open Source Platform for Data Processing, Archiving and Dissemination

DTIC Science & Technology

2016-01-01

Object Oriented Data Technology (OODT) big data toolkit developed by NASA and the Work-flow INstance Generation and Selection (WINGS) scientific work...to several challenge big data problems and demonstrated the utility of OODT-WINGS in addressing them. Specific demonstrated analyses address i...source software, Apache, Object Oriented Data Technology, OODT, semantic work-flows, WINGS, big data , work- flow management 16. SECURITY CLASSIFICATION OF

CyberShake: Running Seismic Hazard Workflows on Distributed HPC Resources

NASA Astrophysics Data System (ADS)

Callaghan, S.; Maechling, P. J.; Graves, R. W.; Gill, D.; Olsen, K. B.; Milner, K. R.; Yu, J.; Jordan, T. H.

2013-12-01

As part of its program of earthquake system science research, the Southern California Earthquake Center (SCEC) has developed a simulation platform, CyberShake, to perform physics-based probabilistic seismic hazard analysis (PSHA) using 3D deterministic wave propagation simulations. CyberShake performs PSHA by simulating a tensor-valued wavefield of Strain Green Tensors, and then using seismic reciprocity to calculate synthetic seismograms for about 415,000 events per site of interest. These seismograms are processed to compute ground motion intensity measures, which are then combined with probabilities from an earthquake rupture forecast to produce a site-specific hazard curve. Seismic hazard curves for hundreds of sites in a region can be used to calculate a seismic hazard map, representing the seismic hazard for a region. We present a recently completed PHSA study in which we calculated four CyberShake seismic hazard maps for the Southern California area to compare how CyberShake hazard results are affected by different SGT computational codes (AWP-ODC and AWP-RWG) and different community velocity models (Community Velocity Model - SCEC (CVM-S4) v11.11 and Community Velocity Model - Harvard (CVM-H) v11.9). We present our approach to running workflow applications on distributed HPC resources, including systems without support for remote job submission. We show how our approach extends the benefits of scientific workflows, such as job and data management, to large-scale applications on Track 1 and Leadership class open-science HPC resources. We used our distributed workflow approach to perform CyberShake Study 13.4 on two new NSF open-science HPC computing resources, Blue Waters and Stampede, executing over 470 million tasks to calculate physics-based hazard curves for 286 locations in the Southern California region. For each location, we calculated seismic hazard curves with two different community velocity models and two different SGT codes, resulting in over 1100 hazard curves. We will report on the performance of this CyberShake study, four times larger than previous studies. Additionally, we will examine the challenges we face applying these workflow techniques to additional open-science HPC systems and discuss whether our workflow solutions continue to provide value to our large-scale PSHA calculations.

MetaNET--a web-accessible interactive platform for biological metabolic network analysis.

PubMed

Narang, Pankaj; Khan, Shawez; Hemrom, Anmol Jaywant; Lynn, Andrew Michael

2014-01-01

Metabolic reactions have been extensively studied and compiled over the last century. These have provided a theoretical base to implement models, simulations of which are used to identify drug targets and optimize metabolic throughput at a systemic level. While tools for the perturbation of metabolic networks are available, their applications are limited and restricted as they require varied dependencies and often a commercial platform for full functionality. We have developed MetaNET, an open source user-friendly platform-independent and web-accessible resource consisting of several pre-defined workflows for metabolic network analysis. MetaNET is a web-accessible platform that incorporates a range of functions which can be combined to produce different simulations related to metabolic networks. These include (i) optimization of an objective function for wild type strain, gene/catalyst/reaction knock-out/knock-down analysis using flux balance analysis. (ii) flux variability analysis (iii) chemical species participation (iv) cycles and extreme paths identification and (v) choke point reaction analysis to facilitate identification of potential drug targets. The platform is built using custom scripts along with the open-source Galaxy workflow and Systems Biology Research Tool as components. Pre-defined workflows are available for common processes, and an exhaustive list of over 50 functions are provided for user defined workflows. MetaNET, available at http://metanet.osdd.net , provides a user-friendly rich interface allowing the analysis of genome-scale metabolic networks under various genetic and environmental conditions. The framework permits the storage of previous results, the ability to repeat analysis and share results with other users over the internet as well as run different tools simultaneously using pre-defined workflows, and user-created custom workflows.

RetroPath2.0: A retrosynthesis workflow for metabolic engineers.

PubMed

Delépine, Baudoin; Duigou, Thomas; Carbonell, Pablo; Faulon, Jean-Loup

2018-01-01

Synthetic biology applied to industrial biotechnology is transforming the way we produce chemicals. However, despite advances in the scale and scope of metabolic engineering, the research and development process still remains costly. In order to expand the chemical repertoire for the production of next generation compounds, a major engineering biology effort is required in the development of novel design tools that target chemical diversity through rapid and predictable protocols. Addressing that goal involves retrosynthesis approaches that explore the chemical biosynthetic space. However, the complexity associated with the large combinatorial retrosynthesis design space has often been recognized as the main challenge hindering the approach. Here, we provide RetroPath2.0, an automated open source workflow for retrosynthesis based on generalized reaction rules that perform the retrosynthesis search from chassis to target through an efficient and well-controlled protocol. Its easiness of use and the versatility of its applications make this tool a valuable addition to the biological engineer bench desk. We show through several examples the application of the workflow to biotechnological relevant problems, including the identification of alternative biosynthetic routes through enzyme promiscuity or the development of biosensors. We demonstrate in that way the ability of the workflow to streamline retrosynthesis pathway design and its major role in reshaping the design, build, test and learn pipeline by driving the process toward the objective of optimizing bioproduction. The RetroPath2.0 workflow is built using tools developed by the bioinformatics and cheminformatics community, because it is open source we anticipate community contributions will likely expand further the features of the workflow. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

SimpleITK Image-Analysis Notebooks: a Collaborative Environment for Education and Reproducible Research.

PubMed

Yaniv, Ziv; Lowekamp, Bradley C; Johnson, Hans J; Beare, Richard

2018-06-01

Modern scientific endeavors increasingly require team collaborations to construct and interpret complex computational workflows. This work describes an image-analysis environment that supports the use of computational tools that facilitate reproducible research and support scientists with varying levels of software development skills. The Jupyter notebook web application is the basis of an environment that enables flexible, well-documented, and reproducible workflows via literate programming. Image-analysis software development is made accessible to scientists with varying levels of programming experience via the use of the SimpleITK toolkit, a simplified interface to the Insight Segmentation and Registration Toolkit. Additional features of the development environment include user friendly data sharing using online data repositories and a testing framework that facilitates code maintenance. SimpleITK provides a large number of examples illustrating educational and research-oriented image analysis workflows for free download from GitHub under an Apache 2.0 license: github.com/InsightSoftwareConsortium/SimpleITK-Notebooks .

Rethinking Clinical Workflow.

PubMed

Schlesinger, Joseph J; Burdick, Kendall; Baum, Sarah; Bellomy, Melissa; Mueller, Dorothee; MacDonald, Alistair; Chern, Alex; Chrouser, Kristin; Burger, Christie

2018-03-01

The concept of clinical workflow borrows from management and leadership principles outside of medicine. The only way to rethink clinical workflow is to understand the neuroscience principles that underlie attention and vigilance. With any implementation to improve practice, there are human factors that can promote or impede progress. Modulating the environment and working as a team to take care of patients is paramount. Clinicians must continually rethink clinical workflow, evaluate progress, and understand that other industries have something to offer. Then, novel approaches can be implemented to take the best care of patients. Copyright © 2017 Elsevier Inc. All rights reserved.

moocRP: Enabling Open Learning Analytics with an Open Source Platform for Data Distribution, Analysis, and Visualization

ERIC Educational Resources Information Center

Pardos, Zachary A.; Whyte, Anthony; Kao, Kevin

2016-01-01

In this paper, we address issues of transparency, modularity, and privacy with the introduction of an open source, web-based data repository and analysis tool tailored to the Massive Open Online Course community. The tool integrates data request/authorization and distribution workflow features as well as provides a simple analytics module upload…

Proving Value in Radiology: Experience Developing and Implementing a Shareable Open Source Registry Platform Driven by Radiology Workflow.

PubMed

Gichoya, Judy Wawira; Kohli, Marc D; Haste, Paul; Abigail, Elizabeth Mills; Johnson, Matthew S

2017-10-01

Numerous initiatives are in place to support value based care in radiology including decision support using appropriateness criteria, quality metrics like radiation dose monitoring, and efforts to improve the quality of the radiology report for consumption by referring providers. These initiatives are largely data driven. Organizations can choose to purchase proprietary registry systems, pay for software as a service solution, or deploy/build their own registry systems. Traditionally, registries are created for a single purpose like radiation dosage or specific disease tracking like diabetes registry. This results in a fragmented view of the patient, and increases overhead to maintain such single purpose registry system by requiring an alternative data entry workflow and additional infrastructure to host and maintain multiple registries for different clinical needs. This complexity is magnified in the health care enterprise whereby radiology systems usually are run parallel to other clinical systems due to the different clinical workflow for radiologists. In the new era of value based care where data needs are increasing with demand for a shorter turnaround time to provide data that can be used for information and decision making, there is a critical gap to develop registries that are more adapt to the radiology workflow with minimal overhead on resources for maintenance and setup. We share our experience of developing and implementing an open source registry system for quality improvement and research in our academic institution that is driven by our radiology workflow.

Kwf-Grid workflow management system for Earth science applications

NASA Astrophysics Data System (ADS)

Tran, V.; Hluchy, L.

2009-04-01

In this paper, we present workflow management tool for Earth science applications in EGEE. The workflow management tool was originally developed within K-wf Grid project for GT4 middleware and has many advanced features like semi-automatic workflow composition, user-friendly GUI for managing workflows, knowledge management. In EGEE, we are porting the workflow management tool to gLite middleware for Earth science applications K-wf Grid workflow management system was developed within "Knowledge-based Workflow System for Grid Applications" under the 6th Framework Programme. The workflow mangement system intended to - semi-automatically compose a workflow of Grid services, - execute the composed workflow application in a Grid computing environment, - monitor the performance of the Grid infrastructure and the Grid applications, - analyze the resulting monitoring information, - capture the knowledge that is contained in the information by means of intelligent agents, - and finally to reuse the joined knowledge gathered from all participating users in a collaborative way in order to efficiently construct workflows for new Grid applications. Kwf Grid workflow engines can support different types of jobs (e.g. GRAM job, web services) in a workflow. New class of gLite job has been added to the system, allows system to manage and execute gLite jobs in EGEE infrastructure. The GUI has been adapted to the requirements of EGEE users, new credential management servlet is added to portal. Porting K-wf Grid workflow management system to gLite would allow EGEE users to use the system and benefit from its avanced features. The system is primarly tested and evaluated with applications from ES clusters.

Text mining meets workflow: linking U-Compare with Taverna

PubMed Central

Kano, Yoshinobu; Dobson, Paul; Nakanishi, Mio; Tsujii, Jun'ichi; Ananiadou, Sophia

2010-01-01

Summary: Text mining from the biomedical literature is of increasing importance, yet it is not easy for the bioinformatics community to create and run text mining workflows due to the lack of accessibility and interoperability of the text mining resources. The U-Compare system provides a wide range of bio text mining resources in a highly interoperable workflow environment where workflows can very easily be created, executed, evaluated and visualized without coding. We have linked U-Compare to Taverna, a generic workflow system, to expose text mining functionality to the bioinformatics community. Availability: http://u-compare.org/taverna.html, http://u-compare.org Contact: kano@is.s.u-tokyo.ac.jp Supplementary information: Supplementary data are available at Bioinformatics online. PMID:20709690

Staff Nurse Perceptions of Open-Pod and Single Family Room NICU Designs on Work Environment and Patient Care.

PubMed

Winner-Stoltz, Regina; Lengerich, Alexander; Hench, Anna Jeanine; OʼMalley, Janet; Kjelland, Kimberly; Teal, Melissa

2018-06-01

Neonatal intensive care units have historically been constructed as open units or multiple-bed bays, but since the 1990s, the trend has been toward single family room (SFR) units. The SFR design has been found to promote family-centered care and to improve patient outcomes and safety. The impact of the SFR design NICU on staff, however, has been mixed. The purposes of this study were to compare staff nurse perceptions of their work environments in an open-pod versus an SFR NICU and to compare staff nurse perceptions of the impact of 2 NICU designs on the care they provide for patients/families. A prospective cohort study was conducted. Questionnaires were completed at 6 months premove and again at 3, 9, and 15 months postmove. A series of 1-way analyses of variance were conducted to compare each group in each of the 8 domains. Open-ended questions were evaluated using thematic analysis. The SFR design is favorable in relation to environmental quality and control of primary workspace, privacy and interruption, unit features supporting individual work, and unit features supporting teamwork; the open-pod design is preferable in relation to walking. Incorporating design features that decrease staff isolation and walking and ensuring both patient and staff safety and security are important considerations. Further study is needed on unit design at a microlevel including headwall design and human milk mixing areas, as well as on workflow processes.

A Tool Supporting Collaborative Data Analytics Workflow Design and Management

NASA Astrophysics Data System (ADS)

Zhang, J.; Bao, Q.; Lee, T. J.

2016-12-01

Collaborative experiment design could significantly enhance the sharing and adoption of the data analytics algorithms and models emerged in Earth science. Existing data-oriented workflow tools, however, are not suitable to support collaborative design of such a workflow, to name a few, to support real-time co-design; to track how a workflow evolves over time based on changing designs contributed by multiple Earth scientists; and to capture and retrieve collaboration knowledge on workflow design (discussions that lead to a design). To address the aforementioned challenges, we have designed and developed a technique supporting collaborative data-oriented workflow composition and management, as a key component toward supporting big data collaboration through the Internet. Reproducibility and scalability are two major targets demanding fundamental infrastructural support. One outcome of the project os a software tool, supporting an elastic number of groups of Earth scientists to collaboratively design and compose data analytics workflows through the Internet. Instead of recreating the wheel, we have extended an existing workflow tool VisTrails into an online collaborative environment as a proof of concept.

Characterizing Strain Variation in Engineered E. coli Using a Multi-Omics-Based Workflow

DOE PAGES

Brunk, Elizabeth; George, Kevin W.; Alonso-Gutierrez, Jorge; ...

2016-05-19

Understanding the complex interactions that occur between heterologous and native biochemical pathways represents a major challenge in metabolic engineering and synthetic biology. We present a workflow that integrates metabolomics, proteomics, and genome-scale models of Escherichia coli metabolism to study the effects of introducing a heterologous pathway into a microbial host. This workflow incorporates complementary approaches from computational systems biology, metabolic engineering, and synthetic biology; provides molecular insight into how the host organism microenvironment changes due to pathway engineering; and demonstrates how biological mechanisms underlying strain variation can be exploited as an engineering strategy to increase product yield. As a proofmore » of concept, we present the analysis of eight engineered strains producing three biofuels: isopentenol, limonene, and bisabolene. Application of this workflow identified the roles of candidate genes, pathways, and biochemical reactions in observed experimental phenomena and facilitated the construction of a mutant strain with improved productivity. The contributed workflow is available as an open-source tool in the form of iPython notebooks.« less

A standard-enabled workflow for synthetic biology.

PubMed

Myers, Chris J; Beal, Jacob; Gorochowski, Thomas E; Kuwahara, Hiroyuki; Madsen, Curtis; McLaughlin, James Alastair; Mısırlı, Göksel; Nguyen, Tramy; Oberortner, Ernst; Samineni, Meher; Wipat, Anil; Zhang, Michael; Zundel, Zach

2017-06-15

A synthetic biology workflow is composed of data repositories that provide information about genetic parts, sequence-level design tools to compose these parts into circuits, visualization tools to depict these designs, genetic design tools to select parts to create systems, and modeling and simulation tools to evaluate alternative design choices. Data standards enable the ready exchange of information within such a workflow, allowing repositories and tools to be connected from a diversity of sources. The present paper describes one such workflow that utilizes, among others, the Synthetic Biology Open Language (SBOL) to describe genetic designs, the Systems Biology Markup Language to model these designs, and SBOL Visual to visualize these designs. We describe how a standard-enabled workflow can be used to produce types of design information, including multiple repositories and software tools exchanging information using a variety of data standards. Recently, the ACS Synthetic Biology journal has recommended the use of SBOL in their publications. © 2017 The Author(s); published by Portland Press Limited on behalf of the Biochemical Society.

A characterization of workflow management systems for extreme-scale applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferreira da Silva, Rafael; Filgueira, Rosa; Pietri, Ilia

We present that the automation of the execution of computational tasks is at the heart of improving scientific productivity. Over the last years, scientific workflows have been established as an important abstraction that captures data processing and computation of large and complex scientific applications. By allowing scientists to model and express entire data processing steps and their dependencies, workflow management systems relieve scientists from the details of an application and manage its execution on a computational infrastructure. As the resource requirements of today’s computational and data science applications that process vast amounts of data keep increasing, there is a compellingmore » case for a new generation of advances in high-performance computing, commonly termed as extreme-scale computing, which will bring forth multiple challenges for the design of workflow applications and management systems. This paper presents a novel characterization of workflow management systems using features commonly associated with extreme-scale computing applications. We classify 15 popular workflow management systems in terms of workflow execution models, heterogeneous computing environments, and data access methods. Finally, the paper also surveys workflow applications and identifies gaps for future research on the road to extreme-scale workflows and management systems.« less

A characterization of workflow management systems for extreme-scale applications

DOE PAGES

Ferreira da Silva, Rafael; Filgueira, Rosa; Pietri, Ilia; ...

2017-02-16

We present that the automation of the execution of computational tasks is at the heart of improving scientific productivity. Over the last years, scientific workflows have been established as an important abstraction that captures data processing and computation of large and complex scientific applications. By allowing scientists to model and express entire data processing steps and their dependencies, workflow management systems relieve scientists from the details of an application and manage its execution on a computational infrastructure. As the resource requirements of today’s computational and data science applications that process vast amounts of data keep increasing, there is a compellingmore » case for a new generation of advances in high-performance computing, commonly termed as extreme-scale computing, which will bring forth multiple challenges for the design of workflow applications and management systems. This paper presents a novel characterization of workflow management systems using features commonly associated with extreme-scale computing applications. We classify 15 popular workflow management systems in terms of workflow execution models, heterogeneous computing environments, and data access methods. Finally, the paper also surveys workflow applications and identifies gaps for future research on the road to extreme-scale workflows and management systems.« less

Provenance Datasets Highlighting Capture Disparities

DTIC Science & Technology

2014-01-01

Vistrails [20], Taverna [21] or Kepler [6], and an OS -observing system like PASS [18]. In less granular workflow systems, the data files, scripts...run, etc. are capturable as long as they are executed within the workflow system. In more granular OS -observing systems, the actual reads, writes...rolling up” very granular information to less granular information. OS -level capture knows that a socket was opened and that data was sent to a foreign

The BioExtract Server: a web-based bioinformatic workflow platform

PubMed Central

Lushbough, Carol M.; Jennewein, Douglas M.; Brendel, Volker P.

2011-01-01

The BioExtract Server (bioextract.org) is an open, web-based system designed to aid researchers in the analysis of genomic data by providing a platform for the creation of bioinformatic workflows. Scientific workflows are created within the system by recording tasks performed by the user. These tasks may include querying multiple, distributed data sources, saving query results as searchable data extracts, and executing local and web-accessible analytic tools. The series of recorded tasks can then be saved as a reproducible, sharable workflow available for subsequent execution with the original or modified inputs and parameter settings. Integrated data resources include interfaces to the National Center for Biotechnology Information (NCBI) nucleotide and protein databases, the European Molecular Biology Laboratory (EMBL-Bank) non-redundant nucleotide database, the Universal Protein Resource (UniProt), and the UniProt Reference Clusters (UniRef) database. The system offers access to numerous preinstalled, curated analytic tools and also provides researchers with the option of selecting computational tools from a large list of web services including the European Molecular Biology Open Software Suite (EMBOSS), BioMoby, and the Kyoto Encyclopedia of Genes and Genomes (KEGG). The system further allows users to integrate local command line tools residing on their own computers through a client-side Java applet. PMID:21546552

Talkoot Portals: Discover, Tag, Share, and Reuse Collaborative Science Workflows (Invited)

NASA Astrophysics Data System (ADS)

Wilson, B. D.; Ramachandran, R.; Lynnes, C.

2009-12-01

A small but growing number of scientists are beginning to harness Web 2.0 technologies, such as wikis, blogs, and social tagging, as a transformative way of doing science. These technologies provide researchers easy mechanisms to critique, suggest and share ideas, data and algorithms. At the same time, large suites of algorithms for science analysis are being made available as remotely-invokable Web Services, which can be chained together to create analysis workflows. This provides the research community an unprecedented opportunity to collaborate by sharing their workflows with one another, reproducing and analyzing research results, and leveraging colleagues’ expertise to expedite the process of scientific discovery. However, wikis and similar technologies are limited to text, static images and hyperlinks, providing little support for collaborative data analysis. A team of information technology and Earth science researchers from multiple institutions have come together to improve community collaboration in science analysis by developing a customizable “software appliance” to build collaborative portals for Earth Science services and analysis workflows. The critical requirement is that researchers (not just information technologists) be able to build collaborative sites around service workflows within a few hours. We envision online communities coming together, much like Finnish “talkoot” (a barn raising), to build a shared research space. Talkoot extends a freely available, open source content management framework with a series of modules specific to Earth Science for registering, creating, managing, discovering, tagging and sharing Earth Science web services and workflows for science data processing, analysis and visualization. Users will be able to author a “science story” in shareable web notebooks, including plots or animations, backed up by an executable workflow that directly reproduces the science analysis. New services and workflows of interest will be discoverable using tag search, and advertised using “service casts” and “interest casts” (Atom feeds). Multiple science workflow systems will be plugged into the system, with initial support for UAH’s Mining Workflow Composer and the open-source Active BPEL engine, and JPL’s SciFlo engine and the VizFlow visual programming interface. With the ability to share and execute analysis workflows, Talkoot portals can be used to do collaborative science in addition to communicate ideas and results. It will be useful for different science domains, mission teams, research projects and organizations. Thus, it will help to solve the “sociological” problem of bringing together disparate groups of researchers, and the technical problem of advertising, discovering, developing, documenting, and maintaining inter-agency science workflows. The presentation will discuss the goals of and barriers to Science 2.0, the social web technologies employed in the Talkoot software appliance (e.g. CMS, social tagging, personal presence, advertising by feeds, etc.), illustrate the resulting collaborative capabilities, and show early prototypes of the web interfaces (e.g. embedded workflows).

Pegasus Workflow Management System: Helping Applications From Earth and Space

NASA Astrophysics Data System (ADS)

Mehta, G.; Deelman, E.; Vahi, K.; Silva, F.

2010-12-01

Pegasus WMS is a Workflow Management System that can manage large-scale scientific workflows across Grid, local and Cloud resources simultaneously. Pegasus WMS provides a means for representing the workflow of an application in an abstract XML form, agnostic of the resources available to run it and the location of data and executables. It then compiles these workflows into concrete plans by querying catalogs and farming computations across local and distributed computing resources, as well as emerging commercial and community cloud environments in an easy and reliable manner. Pegasus WMS optimizes the execution as well as data movement by leveraging existing Grid and cloud technologies via a flexible pluggable interface and provides advanced features like reusing existing data, automatic cleanup of generated data, and recursive workflows with deferred planning. It also captures all the provenance of the workflow from the planning stage to the execution of the generated data, helping scientists to accurately measure performance metrics of their workflow as well as data reproducibility issues. Pegasus WMS was initially developed as part of the GriPhyN project to support large-scale high-energy physics and astrophysics experiments. Direct funding from the NSF enabled support for a wide variety of applications from diverse domains including earthquake simulation, bacterial RNA studies, helioseismology and ocean modeling. Earthquake Simulation: Pegasus WMS was recently used in a large scale production run in 2009 by the Southern California Earthquake Centre to run 192 million loosely coupled tasks and about 2000 tightly coupled MPI style tasks on National Cyber infrastructure for generating a probabilistic seismic hazard map of the Southern California region. SCEC ran 223 workflows over a period of eight weeks, using on average 4,420 cores, with a peak of 14,540 cores. A total of 192 million files were produced totaling about 165TB out of which 11TB of data was saved. Astrophysics: The Laser Interferometer Gravitational-Wave Observatory (LIGO) uses Pegasus WMS to search for binary inspiral gravitational waves. A month of LIGO data requires many thousands of jobs, running for days on hundreds of CPUs on the LIGO Data Grid (LDG) and Open Science Grid (OSG). Ocean Temperature Forecast: Researchers at the Jet Propulsion Laboratory are exploring Pegasus WMS to run ocean forecast ensembles of the California coastal region. These models produce a number of daily forecasts for water temperature, salinity, and other measures. Helioseismology: The Solar Dynamics Observatory (SDO) is NASA's most important solar physics mission of this coming decade. Pegasus WMS is being used to analyze the data from SDO, which will be predominantly used to learn about solar magnetic activity and to probe the internal structure and dynamics of the Sun with helioseismology. Bacterial RNA studies: SIPHT is an application in bacterial genomics, which predicts sRNA (small non-coding RNAs)-encoding genes in bacteria. This project currently provides a web-based interface using Pegasus WMS at the backend to facilitate large-scale execution of the workflows on varied resources and provide better notifications of task/workflow completion.

Experimental evaluation of a flexible I/O architecture for accelerating workflow engines in ultrascale environments

DOE PAGES

Duro, Francisco Rodrigo; Blas, Javier Garcia; Isaila, Florin; ...

2016-10-06

The increasing volume of scientific data and the limited scalability and performance of storage systems are currently presenting a significant limitation for the productivity of the scientific workflows running on both high-performance computing (HPC) and cloud platforms. Clearly needed is better integration of storage systems and workflow engines to address this problem. This paper presents and evaluates a novel solution that leverages codesign principles for integrating Hercules—an in-memory data store—with a workflow management system. We consider four main aspects: workflow representation, task scheduling, task placement, and task termination. As a result, the experimental evaluation on both cloud and HPC systemsmore » demonstrates significant performance and scalability improvements over existing state-of-the-art approaches.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowen, Benjamin; Ruebel, Oliver; Fischer, Curt Fischer R.

BASTet is an advanced software library written in Python. BASTet serves as the analysis and storage library for the OpenMSI project. BASTet is an integrate framework for: i) storage of spectral imaging data, ii) storage of derived analysis data, iii) provenance of analyses, iv) integration and execution of analyses via complex workflows. BASTet implements the API for the HDF5 storage format used by OpenMSI. Analyses that are developed using BASTet benefit from direct integration with storage format, automatic tracking of provenance, and direct integration with command-line and workflow execution tools. BASTet also defines interfaces to enable developers to directly integratemore » their analysis with OpenMSI's web-based viewing infrastruture without having to know OpenMSI. BASTet also provides numerous helper classes and tools to assist with the conversion of data files, ease parallel implementation of analysis algorithms, ease interaction with web-based functions, description methods for data reduction. BASTet also includes detailed developer documentation, user tutorials, iPython notebooks, and other supporting documents.« less

The Virtual Geophysics Laboratory (VGL): Scientific Workflows Operating Across Organizations and Across Infrastructures

NASA Astrophysics Data System (ADS)

Cox, S. J.; Wyborn, L. A.; Fraser, R.; Rankine, T.; Woodcock, R.; Vote, J.; Evans, B.

2012-12-01

The Virtual Geophysics Laboratory (VGL) is web portal that provides geoscientists with an integrated online environment that: seamlessly accesses geophysical and geoscience data services from the AuScope national geoscience information infrastructure; loosely couples these data to a variety of gesocience software tools; and provides large scale processing facilities via cloud computing. VGL is a collaboration between CSIRO, Geoscience Australia, National Computational Infrastructure, Monash University, Australian National University and the University of Queensland. The VGL provides a distributed system whereby a user can enter an online virtual laboratory to seamlessly connect to OGC web services for geoscience data. The data is supplied in open standards formats using international standards like GeoSciML. A VGL user uses a web mapping interface to discover and filter the data sources using spatial and attribute filters to define a subset. Once the data is selected the user is not required to download the data. VGL collates the service query information for later in the processing workflow where it will be staged directly to the computing facilities. The combination of deferring data download and access to Cloud computing enables VGL users to access their data at higher resolutions and to undertake larger scale inversions, more complex models and simulations than their own local computing facilities might allow. Inside the Virtual Geophysics Laboratory, the user has access to a library of existing models, complete with exemplar workflows for specific scientific problems based on those models. For example, the user can load a geological model published by Geoscience Australia, apply a basic deformation workflow provided by a CSIRO scientist, and have it run in a scientific code from Monash. Finally the user can publish these results to share with a colleague or cite in a paper. This opens new opportunities for access and collaboration as all the resources (models, code, data, processing) are shared in the one virtual laboratory. VGL provides end users with access to an intuitive, user-centered interface that leverages cloud storage and cloud and cluster processing from both the research communities and commercial suppliers (e.g. Amazon). As the underlying data and information services are agnostic of the scientific domain, they can support many other data types. This fundamental characteristic results in a highly reusable virtual laboratory infrastructure that could also be used for example natural hazards, satellite processing, soil geochemistry, climate modeling, agriculture crop modeling.

RF Wave Simulation Using the MFEM Open Source FEM Package

NASA Astrophysics Data System (ADS)

Stillerman, J.; Shiraiwa, S.; Bonoli, P. T.; Wright, J. C.; Green, D. L.; Kolev, T.

2016-10-01

A new plasma wave simulation environment based on the finite element method is presented. MFEM, a scalable open-source FEM library, is used as the basis for this capability. MFEM allows for assembling an FEM matrix of arbitrarily high order in a parallel computing environment. A 3D frequency domain RF physics layer was implemented using a python wrapper for MFEM and a cold collisional plasma model was ported. This physics layer allows for defining the plasma RF wave simulation model without user knowledge of the FEM weak-form formulation. A graphical user interface is built on πScope, a python-based scientific workbench, such that a user can build a model definition file interactively. Benchmark cases have been ported to this new environment, with results being consistent with those obtained using COMSOL multiphysics, GENRAY, and TORIC/TORLH spectral solvers. This work is a first step in bringing to bear the sophisticated computational tool suite that MFEM provides (e.g., adaptive mesh refinement, solver suite, element types) to the linear plasma-wave interaction problem, and within more complicated integrated workflows, such as coupling with core spectral solver, or incorporating additional physics such as an RF sheath potential model or kinetic effects. USDoE Awards DE-FC02-99ER54512, DE-FC02-01ER54648.

An Open Source Model for Open Access Journal Publication

PubMed Central

Blesius, Carl R.; Williams, Michael A.; Holzbach, Ana; Huntley, Arthur C.; Chueh, Henry

2005-01-01

We describe an electronic journal publication infrastructure that allows a flexible publication workflow, academic exchange around different forms of user submissions, and the exchange of articles between publishers and archives using a common XML based standard. This web-based application is implemented on a freely available open source software stack. This publication demonstrates the Dermatology Online Journal's use of the platform for non-biased independent open access publication. PMID:16779183

Health information exchange technology on the front lines of healthcare: workflow factors and patterns of use

PubMed Central

Johnson, Kevin B; Lorenzi, Nancy M

2011-01-01

Objective The goal of this study was to develop an in-depth understanding of how a health information exchange (HIE) fits into clinical workflow at multiple clinical sites. Materials and Methods The ethnographic qualitative study was conducted over a 9-month period in six emergency departments (ED) and eight ambulatory clinics in Memphis, Tennessee, USA. Data were collected using direct observation, informal interviews during observation, and formal semi-structured interviews. The authors observed for over 180 h, during which providers used the exchange 130 times. Results HIE-related workflow was modeled for each ED site and ambulatory clinic group and substantial site-to-site workflow differences were identified. Common patterns in HIE-related workflow were also identified across all sites, leading to the development of two role-based workflow models: nurse based and physician based. The workflow elements framework was applied to the two role-based patterns. An in-depth description was developed of how providers integrated HIE into existing clinical workflow, including prompts for HIE use. Discussion Workflow differed substantially among sites, but two general role-based HIE usage models were identified. Although providers used HIE to improve continuity of patient care, patient–provider trust played a significant role. Types of information retrieved related to roles, with nurses seeking to retrieve recent hospitalization data and more open-ended usage by nurse practitioners and physicians. User and role-specific customization to accommodate differences in workflow and information needs may increase the adoption and use of HIE. Conclusion Understanding end users' perspectives towards HIE technology is crucial to the long-term success of HIE. By applying qualitative methods, an in-depth understanding of HIE usage was developed. PMID:22003156

A computational- And storage-cloud for integration of biodiversity collections

USGS Publications Warehouse

Matsunaga, A.; Thompson, A.; Figueiredo, R. J.; Germain-Aubrey, C.C; Collins, M.; Beeman, R.S; Macfadden, B.J.; Riccardi, G.; Soltis, P.S; Page, L. M.; Fortes, J.A.B

2013-01-01

A core mission of the Integrated Digitized Biocollections (iDigBio) project is the building and deployment of a cloud computing environment customized to support the digitization workflow and integration of data from all U.S. nonfederal biocollections. iDigBio chose to use cloud computing technologies to deliver a cyberinfrastructure that is flexible, agile, resilient, and scalable to meet the needs of the biodiversity community. In this context, this paper describes the integration of open source cloud middleware, applications, and third party services using standard formats, protocols, and services. In addition, this paper demonstrates the value of the digitized information from collections in a broader scenario involving multiple disciplines.

Open-Source, Distributed Computational Environment for Virtual Materials Exploration

DTIC Science & Technology

2015-01-01

compromising structural integrity.  For  example, advanced designs could specify advanced materials processing techniques such as heat  treatments  in specific...orchestration of execution of multiple standalone codes at varying  length scales will need advanced  high ‐performance computing (HPC) integration in...possible hooks that could be used to  coordinate larger  workflows spanning tools developed by different groups.    The  high  level approach explored

myExperiment: a repository and social network for the sharing of bioinformatics workflows

PubMed Central

Goble, Carole A.; Bhagat, Jiten; Aleksejevs, Sergejs; Cruickshank, Don; Michaelides, Danius; Newman, David; Borkum, Mark; Bechhofer, Sean; Roos, Marco; Li, Peter; De Roure, David

2010-01-01

myExperiment (http://www.myexperiment.org) is an online research environment that supports the social sharing of bioinformatics workflows. These workflows are procedures consisting of a series of computational tasks using web services, which may be performed on data from its retrieval, integration and analysis, to the visualization of the results. As a public repository of workflows, myExperiment allows anybody to discover those that are relevant to their research, which can then be reused and repurposed to their specific requirements. Conversely, developers can submit their workflows to myExperiment and enable them to be shared in a secure manner. Since its release in 2007, myExperiment currently has over 3500 registered users and contains more than 1000 workflows. The social aspect to the sharing of these workflows is facilitated by registered users forming virtual communities bound together by a common interest or research project. Contributors of workflows can build their reputation within these communities by receiving feedback and credit from individuals who reuse their work. Further documentation about myExperiment including its REST web service is available from http://wiki.myexperiment.org. Feedback and requests for support can be sent to bugs@myexperiment.org. PMID:20501605

Scientific workflows as productivity tools for drug discovery.

PubMed

Shon, John; Ohkawa, Hitomi; Hammer, Juergen

2008-05-01

Large pharmaceutical companies annually invest tens to hundreds of millions of US dollars in research informatics to support their early drug discovery processes. Traditionally, most of these investments are designed to increase the efficiency of drug discovery. The introduction of do-it-yourself scientific workflow platforms has enabled research informatics organizations to shift their efforts toward scientific innovation, ultimately resulting in a possible increase in return on their investments. Unlike the handling of most scientific data and application integration approaches, researchers apply scientific workflows to in silico experimentation and exploration, leading to scientific discoveries that lie beyond automation and integration. This review highlights some key requirements for scientific workflow environments in the pharmaceutical industry that are necessary for increasing research productivity. Examples of the application of scientific workflows in research and a summary of recent platform advances are also provided.

Introducing Triquetrum, A Possible Future for Kepler and Ptolemy II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brooks, Christopher; Billings, Jay Jay

Triquetrum is an open platform for managing and executing scientific workflows that is under development as an Eclipse project. Both Triquetrum and Kepler use Ptolemy II as their execution engine. Triquetrum presents opportunities and risks for the Kepler community. The opportunities include a possibly larger community for interaction and a path for Kepler to move from Kepler's one-off ant-based build environment towards a more common OSGi-based environment and a way to maintain a stable Ptolemy II core. The risks include the fact that Triquetrum is a fork of Ptolemy II that would result in package name changes and other possiblemore » changes. In addition, Triquetrum is licensed under the Eclipse Public License v1.0, which includes a patent clause that could conflict with the University of California patent clause. This paper describes these opportunities and risks.« less

Towards a Unified Architecture for Data-Intensive Seismology in VERCE

NASA Astrophysics Data System (ADS)

Klampanos, I.; Spinuso, A.; Trani, L.; Krause, A.; Garcia, C. R.; Atkinson, M.

2013-12-01

Modern seismology involves managing, storing and processing large datasets, typically geographically distributed across organisations. Performing computational experiments using these data generates more data, which in turn have to be managed, further analysed and frequently be made available within or outside the scientific community. As part of the EU-funded project VERCE (http://verce.eu), we research and develop a number of use-cases, interfacing technologies to satisfy the data-intensive requirements of modern seismology. Our solution seeks to support: (1) familiar programming environments to develop and execute experiments, in particular via Python/ObsPy, (2) a unified view of heterogeneous computing resources, public or private, through the adoption of workflows, (3) monitoring the experiments and validating the data products at varying granularities, via a comprehensive provenance system, (4) reproducibility of experiments and consistency in collaboration, via a shared registry of processing units and contextual metadata (computing resources, data, etc.) Here, we provide a brief account of these components and their roles in the proposed architecture. Our design integrates heterogeneous distributed systems, while allowing researchers to retain current practices and control data handling and execution via higher-level abstractions. At the core of our solution lies the workflow language Dispel. While Dispel can be used to express workflows at fine detail, it may also be used as part of meta- or job-submission workflows. User interaction can be provided through a visual editor or through custom applications on top of parameterisable workflows, which is the approach VERCE follows. According to our design, the scientist may use versions of Dispel/workflow processing elements offered by the VERCE library or override them introducing custom scientific code, using ObsPy. This approach has the advantage that, while the scientist uses a familiar tool, the resulting workflow can be executed on a number of underlying stream-processing engines, such as STORM or OGSA-DAI, transparently. While making efficient use of arbitrarily distributed resources and large data-sets is of priority, such processing requires adequate provenance tracking and monitoring. Hiding computation and orchestration details via a workflow system, allows us to embed provenance harvesting where appropriate without impeding the user's regular working patterns. Our provenance model is based on the W3C PROV standard and can provide information of varying granularity regarding execution, systems and data consumption/production. A video demonstrating a prototype provenance exploration tool can be found at http://bit.ly/15t0Fz0. Keeping experimental methodology and results open and accessible, as well as encouraging reproducibility and collaboration, is of central importance to modern science. As our users are expected to be based at different geographical locations, to have access to different computing resources and to employ customised scientific codes, the use of a shared registry of workflow components, implementations, data and computing resources is critical.

A virtual data language and system for scientific workflow management in data grid environments

NASA Astrophysics Data System (ADS)

Zhao, Yong

With advances in scientific instrumentation and simulation, scientific data is growing fast in both size and analysis complexity. So-called Data Grids aim to provide high performance, distributed data analysis infrastructure for data- intensive sciences, where scientists distributed worldwide need to extract information from large collections of data, and to share both data products and the resources needed to produce and store them. However, the description, composition, and execution of even logically simple scientific workflows are often complicated by the need to deal with "messy" issues like heterogeneous storage formats and ad-hoc file system structures. We show how these difficulties can be overcome via a typed workflow notation called virtual data language, within which issues of physical representation are cleanly separated from logical typing, and by the implementation of this notation within the context of a powerful virtual data system that supports distributed execution. The resulting language and system are capable of expressing complex workflows in a simple compact form, enacting those workflows in distributed environments, monitoring and recording the execution processes, and tracing the derivation history of data products. We describe the motivation, design, implementation, and evaluation of the virtual data language and system, and the application of the virtual data paradigm in various science disciplines, including astronomy, cognitive neuroscience.

LFQProfiler and RNP(xl): Open-Source Tools for Label-Free Quantification and Protein-RNA Cross-Linking Integrated into Proteome Discoverer.

PubMed

Veit, Johannes; Sachsenberg, Timo; Chernev, Aleksandar; Aicheler, Fabian; Urlaub, Henning; Kohlbacher, Oliver

2016-09-02

Modern mass spectrometry setups used in today's proteomics studies generate vast amounts of raw data, calling for highly efficient data processing and analysis tools. Software for analyzing these data is either monolithic (easy to use, but sometimes too rigid) or workflow-driven (easy to customize, but sometimes complex). Thermo Proteome Discoverer (PD) is a powerful software for workflow-driven data analysis in proteomics which, in our eyes, achieves a good trade-off between flexibility and usability. Here, we present two open-source plugins for PD providing additional functionality: LFQProfiler for label-free quantification of peptides and proteins, and RNP(xl) for UV-induced peptide-RNA cross-linking data analysis. LFQProfiler interacts with existing PD nodes for peptide identification and validation and takes care of the entire quantitative part of the workflow. We show that it performs at least on par with other state-of-the-art software solutions for label-free quantification in a recently published benchmark ( Ramus, C.; J. Proteomics 2016 , 132 , 51 - 62 ). The second workflow, RNP(xl), represents the first software solution to date for identification of peptide-RNA cross-links including automatic localization of the cross-links at amino acid resolution and localization scoring. It comes with a customized integrated cross-link fragment spectrum viewer for convenient manual inspection and validation of the results.

Standardizing clinical trials workflow representation in UML for international site comparison.

PubMed

de Carvalho, Elias Cesar Araujo; Jayanti, Madhav Kishore; Batilana, Adelia Portero; Kozan, Andreia M O; Rodrigues, Maria J; Shah, Jatin; Loures, Marco R; Patil, Sunita; Payne, Philip; Pietrobon, Ricardo

2010-11-09

With the globalization of clinical trials, a growing emphasis has been placed on the standardization of the workflow in order to ensure the reproducibility and reliability of the overall trial. Despite the importance of workflow evaluation, to our knowledge no previous studies have attempted to adapt existing modeling languages to standardize the representation of clinical trials. Unified Modeling Language (UML) is a computational language that can be used to model operational workflow, and a UML profile can be developed to standardize UML models within a given domain. This paper's objective is to develop a UML profile to extend the UML Activity Diagram schema into the clinical trials domain, defining a standard representation for clinical trial workflow diagrams in UML. Two Brazilian clinical trial sites in rheumatology and oncology were examined to model their workflow and collect time-motion data. UML modeling was conducted in Eclipse, and a UML profile was developed to incorporate information used in discrete event simulation software. Ethnographic observation revealed bottlenecks in workflow: these included tasks requiring full commitment of CRCs, transferring notes from paper to computers, deviations from standard operating procedures, and conflicts between different IT systems. Time-motion analysis revealed that nurses' activities took up the most time in the workflow and contained a high frequency of shorter duration activities. Administrative assistants performed more activities near the beginning and end of the workflow. Overall, clinical trial tasks had a greater frequency than clinic routines or other general activities. This paper describes a method for modeling clinical trial workflow in UML and standardizing these workflow diagrams through a UML profile. In the increasingly global environment of clinical trials, the standardization of workflow modeling is a necessary precursor to conducting a comparative analysis of international clinical trials workflows.

Standardizing Clinical Trials Workflow Representation in UML for International Site Comparison

PubMed Central

de Carvalho, Elias Cesar Araujo; Jayanti, Madhav Kishore; Batilana, Adelia Portero; Kozan, Andreia M. O.; Rodrigues, Maria J.; Shah, Jatin; Loures, Marco R.; Patil, Sunita; Payne, Philip; Pietrobon, Ricardo

2010-01-01

Background With the globalization of clinical trials, a growing emphasis has been placed on the standardization of the workflow in order to ensure the reproducibility and reliability of the overall trial. Despite the importance of workflow evaluation, to our knowledge no previous studies have attempted to adapt existing modeling languages to standardize the representation of clinical trials. Unified Modeling Language (UML) is a computational language that can be used to model operational workflow, and a UML profile can be developed to standardize UML models within a given domain. This paper's objective is to develop a UML profile to extend the UML Activity Diagram schema into the clinical trials domain, defining a standard representation for clinical trial workflow diagrams in UML. Methods Two Brazilian clinical trial sites in rheumatology and oncology were examined to model their workflow and collect time-motion data. UML modeling was conducted in Eclipse, and a UML profile was developed to incorporate information used in discrete event simulation software. Results Ethnographic observation revealed bottlenecks in workflow: these included tasks requiring full commitment of CRCs, transferring notes from paper to computers, deviations from standard operating procedures, and conflicts between different IT systems. Time-motion analysis revealed that nurses' activities took up the most time in the workflow and contained a high frequency of shorter duration activities. Administrative assistants performed more activities near the beginning and end of the workflow. Overall, clinical trial tasks had a greater frequency than clinic routines or other general activities. Conclusions This paper describes a method for modeling clinical trial workflow in UML and standardizing these workflow diagrams through a UML profile. In the increasingly global environment of clinical trials, the standardization of workflow modeling is a necessary precursor to conducting a comparative analysis of international clinical trials workflows. PMID:21085484

The View from a Few Hundred Feet : A New Transparent and Integrated Workflow for UAV-collected Data

NASA Astrophysics Data System (ADS)

Peterson, F. S.; Barbieri, L.; Wyngaard, J.

2015-12-01

Unmanned Aerial Vehicles (UAVs) allow scientists and civilians to monitor earth and atmospheric conditions in remote locations. To keep up with the rapid evolution of UAV technology, data workflows must also be flexible, integrated, and introspective. Here, we present our data workflow for a project to assess the feasibility of detecting threshold levels of methane, carbon-dioxide, and other aerosols by mounting consumer-grade gas analysis sensors on UAV's. Particularly, we highlight our use of Project Jupyter, a set of open-source software tools and documentation designed for developing "collaborative narratives" around scientific workflows. By embracing the GitHub-backed, multi-language systems available in Project Jupyter, we enable interaction and exploratory computation while simultaneously embracing distributed version control. Additionally, the transparency of this method builds trust with civilians and decision-makers and leverages collaboration and communication to resolve problems. The goal of this presentation is to provide a generic data workflow for scientific inquiries involving UAVs and to invite the participation of the AGU community in its improvement and curation.

Integrate Data into Scientific Workflows for Terrestrial Biosphere Model Evaluation through Brokers

NASA Astrophysics Data System (ADS)

Wei, Y.; Cook, R. B.; Du, F.; Dasgupta, A.; Poco, J.; Huntzinger, D. N.; Schwalm, C. R.; Boldrini, E.; Santoro, M.; Pearlman, J.; Pearlman, F.; Nativi, S.; Khalsa, S.

2013-12-01

Terrestrial biosphere models (TBMs) have become integral tools for extrapolating local observations and process-level understanding of land-atmosphere carbon exchange to larger regions. Model-model and model-observation intercomparisons are critical to understand the uncertainties within model outputs, to improve model skill, and to improve our understanding of land-atmosphere carbon exchange. The DataONE Exploration, Visualization, and Analysis (EVA) working group is evaluating TBMs using scientific workflows in UV-CDAT/VisTrails. This workflow-based approach promotes collaboration and improved tracking of evaluation provenance. But challenges still remain. The multi-scale and multi-discipline nature of TBMs makes it necessary to include diverse and distributed data resources in model evaluation. These include, among others, remote sensing data from NASA, flux tower observations from various organizations including DOE, and inventory data from US Forest Service. A key challenge is to make heterogeneous data from different organizations and disciplines discoverable and readily integrated for use in scientific workflows. This presentation introduces the brokering approach taken by the DataONE EVA to fill the gap between TBMs' evaluation scientific workflows and cross-organization and cross-discipline data resources. The DataONE EVA started the development of an Integrated Model Intercomparison Framework (IMIF) that leverages standards-based discovery and access brokers to dynamically discover, access, and transform (e.g. subset and resampling) diverse data products from DataONE, Earth System Grid (ESG), and other data repositories into a format that can be readily used by scientific workflows in UV-CDAT/VisTrails. The discovery and access brokers serve as an independent middleware that bridge existing data repositories and TBMs evaluation scientific workflows but introduce little overhead to either component. In the initial work, an OpenSearch-based discovery broker is leveraged to provide a consistent mechanism for data discovery. Standards-based data services, including Open Geospatial Consortium (OGC) Web Coverage Service (WCS) and THREDDS are leveraged to provide on-demand data access and transformations through the data access broker. To ease the adoption of broker services, a package of broker client VisTrails modules have been developed to be easily plugged into scientific workflows. The initial IMIF has been successfully tested in selected model evaluation scenarios involved in the NASA-funded Multi-scale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP).

Enabling a new Paradigm to Address Big Data and Open Science Challenges

NASA Astrophysics Data System (ADS)

Ramamurthy, Mohan; Fisher, Ward

2017-04-01

Data are not only the lifeblood of the geosciences but they have become the currency of the modern world in science and society. Rapid advances in computing, communi¬cations, and observational technologies — along with concomitant advances in high-resolution modeling, ensemble and coupled-systems predictions of the Earth system — are revolutionizing nearly every aspect of our field. Modern data volumes from high-resolution ensemble prediction/projection/simulation systems and next-generation remote-sensing systems like hyper-spectral satellite sensors and phased-array radars are staggering. For example, CMIP efforts alone will generate many petabytes of climate projection data for use in assessments of climate change. And NOAA's National Climatic Data Center projects that it will archive over 350 petabytes by 2030. For researchers and educators, this deluge and the increasing complexity of data brings challenges along with the opportunities for discovery and scientific breakthroughs. The potential for big data to transform the geosciences is enormous, but realizing the next frontier depends on effectively managing, analyzing, and exploiting these heterogeneous data sources, extracting knowledge and useful information from heterogeneous data sources in ways that were previously impossible, to enable discoveries and gain new insights. At the same time, there is a growing focus on the area of "Reproducibility or Replicability in Science" that has implications for Open Science. The advent of cloud computing has opened new avenues for not only addressing both big data and Open Science challenges to accelerate scientific discoveries. However, to successfully leverage the enormous potential of cloud technologies, it will require the data providers and the scientific communities to develop new paradigms to enable next-generation workflows and transform the conduct of science. Making data readily available is a necessary but not a sufficient condition. Data providers also need to give scientists an ecosystem that includes data, tools, workflows and other services needed to perform analytics, integration, interpretation, and synthesis - all in the same environment or platform. Instead of moving data to processing systems near users, as is the tradition, the cloud permits one to bring processing, computing, analysis and visualization to data - so called data proximate workbench capabilities, also known as server-side processing. In this talk, I will present the ongoing work at Unidata to facilitate a new paradigm for doing science by offering a suite of tools, resources, and platforms to leverage cloud technologies for addressing both big data and Open Science/reproducibility challenges. That work includes the development and deployment of new protocols for data access and server-side operations and Docker container images of key applications, JupyterHub Python notebook tools, and cloud-based analysis and visualization capability via the CloudIDV tool to enable reproducible workflows and effectively use the accessed data.

The swiss army knife of job submission tools: grid-control

NASA Astrophysics Data System (ADS)

Stober, F.; Fischer, M.; Schleper, P.; Stadie, H.; Garbers, C.; Lange, J.; Kovalchuk, N.

2017-10-01

grid-control is a lightweight and highly portable open source submission tool that supports all common workflows in high energy physics (HEP). It has been used by a sizeable number of HEP analyses to process tasks that sometimes consist of up to 100k jobs. grid-control is built around a powerful plugin and configuration system, that allows users to easily specify all aspects of the desired workflow. Job submission to a wide range of local or remote batch systems or grid middleware is supported. Tasks can be conveniently specified through the parameter space that will be processed, which can consist of any number of variables and data sources with complex dependencies on each other. Dataset information is processed through a configurable pipeline of dataset filters, partition plugins and partition filters. The partition plugins can take the number of files, size of the work units, metadata or combinations thereof into account. All changes to the input datasets or variables are propagated through the processing pipeline and can transparently trigger adjustments to the parameter space and the job submission. While the core functionality is completely experiment independent, full integration with the CMS computing environment is provided by a small set of plugins.

Applications of the pipeline environment for visual informatics and genomics computations

PubMed Central

2011-01-01

Background Contemporary informatics and genomics research require efficient, flexible and robust management of large heterogeneous data, advanced computational tools, powerful visualization, reliable hardware infrastructure, interoperability of computational resources, and detailed data and analysis-protocol provenance. The Pipeline is a client-server distributed computational environment that facilitates the visual graphical construction, execution, monitoring, validation and dissemination of advanced data analysis protocols. Results This paper reports on the applications of the LONI Pipeline environment to address two informatics challenges - graphical management of diverse genomics tools, and the interoperability of informatics software. Specifically, this manuscript presents the concrete details of deploying general informatics suites and individual software tools to new hardware infrastructures, the design, validation and execution of new visual analysis protocols via the Pipeline graphical interface, and integration of diverse informatics tools via the Pipeline eXtensible Markup Language syntax. We demonstrate each of these processes using several established informatics packages (e.g., miBLAST, EMBOSS, mrFAST, GWASS, MAQ, SAMtools, Bowtie) for basic local sequence alignment and search, molecular biology data analysis, and genome-wide association studies. These examples demonstrate the power of the Pipeline graphical workflow environment to enable integration of bioinformatics resources which provide a well-defined syntax for dynamic specification of the input/output parameters and the run-time execution controls. Conclusions The LONI Pipeline environment http://pipeline.loni.ucla.edu provides a flexible graphical infrastructure for efficient biomedical computing and distributed informatics research. The interactive Pipeline resource manager enables the utilization and interoperability of diverse types of informatics resources. The Pipeline client-server model provides computational power to a broad spectrum of informatics investigators - experienced developers and novice users, user with or without access to advanced computational-resources (e.g., Grid, data), as well as basic and translational scientists. The open development, validation and dissemination of computational networks (pipeline workflows) facilitates the sharing of knowledge, tools, protocols and best practices, and enables the unbiased validation and replication of scientific findings by the entire community. PMID:21791102

A Scheduling Algorithm for the Distributed Student Registration System in Transaction-Intensive Environment

ERIC Educational Resources Information Center

Li, Wenhao

2011-01-01

Distributed workflow technology has been widely used in modern education and e-business systems. Distributed web applications have shown cross-domain and cooperative characteristics to meet the need of current distributed workflow applications. In this paper, the author proposes a dynamic and adaptive scheduling algorithm PCSA (Pre-Calculated…

OASYS (OrAnge SYnchrotron Suite): an open-source graphical environment for x-ray virtual experiments

NASA Astrophysics Data System (ADS)

Rebuffi, Luca; Sanchez del Rio, Manuel

2017-08-01

The evolution of the hardware platforms, the modernization of the software tools, the access to the codes of a large number of young people and the popularization of the open source software for scientific applications drove us to design OASYS (ORange SYnchrotron Suite), a completely new graphical environment for modelling X-ray experiments. The implemented software architecture allows to obtain not only an intuitive and very-easy-to-use graphical interface, but also provides high flexibility and rapidity for interactive simulations, making configuration changes to quickly compare multiple beamline configurations. Its purpose is to integrate in a synergetic way the most powerful calculation engines available. OASYS integrates different simulation strategies via the implementation of adequate simulation tools for X-ray Optics (e.g. ray tracing and wave optics packages). It provides a language to make them to communicate by sending and receiving encapsulated data. Python has been chosen as main programming language, because of its universality and popularity in scientific computing. The software Orange, developed at the University of Ljubljana (SLO), is the high level workflow engine that provides the interaction with the user and communication mechanisms.

It's All About the Data: Workflow Systems and Weather

NASA Astrophysics Data System (ADS)

Plale, B.

2009-05-01

Digital data is fueling new advances in the computational sciences, particularly geospatial research as environmental sensing grows more practical through reduced technology costs, broader network coverage, and better instruments. e-Science research (i.e., cyberinfrastructure research) has responded to data intensive computing with tools, systems, and frameworks that support computationally oriented activities such as modeling, analysis, and data mining. Workflow systems support execution of sequences of tasks on behalf of a scientist. These systems, such as Taverna, Apache ODE, and Kepler, when built as part of a larger cyberinfrastructure framework, give the scientist tools to construct task graphs of execution sequences, often through a visual interface for connecting task boxes together with arcs representing control flow or data flow. Unlike business processing workflows, scientific workflows expose a high degree of detail and control during configuration and execution. Data-driven science imposes unique needs on workflow frameworks. Our research is focused on two issues. The first is the support for workflow-driven analysis over all kinds of data sets, including real time streaming data and locally owned and hosted data. The second is the essential role metadata/provenance collection plays in data driven science, for discovery, determining quality, for science reproducibility, and for long-term preservation. The research has been conducted over the last 6 years in the context of cyberinfrastructure for mesoscale weather research carried out as part of the Linked Environments for Atmospheric Discovery (LEAD) project. LEAD has pioneered new approaches for integrating complex weather data, assimilation, modeling, mining, and cyberinfrastructure systems. Workflow systems have the potential to generate huge volumes of data. Without some form of automated metadata capture, either metadata description becomes largely a manual task that is difficult if not impossible under high-volume conditions, or the searchability and manageability of the resulting data products is disappointingly low. The provenance of a data product is a record of its lineage, or trace of the execution history that resulted in the product. The provenance of a forecast model result, e.g., captures information about the executable version of the model, configuration parameters, input data products, execution environment, and owner. Provenance enables data to be properly attributed and captures critical parameters about the model run so the quality of the result can be ascertained. Proper provenance is essential to providing reproducible scientific computing results. Workflow languages used in science discovery are complete programming languages, and in theory can support any logic expressible by a programming language. The execution environments supporting the workflow engines, on the other hand, are subject to constraints on physical resources, and hence in practice the workflow task graphs used in science utilize relatively few of the cataloged workflow patterns. It is important to note that these workflows are executed on demand, and are executed once. Into this context is introduced the need for science discovery that is responsive to real time information. If we can use simple programming models and abstractions to make scientific discovery involving real-time data accessible to specialists who share and utilize data across scientific domains, we bring science one step closer to solving the largest of human problems.

Evaluation of DICOM viewer software for workflow integration in clinical trials

NASA Astrophysics Data System (ADS)

Haak, Daniel; Page, Charles E.; Kabino, Klaus; Deserno, Thomas M.

2015-03-01

The digital imaging and communications in medicine (DICOM) protocol is nowadays the leading standard for capture, exchange and storage of image data in medical applications. A broad range of commercial, free, and open source software tools supporting a variety of DICOM functionality exists. However, different from patient's care in hospital, DICOM has not yet arrived in electronic data capture systems (EDCS) for clinical trials. Due to missing integration, even just the visualization of patient's image data in electronic case report forms (eCRFs) is impossible. Four increasing levels for integration of DICOM components into EDCS are conceivable, raising functionality but also demands on interfaces with each level. Hence, in this paper, a comprehensive evaluation of 27 DICOM viewer software projects is performed, investigating viewing functionality as well as interfaces for integration. Concerning general, integration, and viewing requirements the survey involves the criteria (i) license, (ii) support, (iii) platform, (iv) interfaces, (v) two-dimensional (2D) and (vi) three-dimensional (3D) image viewing functionality. Optimal viewers are suggested for applications in clinical trials for 3D imaging, hospital communication, and workflow. Focusing on open source solutions, the viewers ImageJ and MicroView are superior for 3D visualization, whereas GingkoCADx is advantageous for hospital integration. Concerning workflow optimization in multi-centered clinical trials, we suggest the open source viewer Weasis. Covering most use cases, an EDCS and PACS interconnection with Weasis is suggested.

New on-line separation workflow of microbial metabolites via hyphenation of analytical and preparative comprehensive two-dimensional liquid chromatography.

PubMed

Yan, Xia; Wang, Li-Juan; Wu, Zhen; Wu, Yun-Long; Liu, Xiu-Xiu; Chang, Fang-Rong; Fang, Mei-Juan; Qiu, Ying-Kun

2016-10-15

Microbial metabolites represent an important source of bioactive natural products, but always exhibit diverse of chemical structures or complicated chemical composition with low active ingredients content. Traditional separation methods rely mainly on off-line combination of open-column chromatography and preparative high performance liquid chromatography (HPLC). However, the multi-step and prolonged separation procedure might lead to exposure to oxygen and structural transformation of metabolites. In the present work, a new two-dimensional separation workflow for fast isolation and analysis of microbial metabolites from Chaetomium globosum SNSHI-5, a cytotoxic fungus derived from extreme environment. The advantage of this analytical comprehensive two-dimensional liquid chromatography (2D-LC) lies on its ability to analyze the composition of the metabolites, and to optimize the separation conditions for the preparative 2D-LC. Furthermore, gram scale preparative 2D-LC separation of the crude fungus extract could be performed on a medium-pressure liquid chromatograph×preparative high-performance liquid chromatography system, under the optimized condition. Interestingly, 12 cytochalasan derivatives, including two new compounds named cytoglobosin Ab (3) and isochaetoglobosin Db (8), were successfully obtained with high purity in a short period of time. The structures of the isolated metabolites were comprehensively characterized by HR ESI-MS and NMR. To be highlighted, this is the first report on the combination of analytical and preparative 2D-LC for the separation of microbial metabolites. The new workflow exhibited apparent advantages in separation efficiency and sample treatment capacity compared with conventional methods. Copyright © 2016 Elsevier B.V. All rights reserved.

BPELPower—A BPEL execution engine for geospatial web services

NASA Astrophysics Data System (ADS)

Yu, Genong (Eugene); Zhao, Peisheng; Di, Liping; Chen, Aijun; Deng, Meixia; Bai, Yuqi

2012-10-01

The Business Process Execution Language (BPEL) has become a popular choice for orchestrating and executing workflows in the Web environment. As one special kind of scientific workflow, geospatial Web processing workflows are data-intensive, deal with complex structures in data and geographic features, and execute automatically with limited human intervention. To enable the proper execution and coordination of geospatial workflows, a specially enhanced BPEL execution engine is required. BPELPower was designed, developed, and implemented as a generic BPEL execution engine with enhancements for executing geospatial workflows. The enhancements are especially in its capabilities in handling Geography Markup Language (GML) and standard geospatial Web services, such as the Web Processing Service (WPS) and the Web Feature Service (WFS). BPELPower has been used in several demonstrations over the decade. Two scenarios were discussed in detail to demonstrate the capabilities of BPELPower. That study showed a standard-compliant, Web-based approach for properly supporting geospatial processing, with the only enhancement at the implementation level. Pattern-based evaluation and performance improvement of the engine are discussed: BPELPower directly supports 22 workflow control patterns and 17 workflow data patterns. In the future, the engine will be enhanced with high performance parallel processing and broad Web paradigms.

Developing a Taxonomy of Characteristics and Features of Collaboration Tools for Teams in Distributed Environments

DTIC Science & Technology

2007-09-01

Motion URL: http://www.blackberry.com/products/blackberry/index.shtml Software Name: Bricolage Company: Bricolage URL: http://www.bricolage.cc...Workflow Customizable control over editorial content. Bricolage Bricolage Feature Description Software Company Workflow Allows development...content for Nuxeo Collaborative Portal projects. Nuxeo Workspace Add, edit, delete, content through web interface. Bricolage Bricolage

PyPedia: using the wiki paradigm as crowd sourcing environment for bioinformatics protocols.

PubMed

Kanterakis, Alexandros; Kuiper, Joël; Potamias, George; Swertz, Morris A

2015-01-01

Today researchers can choose from many bioinformatics protocols for all types of life sciences research, computational environments and coding languages. Although the majority of these are open source, few of them possess all virtues to maximize reuse and promote reproducible science. Wikipedia has proven a great tool to disseminate information and enhance collaboration between users with varying expertise and background to author qualitative content via crowdsourcing. However, it remains an open question whether the wiki paradigm can be applied to bioinformatics protocols. We piloted PyPedia, a wiki where each article is both implementation and documentation of a bioinformatics computational protocol in the python language. Hyperlinks within the wiki can be used to compose complex workflows and induce reuse. A RESTful API enables code execution outside the wiki. Initial content of PyPedia contains articles for population statistics, bioinformatics format conversions and genotype imputation. Use of the easy to learn wiki syntax effectively lowers the barriers to bring expert programmers and less computer savvy researchers on the same page. PyPedia demonstrates how wiki can provide a collaborative development, sharing and even execution environment for biologists and bioinformaticians that complement existing resources, useful for local and multi-center research teams. PyPedia is available online at: http://www.pypedia.com. The source code and installation instructions are available at: https://github.com/kantale/PyPedia_server. The PyPedia python library is available at: https://github.com/kantale/pypedia. PyPedia is open-source, available under the BSD 2-Clause License.

ROS-based ground stereo vision detection: implementation and experiments.

PubMed

Hu, Tianjiang; Zhao, Boxin; Tang, Dengqing; Zhang, Daibing; Kong, Weiwei; Shen, Lincheng

This article concentrates on open-source implementation on flying object detection in cluttered scenes. It is of significance for ground stereo-aided autonomous landing of unmanned aerial vehicles. The ground stereo vision guidance system is presented with details on system architecture and workflow. The Chan-Vese detection algorithm is further considered and implemented in the robot operating systems (ROS) environment. A data-driven interactive scheme is developed to collect datasets for parameter tuning and performance evaluating. The flying vehicle outdoor experiments capture the stereo sequential images dataset and record the simultaneous data from pan-and-tilt unit, onboard sensors and differential GPS. Experimental results by using the collected dataset validate the effectiveness of the published ROS-based detection algorithm.

ScyFlow: An Environment for the Visual Specification and Execution of Scientific Workflows

NASA Technical Reports Server (NTRS)

McCann, Karen M.; Yarrow, Maurice; DeVivo, Adrian; Mehrotra, Piyush

2004-01-01

With the advent of grid technologies, scientists and engineers are building more and more complex applications to utilize distributed grid resources. The core grid services provide a path for accessing and utilizing these resources in a secure and seamless fashion. However what the scientists need is an environment that will allow them to specify their application runs at a high organizational level, and then support efficient execution across any given set or sets of resources. We have been designing and implementing ScyFlow, a dual-interface architecture (both GUT and APT) that addresses this problem. The scientist/user specifies the application tasks along with the necessary control and data flow, and monitors and manages the execution of the resulting workflow across the distributed resources. In this paper, we utilize two scenarios to provide the details of the two modules of the project, the visual editor and the runtime workflow engine.

Teaching Workflow Analysis and Lean Thinking via Simulation: A Formative Evaluation

PubMed Central

Campbell, Robert James; Gantt, Laura; Congdon, Tamara

2009-01-01

This article presents the rationale for the design and development of a video simulation used to teach lean thinking and workflow analysis to health services and health information management students enrolled in a course on the management of health information. The discussion includes a description of the design process, a brief history of the use of simulation in healthcare, and an explanation of how video simulation can be used to generate experiential learning environments. Based on the results of a survey given to 75 students as part of a formative evaluation, the video simulation was judged effective because it allowed students to visualize a real-world process (concrete experience), contemplate the scenes depicted in the video along with the concepts presented in class in a risk-free environment (reflection), develop hypotheses about why problems occurred in the workflow process (abstract conceptualization), and develop solutions to redesign a selected process (active experimentation). PMID:19412533

Towards An Understanding of Mobile Touch Navigation in a Stereoscopic Viewing Environment for 3D Data Exploration.

PubMed

López, David; Oehlberg, Lora; Doger, Candemir; Isenberg, Tobias

2016-05-01

We discuss touch-based navigation of 3D visualizations in a combined monoscopic and stereoscopic viewing environment. We identify a set of interaction modes, and a workflow that helps users transition between these modes to improve their interaction experience. In our discussion we analyze, in particular, the control-display space mapping between the different reference frames of the stereoscopic and monoscopic displays. We show how this mapping supports interactive data exploration, but may also lead to conflicts between the stereoscopic and monoscopic views due to users' movement in space; we resolve these problems through synchronization. To support our discussion, we present results from an exploratory observational evaluation with domain experts in fluid mechanics and structural biology. These experts explored domain-specific datasets using variations of a system that embodies the interaction modes and workflows; we report on their interactions and qualitative feedback on the system and its workflow.

Optimizing high performance computing workflow for protein functional annotation.

PubMed

Stanberry, Larissa; Rekepalli, Bhanu; Liu, Yuan; Giblock, Paul; Higdon, Roger; Montague, Elizabeth; Broomall, William; Kolker, Natali; Kolker, Eugene

2014-09-10

Functional annotation of newly sequenced genomes is one of the major challenges in modern biology. With modern sequencing technologies, the protein sequence universe is rapidly expanding. Newly sequenced bacterial genomes alone contain over 7.5 million proteins. The rate of data generation has far surpassed that of protein annotation. The volume of protein data makes manual curation infeasible, whereas a high compute cost limits the utility of existing automated approaches. In this work, we present an improved and optmized automated workflow to enable large-scale protein annotation. The workflow uses high performance computing architectures and a low complexity classification algorithm to assign proteins into existing clusters of orthologous groups of proteins. On the basis of the Position-Specific Iterative Basic Local Alignment Search Tool the algorithm ensures at least 80% specificity and sensitivity of the resulting classifications. The workflow utilizes highly scalable parallel applications for classification and sequence alignment. Using Extreme Science and Engineering Discovery Environment supercomputers, the workflow processed 1,200,000 newly sequenced bacterial proteins. With the rapid expansion of the protein sequence universe, the proposed workflow will enable scientists to annotate big genome data.

Optimizing high performance computing workflow for protein functional annotation

PubMed Central

Stanberry, Larissa; Rekepalli, Bhanu; Liu, Yuan; Giblock, Paul; Higdon, Roger; Montague, Elizabeth; Broomall, William; Kolker, Natali; Kolker, Eugene

2014-01-01

Functional annotation of newly sequenced genomes is one of the major challenges in modern biology. With modern sequencing technologies, the protein sequence universe is rapidly expanding. Newly sequenced bacterial genomes alone contain over 7.5 million proteins. The rate of data generation has far surpassed that of protein annotation. The volume of protein data makes manual curation infeasible, whereas a high compute cost limits the utility of existing automated approaches. In this work, we present an improved and optmized automated workflow to enable large-scale protein annotation. The workflow uses high performance computing architectures and a low complexity classification algorithm to assign proteins into existing clusters of orthologous groups of proteins. On the basis of the Position-Specific Iterative Basic Local Alignment Search Tool the algorithm ensures at least 80% specificity and sensitivity of the resulting classifications. The workflow utilizes highly scalable parallel applications for classification and sequence alignment. Using Extreme Science and Engineering Discovery Environment supercomputers, the workflow processed 1,200,000 newly sequenced bacterial proteins. With the rapid expansion of the protein sequence universe, the proposed workflow will enable scientists to annotate big genome data. PMID:25313296

Patient empowerment by the means of citizen-managed Electronic Health Records: web 2.0 health digital identity scenarios.

PubMed

Falcão-Reis, Filipa; Correia, Manuel E

2010-01-01

With the advent of more sophisticated and comprehensive healthcare information systems, system builders are becoming more interested in patient interaction and what he can do to help to improve his own health care. Information systems play nowadays a crucial and fundamental role in hospital work-flows, thus providing great opportunities to introduce and improve upon "patient empowerment" processes for the personalization and management of Electronic Health Records (EHRs). In this paper, we present a patient's privacy generic control mechanisms scenarios based on the Extended OpenID (eOID), a user centric digital identity provider previously developed by our group, which leverages a secured OpenID 2.0 infrastructure with the recently released Portuguese Citizen Card (CC) for secure authentication in a distributed health information environment. eOID also takes advantage of Oauth assertion based mechanisms to implement patient controlled secure qualified role based access to his EHR, by third parties.

Apis - a Digital Inventory of Archaeological Heritage Based on Remote Sensing Data

NASA Astrophysics Data System (ADS)

Doneus, M.; Forwagner, U.; Liem, J.; Sevara, C.

2017-08-01

Heritage managers are in need of dynamic spatial inventories of archaeological and cultural heritage that provide them with multipurpose tools to interactively understand information about archaeological heritage within its landscape context. Specifically, linking site information with the respective non-invasive prospection data is of increasing importance as it allows for the assessment of inherent uncertainties related to the use and interpretation of remote sensing data by the educated and knowledgeable heritage manager. APIS, the archaeological prospection information system of the Aerial Archive of the University of Vienna, is specifically designed to meet these needs. It provides storage and easy access to all data concerning aerial photographs and archaeological sites through a single GIS-based application. Furthermore, APIS has been developed in an open source environment, which allows it to be freely distributed and modified. This combination in one single open source system facilitates an easy workflow for data management, interpretation, storage, and retrieval. APIS and a sample dataset will be released free of charge under creative commons license in near future.

Platform for Quantitative Evaluation of Spatial Intratumoral Heterogeneity in Multiplexed Fluorescence Images.

PubMed

Spagnolo, Daniel M; Al-Kofahi, Yousef; Zhu, Peihong; Lezon, Timothy R; Gough, Albert; Stern, Andrew M; Lee, Adrian V; Ginty, Fiona; Sarachan, Brion; Taylor, D Lansing; Chennubhotla, S Chakra

2017-11-01

We introduce THRIVE (Tumor Heterogeneity Research Interactive Visualization Environment), an open-source tool developed to assist cancer researchers in interactive hypothesis testing. The focus of this tool is to quantify spatial intratumoral heterogeneity (ITH), and the interactions between different cell phenotypes and noncellular constituents. Specifically, we foresee applications in phenotyping cells within tumor microenvironments, recognizing tumor boundaries, identifying degrees of immune infiltration and epithelial/stromal separation, and identification of heterotypic signaling networks underlying microdomains. The THRIVE platform provides an integrated workflow for analyzing whole-slide immunofluorescence images and tissue microarrays, including algorithms for segmentation, quantification, and heterogeneity analysis. THRIVE promotes flexible deployment, a maintainable code base using open-source libraries, and an extensible framework for customizing algorithms with ease. THRIVE was designed with highly multiplexed immunofluorescence images in mind, and, by providing a platform to efficiently analyze high-dimensional immunofluorescence signals, we hope to advance these data toward mainstream adoption in cancer research. Cancer Res; 77(21); e71-74. ©2017 AACR . ©2017 American Association for Cancer Research.

A Computational Workflow for the Automated Generation of Models of Genetic Designs.

PubMed

Misirli, Göksel; Nguyen, Tramy; McLaughlin, James Alastair; Vaidyanathan, Prashant; Jones, Timothy S; Densmore, Douglas; Myers, Chris; Wipat, Anil

2018-06-05

Computational models are essential to engineer predictable biological systems and to scale up this process for complex systems. Computational modeling often requires expert knowledge and data to build models. Clearly, manual creation of models is not scalable for large designs. Despite several automated model construction approaches, computational methodologies to bridge knowledge in design repositories and the process of creating computational models have still not been established. This paper describes a workflow for automatic generation of computational models of genetic circuits from data stored in design repositories using existing standards. This workflow leverages the software tool SBOLDesigner to build structural models that are then enriched by the Virtual Parts Repository API using Systems Biology Open Language (SBOL) data fetched from the SynBioHub design repository. The iBioSim software tool is then utilized to convert this SBOL description into a computational model encoded using the Systems Biology Markup Language (SBML). Finally, this SBML model can be simulated using a variety of methods. This workflow provides synthetic biologists with easy to use tools to create predictable biological systems, hiding away the complexity of building computational models. This approach can further be incorporated into other computational workflows for design automation.

Visualisation methods for large provenance collections in data-intensive collaborative platforms

NASA Astrophysics Data System (ADS)

Spinuso, Alessandro; Fligueira, Rosa; Atkinson, Malcolm; Gemuend, Andre

2016-04-01

This work investigates improving the methods of visually representing provenance information in the context of modern data-driven scientific research. It explores scenarios where data-intensive workflows systems are serving communities of researchers within collaborative environments, supporting the sharing of data and methods, and offering a variety of computation facilities, including HPC, HTC and Cloud. It focuses on the exploration of big-data visualization techniques aiming at producing comprehensive and interactive views on top of large and heterogeneous provenance data. The same approach is applicable to control-flow and data-flow workflows or to combinations of the two. This flexibility is achieved using the W3C-PROV recommendation as a reference model, especially its workflow oriented profiles such as D-PROV (Messier et al. 2013). Our implementation is based on the provenance records produced by the dispel4py data-intensive processing library (Filgueira et al. 2015). dispel4py is an open-source Python framework for describing abstract stream-based workflows for distributed data-intensive applications, developed during the VERCE project. dispel4py enables scientists to develop their scientific methods and applications on their laptop and then run them at scale on a wide range of e-Infrastructures (Cloud, Cluster, etc.) without making changes. Users can therefore focus on designing their workflows at an abstract level, describing actions, input and output streams, and how they are connected. The dispel4py system then maps these descriptions to the enactment platforms, such as MPI, Storm, multiprocessing. It provides a mechanism which allows users to determine the provenance information to be collected and to analyze it at runtime. For this work we consider alternative visualisation methods for provenance data, from infinite lists and localised interactive graphs, to radial-views. The latter technique has been positively explored in many fields, from text data visualisation to genomics and social networking analysis. Its adoption for provenance has been presented in literature (Borkin et al. 2013) in the context of parent-child relationships across processes, constructed from control-flow information. Computer graphics research has focused on the advantage of this radial distribution of interlinked information and on ways to improve the visual efficiency and tunability of such representations, like the Hierarchical Edge Bundles visualisation method, (Holten et al. 2006), which aims at reducing visual clutter of highly connected structures via the generation of bundles. Our approach explores the potential of the combination of these methods. It serves environments where the size of the provenance collection, coupled with the diversity of the infrastructures and the domain metadata, make the extrapolation of usage trends extremely challenging. Applications of such visualisation systems can engage groups of scientists, data providers and computational engineers, by serving visual snapshots that highlight relationships between an item and its connected processes. We will present examples of comprehensive views on the distribution of processing and data transfers during a workflow's execution in HPC, as well as cross workflows interactions and internal dynamics. The latter in the context of faceted searches on domain metadata values-range. These are obtained from the analysis of real provenance data generated by the processing of seismic traces performed through the VERCE platform.

A framework for streamlining research workflow in neuroscience and psychology

PubMed Central

Kubilius, Jonas

2014-01-01

Successful accumulation of knowledge is critically dependent on the ability to verify and replicate every part of scientific conduct. However, such principles are difficult to enact when researchers continue to resort on ad-hoc workflows and with poorly maintained code base. In this paper I examine the needs of neuroscience and psychology community, and introduce psychopy_ext, a unifying framework that seamlessly integrates popular experiment building, analysis and manuscript preparation tools by choosing reasonable defaults and implementing relatively rigid patterns of workflow. This structure allows for automation of multiple tasks, such as generated user interfaces, unit testing, control analyses of stimuli, single-command access to descriptive statistics, and publication quality plotting. Taken together, psychopy_ext opens an exciting possibility for a faster, more robust code development and collaboration for researchers. PMID:24478691

The Symbiotic Relationship between Scientific Workflow and Provenance (Invited)

NASA Astrophysics Data System (ADS)

Stephan, E.

2010-12-01

The purpose of this presentation is to describe the symbiotic nature of scientific workflows and provenance. We will also discuss the current trends and real world challenges facing these two distinct research areas. Although motivated differently, the needs of the international science communities are the glue that binds this relationship together. Understanding and articulating the science drivers to these communities is paramount as these technologies evolve and mature. Originally conceived for managing business processes, workflows are now becoming invaluable assets in both computational and experimental sciences. These reconfigurable, automated systems provide essential technology to perform complex analyses by coupling together geographically distributed disparate data sources and applications. As a result, workflows are capable of higher throughput in a shorter amount of time than performing the steps manually. Today many different workflow products exist; these could include Kepler and Taverna or similar products like MeDICI, developed at PNNL, that are standardized on the Business Process Execution Language (BPEL). Provenance, originating from the French term Provenir “to come from”, is used to describe the curation process of artwork as art is passed from owner to owner. The concept of provenance was adopted by digital libraries as a means to track the lineage of documents while standards such as the DublinCore began to emerge. In recent years the systems science community has increasingly expressed the need to expand the concept of provenance to formally articulate the history of scientific data. Communities such as the International Provenance and Annotation Workshop (IPAW) have formalized a provenance data model. The Open Provenance Model, and the W3C is hosting a provenance incubator group featuring the Proof Markup Language. Although both workflows and provenance have risen from different communities and operate independently, their mutual success is tied together, forming a symbiotic relationship where research and development advances in one effort can provide tremendous benefits to the other. For example, automating provenance extraction within scientific applications is still a relatively new concept; the workflow engine provides the framework to capture application specific operations, inputs, and resulting data. It provides a description of the process history and data flow by wrapping workflow components around the applications and data sources. On the other hand, a lack of cooperation between workflows and provenance can inhibit usefulness of both to science. Blindly tracking the execution history without having a true understanding of what kinds of questions end users may have makes the provenance indecipherable to the target users. Over the past nine years PNNL has been actively involved in provenance research in support of computational chemistry, molecular dynamics, biology, hydrology, and climate. PNNL has also been actively involved in efforts by the international community to develop open standards for provenance and the development of architectures to support provenance capture, storage, and querying. This presentation will provide real world use cases of how provenance and workflow can be leveraged and implemented to meet different needs and the challenges that lie ahead.

CLEW: A Cooperative Learning Environment for the Web.

ERIC Educational Resources Information Center

Ribeiro, Marcelo Blois; Noya, Ricardo Choren; Fuks, Hugo

This paper outlines CLEW (collaborative learning environment for the Web). The project combines MUD (Multi-User Dimension), workflow, VRML (Virtual Reality Modeling Language) and educational concepts like constructivism in a learning environment where students actively participate in the learning process. The MUD shapes the environment structure.…

Low Latency Workflow Scheduling and an Application of Hyperspectral Brightness Temperatures

NASA Astrophysics Data System (ADS)

Nguyen, P. T.; Chapman, D. R.; Halem, M.

2012-12-01

New system analytics for Big Data computing holds the promise of major scientific breakthroughs and discoveries from the exploration and mining of the massive data sets becoming available to the science community. However, such data intensive scientific applications face severe challenges in accessing, managing and analyzing petabytes of data. While the Hadoop MapReduce environment has been successfully applied to data intensive problems arising in business, there are still many scientific problem domains where limitations in the functionality of MapReduce systems prevent its wide adoption by those communities. This is mainly because MapReduce does not readily support the unique science discipline needs such as special science data formats, graphic and computational data analysis tools, maintaining high degrees of computational accuracies, and interfacing with application's existing components across heterogeneous computing processors. We address some of these limitations by exploiting the MapReduce programming model for satellite data intensive scientific problems and address scalability, reliability, scheduling, and data management issues when dealing with climate data records and their complex observational challenges. In addition, we will present techniques to support the unique Earth science discipline needs such as dealing with special science data formats (HDF and NetCDF). We have developed a Hadoop task scheduling algorithm that improves latency by 2x for a scientific workflow including the gridding of the EOS AIRS hyperspectral Brightness Temperatures (BT). This workflow processing algorithm has been tested at the Multicore Computing Center private Hadoop based Intel Nehalem cluster, as well as in a virtual mode under the Open Source Eucalyptus cloud. The 55TB AIRS hyperspectral L1b Brightness Temperature record has been gridded at the resolution of 0.5x1.0 degrees, and we have computed a 0.9 annual anti-correlation to the El Nino Southern oscillation in the Nino 4 region, as well as a 1.9 Kelvin decadal Arctic warming in the 4u and 12u spectral regions. Additionally, we will present the frequency of extreme global warming events by the use of a normalized maximum BT in a grid cell relative to its local standard deviation. A low-latency Hadoop scheduling environment maintains data integrity and fault tolerance in a MapReduce data intensive Cloud environment while improving the "time to solution" metric by 35% when compared to a more traditional parallel processing system for the same dataset. Our next step will be to improve the usability of our Hadoop task scheduling system, to enable rapid prototyping of data intensive experiments by means of processing "kernels". We will report on the performance and experience of implementing these experiments on the NEX testbed, and propose the use of a graphical directed acyclic graph (DAG) interface to help us develop on-demand scientific experiments. Our workflow system works within Hadoop infrastructure as a replacement for the FIFO or FairScheduler, thus the use of Apache "Pig" latin or other Apache tools may also be worth investigating on the NEX system to improve the usability of our workflow scheduling infrastructure for rapid experimentation.

The SCEC Community Modeling Environment(SCEC/CME): A Collaboratory for Seismic Hazard Analysis

NASA Astrophysics Data System (ADS)

Maechling, P. J.; Jordan, T. H.; Minster, J. B.; Moore, R.; Kesselman, C.

2005-12-01

The SCEC Community Modeling Environment (SCEC/CME) Project is an NSF-supported Geosciences/IT partnership that is actively developing an advanced information infrastructure for system-level earthquake science in Southern California. This partnership includes SCEC, USC's Information Sciences Institute (ISI), the San Diego Supercomputer Center (SDSC), the Incorporated Institutions for Research in Seismology (IRIS), and the U.S. Geological Survey. The goal of the SCEC/CME is to develop seismological applications and information technology (IT) infrastructure to support the development of Seismic Hazard Analysis (SHA) programs and other geophysical simulations. The SHA application programs developed on the Project include a Probabilistic Seismic Hazard Analysis system called OpenSHA. OpenSHA computational elements that are currently available include a collection of attenuation relationships, and several Earthquake Rupture Forecasts (ERFs). Geophysicists in the collaboration have also developed Anelastic Wave Models (AWMs) using both finite-difference and finite-element approaches. Earthquake simulations using these codes have been run for a variety of earthquake sources. Rupture Dynamic Model (RDM) codes have also been developed that simulate friction-based fault slip. The SCEC/CME collaboration has also developed IT software and hardware infrastructure to support the development, execution, and analysis of these SHA programs. To support computationally expensive simulations, we have constructed a grid-based scientific workflow system. Using the SCEC grid, project collaborators can submit computations from the SCEC/CME servers to High Performance Computers at USC and TeraGrid High Performance Computing Centers. Data generated and archived by the SCEC/CME is stored in a digital library system, the Storage Resource Broker (SRB). This system provides a robust and secure system for maintaining the association between the data seta and their metadata. To provide an easy-to-use system for constructing SHA computations, a browser-based workflow assembly web portal has been developed. Users can compose complex SHA calculations, specifying SCEC/CME data sets as inputs to calculations, and calling SCEC/CME computational programs to process the data and the output. Knowledge-based software tools have been implemented that utilize ontological descriptions of SHA software and data can validate workflows created with this pathway assembly tool. Data visualization software developed by the collaboration supports analysis and validation of data sets. Several programs have been developed to visualize SCEC/CME data including GMT-based map making software for PSHA codes, 4D wavefield propagation visualization software based on OpenGL, and 3D Geowall-based visualization of earthquakes, faults, and seismic wave propagation. The SCEC/CME Project also helps to sponsor the SCEC UseIT Intern program. The UseIT Intern Program provides research opportunities in both Geosciences and Information Technology to undergraduate students in a variety of fields. The UseIT group has developed a 3D data visualization tool, called SCEC-VDO, as a part of this undergraduate research program.

Querying Provenance Information: Basic Notions and an Example from Paleoclimate Reconstruction

NASA Astrophysics Data System (ADS)

Stodden, V.; Ludaescher, B.; Bocinsky, K.; Kintigh, K.; Kohler, T.; McPhillips, T.; Rush, J.

2016-12-01

Computational models are used to reconstruct and explain past environments and to predict likely future environments. For example, Bocinsky and Kohler have performed a 2,000-year reconstruction of the rain-fed maize agricultural niche in the US Southwest. The resulting academic publications not only contain traditional method descriptions, figures, etc. but also links to code and data for basic transparency and reproducibility. Examples include ResearchCompendia.org and the new project "Merging Science and Cyberinfrastructure Pathways: The Whole Tale." Provenance information provides a further critical element to understand a published study and to possibly extend or challenge the findings of the original authors. We present different notions and uses of provenance information using a computational archaeology example, e.g., the common use of "provenance for others" (for transparency and reproducibility), but also the more elusive but equally important use of "provenance for self". To this end, we distinguish prospective provenance (a.k.a. workflow) from retrospective provenance (a.k.a. data lineage) and show how combinations of both forms of provenance can be used to answer different kinds of important questions about a workflow and its execution. Since many workflows are developed using scripting or special purpose languages such as Python and R, we employ an approach and toolkit called YesWorkflow that brings provenance modeling, capture, and querying into the realm of scripting. YesWorkflow employs the basic W3C PROV standard, as well as the ProvONE extension for sharing and exchanging retrospective and prospective provenance information, respectively. Finally, we argue that the utility of provenance information should be maximized by developing different kinds provenance questions and queries during the early phases of computational workflow design and implementation.

DIaaS: Data-Intensive workflows as a service - Enabling easy composition and deployment of data-intensive workflows on Virtual Research Environments

NASA Astrophysics Data System (ADS)

Filgueira, R.; Ferreira da Silva, R.; Deelman, E.; Atkinson, M.

2016-12-01

We present the Data-Intensive workflows as a Service (DIaaS) model for enabling easy data-intensive workflow composition and deployment on clouds using containers. DIaaS model backbone is Asterism, an integrated solution for running data-intensive stream-based applications on heterogeneous systems, which combines the benefits of dispel4py with Pegasus workflow systems. The stream-based executions of an Asterism workflow are managed by dispel4py, while the data movement between different e-Infrastructures, and the coordination of the application execution are automatically managed by Pegasus. DIaaS combines Asterism framework with Docker containers to provide an integrated, complete, easy-to-use, portable approach to run data-intensive workflows on distributed platforms. Three containers integrate the DIaaS model: a Pegasus node, and an MPI and an Apache Storm clusters. Container images are described as Dockerfiles (available online at http://github.com/dispel4py/pegasus_dispel4py), linked to Docker Hub for providing continuous integration (automated image builds), and image storing and sharing. In this model, all required software (workflow systems and execution engines) for running scientific applications are packed into the containers, which significantly reduces the effort (and possible human errors) required by scientists or VRE administrators to build such systems. The most common use of DIaaS will be to act as a backend of VREs or Scientific Gateways to run data-intensive applications, deploying cloud resources upon request. We have demonstrated the feasibility of DIaaS using the data-intensive seismic ambient noise cross-correlation application (Figure 1). The application preprocesses (Phase1) and cross-correlates (Phase2) traces from several seismic stations. The application is submitted via Pegasus (Container1), and Phase1 and Phase2 are executed in the MPI (Container2) and Storm (Container3) clusters respectively. Although both phases could be executed within the same environment, this setup demonstrates the flexibility of DIaaS to run applications across e-Infrastructures. In summary, DIaaS delivers specialized software to execute data-intensive applications in a scalable, efficient, and robust manner reducing the engineering time and computational cost.

Multi-Objective Approach for Energy-Aware Workflow Scheduling in Cloud Computing Environments

PubMed Central

Kadima, Hubert; Granado, Bertrand

2013-01-01

We address the problem of scheduling workflow applications on heterogeneous computing systems like cloud computing infrastructures. In general, the cloud workflow scheduling is a complex optimization problem which requires considering different criteria so as to meet a large number of QoS (Quality of Service) requirements. Traditional research in workflow scheduling mainly focuses on the optimization constrained by time or cost without paying attention to energy consumption. The main contribution of this study is to propose a new approach for multi-objective workflow scheduling in clouds, and present the hybrid PSO algorithm to optimize the scheduling performance. Our method is based on the Dynamic Voltage and Frequency Scaling (DVFS) technique to minimize energy consumption. This technique allows processors to operate in different voltage supply levels by sacrificing clock frequencies. This multiple voltage involves a compromise between the quality of schedules and energy. Simulation results on synthetic and real-world scientific applications highlight the robust performance of the proposed approach. PMID:24319361

Multi-objective approach for energy-aware workflow scheduling in cloud computing environments.

PubMed

Yassa, Sonia; Chelouah, Rachid; Kadima, Hubert; Granado, Bertrand

2013-01-01

We address the problem of scheduling workflow applications on heterogeneous computing systems like cloud computing infrastructures. In general, the cloud workflow scheduling is a complex optimization problem which requires considering different criteria so as to meet a large number of QoS (Quality of Service) requirements. Traditional research in workflow scheduling mainly focuses on the optimization constrained by time or cost without paying attention to energy consumption. The main contribution of this study is to propose a new approach for multi-objective workflow scheduling in clouds, and present the hybrid PSO algorithm to optimize the scheduling performance. Our method is based on the Dynamic Voltage and Frequency Scaling (DVFS) technique to minimize energy consumption. This technique allows processors to operate in different voltage supply levels by sacrificing clock frequencies. This multiple voltage involves a compromise between the quality of schedules and energy. Simulation results on synthetic and real-world scientific applications highlight the robust performance of the proposed approach.

Sustaining an Online, Shared Community Resource for Models, Robust Open source Software Tools and Data for Volcanology - the Vhub Experience

NASA Astrophysics Data System (ADS)

Patra, A. K.; Valentine, G. A.; Bursik, M. I.; Connor, C.; Connor, L.; Jones, M.; Simakov, N.; Aghakhani, H.; Jones-Ivey, R.; Kosar, T.; Zhang, B.

2015-12-01

Over the last 5 years we have created a community collaboratory Vhub.org [Palma et al, J. App. Volc. 3:2 doi:10.1186/2191-5040-3-2] as a place to find volcanology-related resources, and a venue for users to disseminate tools, teaching resources, data, and an online platform to support collaborative efforts. As the community (current active users > 6000 from an estimated community of comparable size) embeds the tools in the collaboratory into educational and research workflows it became imperative to: a) redesign tools into robust, open source reusable software for online and offline usage/enhancement; b) share large datasets with remote collaborators and other users seamlessly with security; c) support complex workflows for uncertainty analysis, validation and verification and data assimilation with large data. The focus on tool development/redevelopment has been twofold - firstly to use best practices in software engineering and new hardware like multi-core and graphic processing units. Secondly we wish to enhance capabilities to support inverse modeling, uncertainty quantification using large ensembles and design of experiments, calibration, validation. Among software engineering practices we practice are open source facilitating community contributions, modularity and reusability. Our initial targets are four popular tools on Vhub - TITAN2D, TEPHRA2, PUFF and LAVA. Use of tools like these requires many observation driven data sets e.g. digital elevation models of topography, satellite imagery, field observations on deposits etc. These data are often maintained in private repositories that are privately shared by "sneaker-net". As a partial solution to this we tested mechanisms using irods software for online sharing of private data with public metadata and access limits. Finally, we adapted use of workflow engines (e.g. Pegasus) to support the complex data and computing workflows needed for usage like uncertainty quantification for hazard analysis using physical models.

NG6: Integrated next generation sequencing storage and processing environment.

PubMed

Mariette, Jérôme; Escudié, Frédéric; Allias, Nicolas; Salin, Gérald; Noirot, Céline; Thomas, Sylvain; Klopp, Christophe

2012-09-09

Next generation sequencing platforms are now well implanted in sequencing centres and some laboratories. Upcoming smaller scale machines such as the 454 junior from Roche or the MiSeq from Illumina will increase the number of laboratories hosting a sequencer. In such a context, it is important to provide these teams with an easily manageable environment to store and process the produced reads. We describe a user-friendly information system able to manage large sets of sequencing data. It includes, on one hand, a workflow environment already containing pipelines adapted to different input formats (sff, fasta, fastq and qseq), different sequencers (Roche 454, Illumina HiSeq) and various analyses (quality control, assembly, alignment, diversity studies,…) and, on the other hand, a secured web site giving access to the results. The connected user will be able to download raw and processed data and browse through the analysis result statistics. The provided workflows can easily be modified or extended and new ones can be added. Ergatis is used as a workflow building, running and monitoring system. The analyses can be run locally or in a cluster environment using Sun Grid Engine. NG6 is a complete information system designed to answer the needs of a sequencing platform. It provides a user-friendly interface to process, store and download high-throughput sequencing data.

Cancer Diagnosis Epigenomics Scientific Workflow Scheduling in the Cloud Computing Environment Using an Improved PSO Algorithm

PubMed

N, Sadhasivam; R, Balamurugan; M, Pandi

2018-01-27

Objective: Epigenetic modifications involving DNA methylation and histone statud are responsible for the stable maintenance of cellular phenotypes. Abnormalities may be causally involved in cancer development and therefore could have diagnostic potential. The field of epigenomics refers to all epigenetic modifications implicated in control of gene expression, with a focus on better understanding of human biology in both normal and pathological states. Epigenomics scientific workflow is essentially a data processing pipeline to automate the execution of various genome sequencing operations or tasks. Cloud platform is a popular computing platform for deploying large scale epigenomics scientific workflow. Its dynamic environment provides various resources to scientific users on a pay-per-use billing model. Scheduling epigenomics scientific workflow tasks is a complicated problem in cloud platform. We here focused on application of an improved particle swam optimization (IPSO) algorithm for this purpose. Methods: The IPSO algorithm was applied to find suitable resources and allocate epigenomics tasks so that the total cost was minimized for detection of epigenetic abnormalities of potential application for cancer diagnosis. Result: The results showed that IPSO based task to resource mapping reduced total cost by 6.83 percent as compared to the traditional PSO algorithm. Conclusion: The results for various cancer diagnosis tasks showed that IPSO based task to resource mapping can achieve better costs when compared to PSO based mapping for epigenomics scientific application workflow. Creative Commons Attribution License

Development of a High-Throughput Ion-Exchange Resin Characterization Workflow.

PubMed

Liu, Chun; Dermody, Daniel; Harris, Keith; Boomgaard, Thomas; Sweeney, Jeff; Gisch, Daryl; Goltz, Bob

2017-06-12

A novel high-throughout (HTR) ion-exchange (IEX) resin workflow has been developed for characterizing ion exchange equilibrium of commercial and experimental IEX resins against a range of different applications where water environment differs from site to site. Because of its much higher throughput, design of experiment (DOE) methodology can be easily applied for studying the effects of multiple factors on resin performance. Two case studies will be presented to illustrate the efficacy of the combined HTR workflow and DOE method. In case study one, a series of anion exchange resins have been screened for selective removal of NO 3 - and NO 2 - in water environments consisting of multiple other anions, varied pH, and ionic strength. The response surface model (RSM) is developed to statistically correlate the resin performance with the water composition and predict the best resin candidate. In case study two, the same HTR workflow and DOE method have been applied for screening different cation exchange resins in terms of the selective removal of Mg 2+ , Ca 2+ , and Ba 2+ from high total dissolved salt (TDS) water. A master DOE model including all of the cation exchange resins is created to predict divalent cation removal by different IEX resins under specific conditions, from which the best resin candidates can be identified. The successful adoption of HTR workflow and DOE method for studying the ion exchange of IEX resins can significantly reduce the resources and time to address industry and application needs.

Human Systems Integration Design Environment (HSIDE)

DTIC Science & Technology

2012-04-09

quality of the resulting HSI products. 15. SUBJECT TERMS HSI , Manning Estimation and Validation , Risk Assessment, I POE, PLM, BPMN , Workflow...business process model in Business Process Modeling Notation ( BPMN ) or the actual workflow template associated with the specific functional area, again...as filtered by the user settings in the high level interface. Figure 3 shows the initial screen which allows the user to select either the BPMN or

ASaiM: a Galaxy-based framework to analyze microbiota data.

PubMed

Batut, Bérénice; Gravouil, Kévin; Defois, Clémence; Hiltemann, Saskia; Brugère, Jean-François; Peyretaillade, Eric; Peyret, Pierre

2018-05-22

New generations of sequencing platforms coupled to numerous bioinformatics tools has led to rapid technological progress in metagenomics and metatranscriptomics to investigate complex microorganism communities. Nevertheless, a combination of different bioinformatic tools remains necessary to draw conclusions out of microbiota studies. Modular and user-friendly tools would greatly improve such studies. We therefore developed ASaiM, an Open-Source Galaxy-based framework dedicated to microbiota data analyses. ASaiM provides an extensive collection of tools to assemble, extract, explore and visualize microbiota information from raw metataxonomic, metagenomic or metatranscriptomic sequences. To guide the analyses, several customizable workflows are included and are supported by tutorials and Galaxy interactive tours, which guide users through the analyses step by step. ASaiM is implemented as a Galaxy Docker flavour. It is scalable to thousands of datasets, but also can be used on a normal PC. The associated source code is available under Apache 2 license at https://github.com/ASaiM/framework and documentation can be found online (http://asaim.readthedocs.io). Based on the Galaxy framework, ASaiM offers a sophisticated environment with a variety of tools, workflows, documentation and training to scientists working on complex microorganism communities. It makes analysis and exploration analyses of microbiota data easy, quick, transparent, reproducible and shareable.

Worklist handling in workflow-enabled radiological application systems

NASA Astrophysics Data System (ADS)

Wendler, Thomas; Meetz, Kirsten; Schmidt, Joachim; von Berg, Jens

2000-05-01

For the next generation integrated information systems for health care applications, more emphasis has to be put on systems which, by design, support the reduction of cost, the increase inefficiency and the improvement of the quality of services. A substantial contribution to this will be the modeling. optimization, automation and enactment of processes in health care institutions. One of the perceived key success factors for the system integration of processes will be the application of workflow management, with workflow management systems as key technology components. In this paper we address workflow management in radiology. We focus on an important aspect of workflow management, the generation and handling of worklists, which provide workflow participants automatically with work items that reflect tasks to be performed. The display of worklists and the functions associated with work items are the visible part for the end-users of an information system using a workflow management approach. Appropriate worklist design and implementation will influence user friendliness of a system and will largely influence work efficiency. Technically, in current imaging department information system environments (modality-PACS-RIS installations), a data-driven approach has been taken: Worklist -- if present at all -- are generated from filtered views on application data bases. In a future workflow-based approach, worklists will be generated by autonomous workflow services based on explicit process models and organizational models. This process-oriented approach will provide us with an integral view of entire health care processes or sub- processes. The paper describes the basic mechanisms of this approach and summarizes its benefits.

Detecting distant homologies on protozoans metabolic pathways using scientific workflows.

PubMed

da Cruz, Sérgio Manuel Serra; Batista, Vanessa; Silva, Edno; Tosta, Frederico; Vilela, Clarissa; Cuadrat, Rafael; Tschoeke, Diogo; Dávila, Alberto M R; Campos, Maria Luiza Machado; Mattoso, Marta

2010-01-01

Bioinformatics experiments are typically composed of programs in pipelines manipulating an enormous quantity of data. An interesting approach for managing those experiments is through workflow management systems (WfMS). In this work we discuss WfMS features to support genome homology workflows and present some relevant issues for typical genomic experiments. Our evaluation used Kepler WfMS to manage a real genomic pipeline, named OrthoSearch, originally defined as a Perl script. We show a case study detecting distant homologies on trypanomatids metabolic pathways. Our results reinforce the benefits of WfMS over script languages and point out challenges to WfMS in distributed environments.

Experimenting with semantic web services to understand the role of NLP technologies in healthcare.

PubMed

Jagannathan, V

2006-01-01

NLP technologies can play a significant role in healthcare where a predominant segment of the clinical documentation is in text form. In a graduate course focused on understanding semantic web services at West Virginia University, a class project was designed with the purpose of exploring potential use for NLP-based abstraction of clinical documentation. The role of NLP-technology was simulated using human abstractors and various workflows were investigated using public domain workflow and semantic web service technologies. This poster explores the potential use of NLP and the role of workflow and semantic web technologies in developing healthcare IT environments.

[Integration of the radiotherapy irradiation planning in the digital workflow].

PubMed

Röhner, F; Schmucker, M; Henne, K; Momm, F; Bruggmoser, G; Grosu, A-L; Frommhold, H; Heinemann, F E

2013-02-01

At the Clinic of Radiotherapy at the University Hospital Freiburg, all relevant workflow is paperless. After implementing the Operating Schedule System (OSS) as a framework, all processes are being implemented into the departmental system MOSAIQ. Designing a digital workflow for radiotherapy irradiation planning is a large challenge, it requires interdisciplinary expertise and therefore the interfaces between the professions also have to be interdisciplinary. For every single step of radiotherapy irradiation planning, distinct responsibilities have to be defined and documented. All aspects of digital storage, backup and long-term availability of data were considered and have already been realized during the OSS project. After an analysis of the complete workflow and the statutory requirements, a detailed project plan was designed. In an interdisciplinary workgroup, problems were discussed and a detailed flowchart was developed. The new functionalities were implemented in a testing environment by the Clinical and Administrative IT Department (CAI). After extensive tests they were integrated into the new modular department system. The Clinic of Radiotherapy succeeded in realizing a completely digital workflow for radiotherapy irradiation planning. During the testing phase, our digital workflow was examined and afterwards was approved by the responsible authority.

lumpR 2.0.0: an R package facilitating landscape discretisation for hillslope-based hydrological models

NASA Astrophysics Data System (ADS)

Pilz, Tobias; Francke, Till; Bronstert, Axel

2017-08-01

The characteristics of a landscape pose essential factors for hydrological processes. Therefore, an adequate representation of the landscape of a catchment in hydrological models is vital. However, many of such models exist differing, amongst others, in spatial concept and discretisation. The latter constitutes an essential pre-processing step, for which many different algorithms along with numerous software implementations exist. In that context, existing solutions are often model specific, commercial, or depend on commercial back-end software, and allow only a limited or no workflow automation at all. Consequently, a new package for the scientific software and scripting environment R, called lumpR, was developed. lumpR employs an algorithm for hillslope-based landscape discretisation directed to large-scale application via a hierarchical multi-scale approach. The package addresses existing limitations as it is free and open source, easily extendible to other hydrological models, and the workflow can be fully automated. Moreover, it is user-friendly as the direct coupling to a GIS allows for immediate visual inspection and manual adjustment. Sufficient control is furthermore retained via parameter specification and the option to include expert knowledge. Conversely, completely automatic operation also allows for extensive analysis of aspects related to landscape discretisation. In a case study, the application of the package is presented. A sensitivity analysis of the most important discretisation parameters demonstrates its efficient workflow automation. Considering multiple streamflow metrics, the employed model proved reasonably robust to the discretisation parameters. However, parameters determining the sizes of subbasins and hillslopes proved to be more important than the others, including the number of representative hillslopes, the number of attributes employed for the lumping algorithm, and the number of sub-discretisations of the representative hillslopes.

Design and application of a fish-shaped lateral line probe for flow measurement

NASA Astrophysics Data System (ADS)

Tuhtan, J. A.; Fuentes-Pérez, J. F.; Strokina, N.; Toming, G.; Musall, M.; Noack, M.; Kämäräinen, J. K.; Kruusmaa, M.

2016-04-01

We introduce the lateral line probe (LLP) as a measurement device for natural flows. Hydraulic surveys in rivers and hydraulic structures are currently based on time-averaged velocity measurements using propellers or acoustic Doppler devices. The long-term goal is thus to develop a sensor system, which includes spatial gradients of the flow field along a fish-shaped sensor body. Interpreting the biological relevance of a collection of point velocity measurements is complicated by the fact that fish and other aquatic vertebrates experience the flow field through highly dynamic fluid-body interactions. To collect body-centric flow data, a bioinspired fish-shaped probe is equipped with a lateral line pressure sensing array, which can be applied both in the laboratory and in the field. Our objective is to introduce a new type of measurement device for body-centric data and compare its output to estimates of conventional point-based technologies. We first provide the calibration workflow for laboratory investigations. We then provide a review of two velocity estimation workflows, independent of calibration. Such workflows are required as existing field investigations consist of measurements in environments where calibration is not feasible. The mean difference for uncalibrated LLP velocity estimates from 0 to 50 cm/s under in a closed flow tunnel and open channel flume was within 4 cm/s when compared to conventional measurement techniques. Finally, spatial flow maps in a scale vertical slot fishway are compared for the LLP, direct measurements, and 3D numerical models where it was found that the LLP provided a slight overestimation of the current velocity in the jet and underestimated the velocity in the recirculation zone.

Community-driven computational biology with Debian Linux.

PubMed

Möller, Steffen; Krabbenhöft, Hajo Nils; Tille, Andreas; Paleino, David; Williams, Alan; Wolstencroft, Katy; Goble, Carole; Holland, Richard; Belhachemi, Dominique; Plessy, Charles

2010-12-21

The Open Source movement and its technologies are popular in the bioinformatics community because they provide freely available tools and resources for research. In order to feed the steady demand for updates on software and associated data, a service infrastructure is required for sharing and providing these tools to heterogeneous computing environments. The Debian Med initiative provides ready and coherent software packages for medical informatics and bioinformatics. These packages can be used together in Taverna workflows via the UseCase plugin to manage execution on local or remote machines. If such packages are available in cloud computing environments, the underlying hardware and the analysis pipelines can be shared along with the software. Debian Med closes the gap between developers and users. It provides a simple method for offering new releases of software and data resources, thus provisioning a local infrastructure for computational biology. For geographically distributed teams it can ensure they are working on the same versions of tools, in the same conditions. This contributes to the world-wide networking of researchers.

Using R for large spatiotemporal data sets

NASA Astrophysics Data System (ADS)

Pebesma, Edzer

2017-04-01

Writing and sharing scientific software is a means to communicate scientific ideas for finding scientific consensus, no more and no less than writing and sharing scientific papers is. Important factors for successful communication are adopting an open source environment, and using a language that is understood by many. For many scientist, R's combination of rich data abstraction and highly exposed data structures makes it an attractive communication tool. This paper discusses the development of spatial and spatiotemporal data handling and analysis with R since 2000, and will point to some of R's strengths and weaknesses in a historical perspective. We will also discuss a new, S3-based package for feature data ("Simple Features for R"), and point to a way forward into the data science realm, where pipeline-based workflows are assumed. Finally, we will discuss how, in a similar vein, massive satellite or climate model data sets, potentially held in a cloud environment, can be handled and analyzed with R.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Hyunwoo; Timm, Steven

We present a summary of how X.509 authentication and authorization are used with OpenNebula in FermiCloud. We also describe a history of why the X.509 authentication was needed in FermiCloud, and review X.509 authorization options, both internal and external to OpenNebula. We show how these options can be and have been used to successfully run scientific workflows on federated clouds, which include OpenNebula on FermiCloud and Amazon Web Services as well as other community clouds. We also outline federation options being used by other commercial and open-source clouds and cloud research projects.

Converting Radiology Operations in a Six-Hospital Healthcare System from Film-Based to Digital: Another Leadership Role for the Diagnostic Medical Physicist

NASA Astrophysics Data System (ADS)

Arreola, Manuel M.; Rill, Lynn N.

2004-09-01

As medical facilities across the United States continue to convert their radiology operations from film-based to digital environments, partially accomplished and failed endeavors are frequent because of the lack of competent and knowledgeable leadership. The diagnostic medical physicist is, without a doubt, in a privileged position to take such a leadership role, not only because of her/his understanding of the basics principles of new imaging modalities, but also because of her/his inherent participation in workflow design and educational/training activities. A well-structured approach by the physicist will certainly lead the project to a successful completion, opening, in turn, new opportunities for the medical physicist to become an active participant in the decision-making process for an institution.

UCLA's Molecular Screening Shared Resource: enhancing small molecule discovery with functional genomics and new technology.

PubMed

Damoiseaux, Robert

2014-05-01

The Molecular Screening Shared Resource (MSSR) offers a comprehensive range of leading-edge high throughput screening (HTS) services including drug discovery, chemical and functional genomics, and novel methods for nano and environmental toxicology. The MSSR is an open access environment with investigators from UCLA as well as from the entire globe. Industrial clients are equally welcome as are non-profit entities. The MSSR is a fee-for-service entity and does not retain intellectual property. In conjunction with the Center for Environmental Implications of Nanotechnology, the MSSR is unique in its dedicated and ongoing efforts towards high throughput toxicity testing of nanomaterials. In addition, the MSSR engages in technology development eliminating bottlenecks from the HTS workflow and enabling novel assays and readouts currently not available.

Cloud-based Jupyter Notebooks for Water Data Analysis

NASA Astrophysics Data System (ADS)

Castronova, A. M.; Brazil, L.; Seul, M.

2017-12-01

The development and adoption of technologies by the water science community to improve our ability to openly collaborate and share workflows will have a transformative impact on how we address the challenges associated with collaborative and reproducible scientific research. Jupyter notebooks offer one solution by providing an open-source platform for creating metadata-rich toolchains for modeling and data analysis applications. Adoption of this technology within the water sciences, coupled with publicly available datasets from agencies such as USGS, NASA, and EPA enables researchers to easily prototype and execute data intensive toolchains. Moreover, implementing this software stack in a cloud-based environment extends its native functionality to provide researchers a mechanism to build and execute toolchains that are too large or computationally demanding for typical desktop computers. Additionally, this cloud-based solution enables scientists to disseminate data processing routines alongside journal publications in an effort to support reproducibility. For example, these data collection and analysis toolchains can be shared, archived, and published using the HydroShare platform or downloaded and executed locally to reproduce scientific analysis. This work presents the design and implementation of a cloud-based Jupyter environment and its application for collecting, aggregating, and munging various datasets in a transparent, sharable, and self-documented manner. The goals of this work are to establish a free and open source platform for domain scientists to (1) conduct data intensive and computationally intensive collaborative research, (2) utilize high performance libraries, models, and routines within a pre-configured cloud environment, and (3) enable dissemination of research products. This presentation will discuss recent efforts towards achieving these goals, and describe the architectural design of the notebook server in an effort to support collaborative and reproducible science.

Workflow-Based Software Development Environment

NASA Technical Reports Server (NTRS)

Izygon, Michel E.

2013-01-01

The Software Developer's Assistant (SDA) helps software teams more efficiently and accurately conduct or execute software processes associated with NASA mission-critical software. SDA is a process enactment platform that guides software teams through project-specific standards, processes, and procedures. Software projects are decomposed into all of their required process steps or tasks, and each task is assigned to project personnel. SDA orchestrates the performance of work required to complete all process tasks in the correct sequence. The software then notifies team members when they may begin work on their assigned tasks and provides the tools, instructions, reference materials, and supportive artifacts that allow users to compliantly perform the work. A combination of technology components captures and enacts any software process use to support the software lifecycle. It creates an adaptive workflow environment that can be modified as needed. SDA achieves software process automation through a Business Process Management (BPM) approach to managing the software lifecycle for mission-critical projects. It contains five main parts: TieFlow (workflow engine), Business Rules (rules to alter process flow), Common Repository (storage for project artifacts, versions, history, schedules, etc.), SOA (interface to allow internal, GFE, or COTS tools integration), and the Web Portal Interface (collaborative web environment

Incorporating Brokers within Collaboration Environments

NASA Astrophysics Data System (ADS)

Rajasekar, A.; Moore, R.; de Torcy, A.

2013-12-01

A collaboration environment, such as the integrated Rule Oriented Data System (iRODS - http://irods.diceresearch.org), provides interoperability mechanisms for accessing storage systems, authentication systems, messaging systems, information catalogs, networks, and policy engines from a wide variety of clients. The interoperability mechanisms function as brokers, translating actions requested by clients to the protocol required by a specific technology. The iRODS data grid is used to enable collaborative research within hydrology, seismology, earth science, climate, oceanography, plant biology, astronomy, physics, and genomics disciplines. Although each domain has unique resources, data formats, semantics, and protocols, the iRODS system provides a generic framework that is capable of managing collaborative research initiatives that span multiple disciplines. Each interoperability mechanism (broker) is linked to a name space that enables unified access across the heterogeneous systems. The collaboration environment provides not only support for brokers, but also support for virtualization of name spaces for users, files, collections, storage systems, metadata, and policies. The broker enables access to data or information in a remote system using the appropriate protocol, while the collaboration environment provides a uniform naming convention for accessing and manipulating each object. Within the NSF DataNet Federation Consortium project (http://www.datafed.org), three basic types of interoperability mechanisms have been identified and applied: 1) drivers for managing manipulation at the remote resource (such as data subsetting), 2) micro-services that execute the protocol required by the remote resource, and 3) policies for controlling the execution. For example, drivers have been written for manipulating NetCDF and HDF formatted files within THREDDS servers. Micro-services have been written that manage interactions with the CUAHSI data repository, the DataONE information catalog, and the GeoBrain broker. Policies have been written that manage transfer of messages between an iRODS message queue and the Advanced Message Queuing Protocol. Examples of these brokering mechanisms will be presented. The DFC collaboration environment serves as the intermediary between community resources and compute grids, enabling reproducible data-driven research. It is possible to create an analysis workflow that retrieves data subsets from a remote server, assemble the required input files, automate the execution of the workflow, automatically track the provenance of the workflow, and share the input files, workflow, and output files. A collaborator can re-execute a shared workflow, compare results, change input files, and re-execute an analysis.

SYRMEP Tomo Project: a graphical user interface for customizing CT reconstruction workflows.

PubMed

Brun, Francesco; Massimi, Lorenzo; Fratini, Michela; Dreossi, Diego; Billé, Fulvio; Accardo, Agostino; Pugliese, Roberto; Cedola, Alessia

2017-01-01

When considering the acquisition of experimental synchrotron radiation (SR) X-ray CT data, the reconstruction workflow cannot be limited to the essential computational steps of flat fielding and filtered back projection (FBP). More refined image processing is often required, usually to compensate artifacts and enhance the quality of the reconstructed images. In principle, it would be desirable to optimize the reconstruction workflow at the facility during the experiment (beamtime). However, several practical factors affect the image reconstruction part of the experiment and users are likely to conclude the beamtime with sub-optimal reconstructed images. Through an example of application, this article presents SYRMEP Tomo Project (STP), an open-source software tool conceived to let users design custom CT reconstruction workflows. STP has been designed for post-beamtime (off-line use) and for a new reconstruction of past archived data at user's home institution where simple computing resources are available. Releases of the software can be downloaded at the Elettra Scientific Computing group GitHub repository https://github.com/ElettraSciComp/STP-Gui.

Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME

PubMed Central

Berthold, Michael R.; Hedrick, Michael P.; Gilson, Michael K.

2015-01-01

Today’s large, public databases of protein–small molecule interaction data are creating important new opportunities for data mining and integration. At the same time, new graphical user interface-based workflow tools offer facile alternatives to custom scripting for informatics and data analysis. Here, we illustrate how the large protein-ligand database BindingDB may be incorporated into KNIME workflows as a step toward the integration of pharmacological data with broader biomolecular analyses. Thus, we describe a collection of KNIME workflows that access BindingDB data via RESTful webservices and, for more intensive queries, via a local distillation of the full BindingDB dataset. We focus in particular on the KNIME implementation of knowledge-based tools to generate informed hypotheses regarding protein targets of bioactive compounds, based on notions of chemical similarity. A number of variants of this basic approach are tested for seven existing drugs with relatively ill-defined therapeutic targets, leading to replication of some previously confirmed results and discovery of new, high-quality hits. Implications for future development are discussed. Database URL: www.bindingdb.org PMID:26384374

Nipype: a flexible, lightweight and extensible neuroimaging data processing framework in python.

PubMed

Gorgolewski, Krzysztof; Burns, Christopher D; Madison, Cindee; Clark, Dav; Halchenko, Yaroslav O; Waskom, Michael L; Ghosh, Satrajit S

2011-01-01

Current neuroimaging software offer users an incredible opportunity to analyze their data in different ways, with different underlying assumptions. Several sophisticated software packages (e.g., AFNI, BrainVoyager, FSL, FreeSurfer, Nipy, R, SPM) are used to process and analyze large and often diverse (highly multi-dimensional) data. However, this heterogeneous collection of specialized applications creates several issues that hinder replicable, efficient, and optimal use of neuroimaging analysis approaches: (1) No uniform access to neuroimaging analysis software and usage information; (2) No framework for comparative algorithm development and dissemination; (3) Personnel turnover in laboratories often limits methodological continuity and training new personnel takes time; (4) Neuroimaging software packages do not address computational efficiency; and (5) Methods sections in journal articles are inadequate for reproducing results. To address these issues, we present Nipype (Neuroimaging in Python: Pipelines and Interfaces; http://nipy.org/nipype), an open-source, community-developed, software package, and scriptable library. Nipype solves the issues by providing Interfaces to existing neuroimaging software with uniform usage semantics and by facilitating interaction between these packages using Workflows. Nipype provides an environment that encourages interactive exploration of algorithms, eases the design of Workflows within and between packages, allows rapid comparative development of algorithms and reduces the learning curve necessary to use different packages. Nipype supports both local and remote execution on multi-core machines and clusters, without additional scripting. Nipype is Berkeley Software Distribution licensed, allowing anyone unrestricted usage. An open, community-driven development philosophy allows the software to quickly adapt and address the varied needs of the evolving neuroimaging community, especially in the context of increasing demand for reproducible research.

Nipype: A Flexible, Lightweight and Extensible Neuroimaging Data Processing Framework in Python

PubMed Central

Gorgolewski, Krzysztof; Burns, Christopher D.; Madison, Cindee; Clark, Dav; Halchenko, Yaroslav O.; Waskom, Michael L.; Ghosh, Satrajit S.

2011-01-01

Current neuroimaging software offer users an incredible opportunity to analyze their data in different ways, with different underlying assumptions. Several sophisticated software packages (e.g., AFNI, BrainVoyager, FSL, FreeSurfer, Nipy, R, SPM) are used to process and analyze large and often diverse (highly multi-dimensional) data. However, this heterogeneous collection of specialized applications creates several issues that hinder replicable, efficient, and optimal use of neuroimaging analysis approaches: (1) No uniform access to neuroimaging analysis software and usage information; (2) No framework for comparative algorithm development and dissemination; (3) Personnel turnover in laboratories often limits methodological continuity and training new personnel takes time; (4) Neuroimaging software packages do not address computational efficiency; and (5) Methods sections in journal articles are inadequate for reproducing results. To address these issues, we present Nipype (Neuroimaging in Python: Pipelines and Interfaces; http://nipy.org/nipype), an open-source, community-developed, software package, and scriptable library. Nipype solves the issues by providing Interfaces to existing neuroimaging software with uniform usage semantics and by facilitating interaction between these packages using Workflows. Nipype provides an environment that encourages interactive exploration of algorithms, eases the design of Workflows within and between packages, allows rapid comparative development of algorithms and reduces the learning curve necessary to use different packages. Nipype supports both local and remote execution on multi-core machines and clusters, without additional scripting. Nipype is Berkeley Software Distribution licensed, allowing anyone unrestricted usage. An open, community-driven development philosophy allows the software to quickly adapt and address the varied needs of the evolving neuroimaging community, especially in the context of increasing demand for reproducible research. PMID:21897815

An automated, open-source (NASA Ames Stereo Pipeline) workflow for mass production of high-resolution DEMs from commercial stereo satellite imagery: Application to mountain glacies in the contiguous US

NASA Astrophysics Data System (ADS)

Shean, D. E.; Arendt, A. A.; Whorton, E.; Riedel, J. L.; O'Neel, S.; Fountain, A. G.; Joughin, I. R.

2016-12-01

We adapted the open source NASA Ames Stereo Pipeline (ASP) to generate digital elevation models (DEMs) and orthoimages from very-high-resolution (VHR) commercial imagery of the Earth. These modifications include support for rigorous and rational polynomial coefficient (RPC) sensor models, sensor geometry correction, bundle adjustment, point cloud co-registration, and significant improvements to the ASP code base. We outline an automated processing workflow for 0.5 m GSD DigitalGlobe WorldView-1/2/3 and GeoEye-1 along-track and cross-track stereo image data. Output DEM products are posted at 2, 8, and 32 m with direct geolocation accuracy of <5.0 m CE90/LE90. An automated iterative closest-point (ICP) co-registration tool reduces absolute vertical and horizontal error to <0.5­ m where appropriate ground-control data are available, with observed standard deviation of 0.1-0.5 m for overlapping, co-registered DEMs (n=14,17). While ASP can be used to process individual stereo pairs on a local workstation, the methods presented here were developed for large-scale batch processing in a high-performance computing environment. We have leveraged these resources to produce dense time series and regional mosaics for the Earth's ice sheets. We are now processing and analyzing all available 2008-2016 commercial stereo DEMs over glaciers and perennial snowfields in the contiguous US. We are using these records to study long-term, interannual, and seasonal volume change and glacier mass balance. This analysis will provide a new assessment of regional climate change, and will offer basin-scale analyses of snowpack evolution and snow/ice melt runoff for water resource applications.

3D workflow for HDR image capture of projection systems and objects for CAVE virtual environments authoring with wireless touch-sensitive devices

NASA Astrophysics Data System (ADS)

Prusten, Mark J.; McIntyre, Michelle; Landis, Marvin

2006-02-01

A 3D workflow pipeline is presented for High Dynamic Range (HDR) image capture of projected scenes or objects for presentation in CAVE virtual environments. The methods of HDR digital photography of environments vs. objects are reviewed. Samples of both types of virtual authoring being the actual CAVE environment and a sculpture are shown. A series of software tools are incorporated into a pipeline called CAVEPIPE, allowing for high-resolution objects and scenes to be composited together in natural illumination environments [1] and presented in our CAVE virtual reality environment. We also present a way to enhance the user interface for CAVE environments. The traditional methods of controlling the navigation through virtual environments include: glove, HUD's and 3D mouse devices. By integrating a wireless network that includes both WiFi (IEEE 802.11b/g) and Bluetooth (IEEE 802.15.1) protocols the non-graphical input control device can be eliminated. Therefore wireless devices can be added that would include: PDA's, Smart Phones, TabletPC's, Portable Gaming consoles, and PocketPC's.

Describing and Modeling Workflow and Information Flow in Chronic Disease Care

PubMed Central

Unertl, Kim M.; Weinger, Matthew B.; Johnson, Kevin B.; Lorenzi, Nancy M.

2009-01-01

Objectives The goal of the study was to develop an in-depth understanding of work practices, workflow, and information flow in chronic disease care, to facilitate development of context-appropriate informatics tools. Design The study was conducted over a 10-month period in three ambulatory clinics providing chronic disease care. The authors iteratively collected data using direct observation and semi-structured interviews. Measurements The authors observed all aspects of care in three different chronic disease clinics for over 150 hours, including 157 patient-provider interactions. Observation focused on interactions among people, processes, and technology. Observation data were analyzed through an open coding approach. The authors then developed models of workflow and information flow using Hierarchical Task Analysis and Soft Systems Methodology. The authors also conducted nine semi-structured interviews to confirm and refine the models. Results The study had three primary outcomes: models of workflow for each clinic, models of information flow for each clinic, and an in-depth description of work practices and the role of health information technology (HIT) in the clinics. The authors identified gaps between the existing HIT functionality and the needs of chronic disease providers. Conclusions In response to the analysis of workflow and information flow, the authors developed ten guidelines for design of HIT to support chronic disease care, including recommendations to pursue modular approaches to design that would support disease-specific needs. The study demonstrates the importance of evaluating workflow and information flow in HIT design and implementation. PMID:19717802

SoS Notebook: An Interactive Multi-Language Data Analysis Environment.

PubMed

Peng, Bo; Wang, Gao; Ma, Jun; Leong, Man Chong; Wakefield, Chris; Melott, James; Chiu, Yulun; Du, Di; Weinstein, John N

2018-05-22

Complex bioinformatic data analysis workflows involving multiple scripts in different languages can be difficult to consolidate, share, and reproduce. An environment that streamlines the entire processes of data collection, analysis, visualization and reporting of such multi-language analyses is currently lacking. We developed Script of Scripts (SoS) Notebook, a web-based notebook environment that allows the use of multiple scripting language in a single notebook, with data flowing freely within and across languages. SoS Notebook enables researchers to perform sophisticated bioinformatic analysis using the most suitable tools for different parts of the workflow, without the limitations of a particular language or complications of cross-language communications. SoS Notebook is hosted at http://vatlab.github.io/SoS/ and is distributed under a BSD license. bpeng@mdanderson.org.

Teach-Discover-Treat (TDT): Collaborative Computational Drug Discovery for Neglected Diseases

PubMed Central

Jansen, Johanna M.; Cornell, Wendy; Tseng, Y. Jane; Amaro, Rommie E.

2012-01-01

Teach – Discover – Treat (TDT) is an initiative to promote the development and sharing of computational tools solicited through a competition with the aim to impact education and collaborative drug discovery for neglected diseases. Collaboration, multidisciplinary integration, and innovation are essential for successful drug discovery. This requires a workforce that is trained in state-of-the-art workflows and equipped with the ability to collaborate on platforms that are accessible and free. The TDT competition solicits high quality computational workflows for neglected disease targets, using freely available, open access tools. PMID:23085175

VisTrails SAHM: visualization and workflow management for species habitat modeling

USGS Publications Warehouse

Morisette, Jeffrey T.; Jarnevich, Catherine S.; Holcombe, Tracy R.; Talbert, Colin B.; Ignizio, Drew A.; Talbert, Marian; Silva, Claudio; Koop, David; Swanson, Alan; Young, Nicholas E.

2013-01-01

The Software for Assisted Habitat Modeling (SAHM) has been created to both expedite habitat modeling and help maintain a record of the various input data, pre- and post-processing steps and modeling options incorporated in the construction of a species distribution model through the established workflow management and visualization VisTrails software. This paper provides an overview of the VisTrails:SAHM software including a link to the open source code, a table detailing the current SAHM modules, and a simple example modeling an invasive weed species in Rocky Mountain National Park, USA.

Towards seamless workflows in agile data science

NASA Astrophysics Data System (ADS)

Klump, J. F.; Robertson, J.

2017-12-01

Agile workflows are a response to projects with requirements that may change over time. They prioritise rapid and flexible responses to change, preferring to adapt to changes in requirements rather than predict them before a project starts. This suits the needs of research very well because research is inherently agile in its methodology. The adoption of agile methods has made collaborative data analysis much easier in a research environment fragmented across institutional data stores, HPC, personal and lab computers and more recently cloud environments. Agile workflows use tools that share a common worldview: in an agile environment, there may be more that one valid version of data, code or environment in play at any given time. All of these versions need references and identifiers. For example, a team of developers following the git-flow conventions (github.com/nvie/gitflow) may have several active branches, one for each strand of development. These workflows allow rapid and parallel iteration while maintaining identifiers pointing to individual snapshots of data and code and allowing rapid switching between strands. In contrast, the current focus of versioning in research data management is geared towards managing data for reproducibility and long-term preservation of the record of science. While both are important goals in the persistent curation domain of the institutional research data infrastructure, current tools emphasise planning over adaptation and can introduce unwanted rigidity by insisting on a single valid version or point of truth. In the collaborative curation domain of a research project, things are more fluid. However, there is no equivalent to the "versioning iso-surface" of the git protocol for the management and versioning of research data. At CSIRO we are developing concepts and tools for the agile management of software code and research data for virtual research environments, based on our experiences of actual data analytics projects in the geosciences. We use code management that allows researchers to interact with the code through tools like Jupyter Notebooks while data are held in an object store. Our aim is an architecture allowing seamless integration of code development, data management, and data processing in virtual research environments.

A workflow for the 3D visualization of meteorological data

NASA Astrophysics Data System (ADS)

Helbig, Carolin; Rink, Karsten

2014-05-01

In the future, climate change will strongly influence our environment and living conditions. To predict possible changes, climate models that include basic and process conditions have been developed and big data sets are produced as a result of simulations. The combination of various variables of climate models with spatial data from different sources helps to identify correlations and to study key processes. For our case study we use results of the weather research and forecasting (WRF) model of two regions at different scales that include various landscapes in Northern Central Europe and Baden-Württemberg. We visualize these simulation results in combination with observation data and geographic data, such as river networks, to evaluate processes and analyze if the model represents the atmospheric system sufficiently. For this purpose, a continuous workflow that leads from the integration of heterogeneous raw data to visualization using open source software (e.g. OpenGeoSys Data Explorer, ParaView) is developed. These visualizations can be displayed on a desktop computer or in an interactive virtual reality environment. We established a concept that includes recommended 3D representations and a color scheme for the variables of the data based on existing guidelines and established traditions in the specific domain. To examine changes over time in observation and simulation data, we added the temporal dimension to the visualization. In a first step of the analysis, the visualizations are used to get an overview of the data and detect areas of interest such as regions of convection or wind turbulences. Then, subsets of data sets are extracted and the included variables can be examined in detail. An evaluation by experts from the domains of visualization and atmospheric sciences establish if they are self-explanatory and clearly arranged. These easy-to-understand visualizations of complex data sets are the basis for scientific communication. In addition, they have become an essential medium for the evaluation and verification of models. Particularly in interdisciplinary research projects, they support the scientists in discussions and help to set a general level of knowledge.

BioPartsDB: a synthetic biology workflow web-application for education and research.

PubMed

Stracquadanio, Giovanni; Yang, Kun; Boeke, Jef D; Bader, Joel S

2016-11-15

Synthetic biology has become a widely used technology, and expanding applications in research, education and industry require progress tracking for team-based DNA synthesis projects. Although some vendors are beginning to supply multi-kilobase sequence-verified constructs, synthesis workflows starting with short oligos remain important for cost savings and pedagogical benefit. We developed BioPartsDB as an open source, extendable workflow management system for synthetic biology projects with entry points for oligos and larger DNA constructs and ending with sequence-verified clones. BioPartsDB is released under the MIT license and available for download at https://github.com/baderzone/biopartsdb Additional documentation and video tutorials are available at https://github.com/baderzone/biopartsdb/wiki An Amazon Web Services image is available from the AWS Market Place (ami-a01d07c8). joel.bader@jhu.edu. © The Author 2016. Published by Oxford University Press.

Using AI and Semantic Web Technologies to attack Process Complexity in Open Systems

NASA Astrophysics Data System (ADS)

Thompson, Simon; Giles, Nick; Li, Yang; Gharib, Hamid; Nguyen, Thuc Duong

Recently many vendors and groups have advocated using BPEL and WS-BPEL as a workflow language to encapsulate business logic. While encapsulating workflow and process logic in one place is a sensible architectural decision the implementation of complex workflows suffers from the same problems that made managing and maintaining hierarchical procedural programs difficult. BPEL lacks constructs for logical modularity such as the requirements construct from the STL [12] or the ability to adapt constructs like pure abstract classes for the same purpose. We describe a system that uses semantic web and agent concepts to implement an abstraction layer for BPEL based on the notion of Goals and service typing. AI planning was used to enable process engineers to create and validate systems that used services and goals as first class concepts and compiled processes at run time for execution.

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lynch, Vickie E.; Borreguero, Jose M.; Bhowmik, Debsindhu

Graphical abstract: - Highlights: • An automated workflow to optimize force-field parameters. • Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA. • The mechanism relies on molecular dynamics simulation and neutron scattering experimental data. • The workflow can be generalized to any other experimental and simulation techniques. - Abstract: Large-scale simulations and data analysis are often required to explain neutron scattering experiments to establish a connection between the fundamental physics at the nanoscale and data probed by neutrons. However, to perform simulations at experimental conditions it is critical to use correct force-field (FF) parametersmore » which are unfortunately not available for most complex experimental systems. In this work, we have developed a workflow optimization technique to provide optimized FF parameters by comparing molecular dynamics (MD) to neutron scattering data. We describe the workflow in detail by using an example system consisting of tRNA and hydrophilic nanodiamonds in a deuterated water (D{sub 2}O) environment. Quasi-elastic neutron scattering (QENS) data show a faster motion of the tRNA in the presence of nanodiamond than without the ND. To compare the QENS and MD results quantitatively, a proper choice of FF parameters is necessary. We use an efficient workflow to optimize the FF parameters between the hydrophilic nanodiamond and water by comparing to the QENS data. Our results show that we can obtain accurate FF parameters by using this technique. The workflow can be generalized to other types of neutron data for FF optimization, such as vibrational spectroscopy and spin echo.« less

Decaf: Decoupled Dataflows for In Situ High-Performance Workflows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dreher, M.; Peterka, T.

Decaf is a dataflow system for the parallel communication of coupled tasks in an HPC workflow. The dataflow can perform arbitrary data transformations ranging from simply forwarding data to complex data redistribution. Decaf does this by allowing the user to allocate resources and execute custom code in the dataflow. All communication through the dataflow is efficient parallel message passing over MPI. The runtime for calling tasks is entirely message-driven; Decaf executes a task when all messages for the task have been received. Such a messagedriven runtime allows cyclic task dependencies in the workflow graph, for example, to enact computational steeringmore » based on the result of downstream tasks. Decaf includes a simple Python API for describing the workflow graph. This allows Decaf to stand alone as a complete workflow system, but Decaf can also be used as the dataflow layer by one or more other workflow systems to form a heterogeneous task-based computing environment. In one experiment, we couple a molecular dynamics code with a visualization tool using the FlowVR and Damaris workflow systems and Decaf for the dataflow. In another experiment, we test the coupling of a cosmology code with Voronoi tessellation and density estimation codes using MPI for the simulation, the DIY programming model for the two analysis codes, and Decaf for the dataflow. Such workflows consisting of heterogeneous software infrastructures exist because components are developed separately with different programming models and runtimes, and this is the first time that such heterogeneous coupling of diverse components was demonstrated in situ on HPC systems.« less

OC ToGo: bed site image integration into OpenClinica with mobile devices

NASA Astrophysics Data System (ADS)

Haak, Daniel; Gehlen, Johan; Jonas, Stephan; Deserno, Thomas M.

2014-03-01

Imaging and image-based measurements nowadays play an essential role in controlled clinical trials, but electronic data capture (EDC) systems insufficiently support integration of captured images by mobile devices (e.g. smartphones and tablets). The web application OpenClinica has established as one of the world's leading EDC systems and is used to collect, manage and store data of clinical trials in electronic case report forms (eCRFs). In this paper, we present a mobile application for instantaneous integration of images into OpenClinica directly during examination on patient's bed site. The communication between the Android application and OpenClinica is based on the simple object access protocol (SOAP) and representational state transfer (REST) web services for metadata, and secure file transfer protocol (SFTP) for image transfer, respectively. OpenClinica's web services are used to query context information (e.g. existing studies, events and subjects) and to import data into the eCRF, as well as export of eCRF metadata and structural information. A stable image transfer is ensured and progress information (e.g. remaining time) visualized to the user. The workflow is demonstrated for a European multi-center registry, where patients with calciphylaxis disease are included. Our approach improves the EDC workflow, saves time, and reduces costs. Furthermore, data privacy is enhanced, since storage of private health data on the imaging devices becomes obsolete.

From the desktop to the grid: scalable bioinformatics via workflow conversion.

PubMed

de la Garza, Luis; Veit, Johannes; Szolek, Andras; Röttig, Marc; Aiche, Stephan; Gesing, Sandra; Reinert, Knut; Kohlbacher, Oliver

2016-03-12

Reproducibility is one of the tenets of the scientific method. Scientific experiments often comprise complex data flows, selection of adequate parameters, and analysis and visualization of intermediate and end results. Breaking down the complexity of such experiments into the joint collaboration of small, repeatable, well defined tasks, each with well defined inputs, parameters, and outputs, offers the immediate benefit of identifying bottlenecks, pinpoint sections which could benefit from parallelization, among others. Workflows rest upon the notion of splitting complex work into the joint effort of several manageable tasks. There are several engines that give users the ability to design and execute workflows. Each engine was created to address certain problems of a specific community, therefore each one has its advantages and shortcomings. Furthermore, not all features of all workflow engines are royalty-free -an aspect that could potentially drive away members of the scientific community. We have developed a set of tools that enables the scientific community to benefit from workflow interoperability. We developed a platform-free structured representation of parameters, inputs, outputs of command-line tools in so-called Common Tool Descriptor documents. We have also overcome the shortcomings and combined the features of two royalty-free workflow engines with a substantial user community: the Konstanz Information Miner, an engine which we see as a formidable workflow editor, and the Grid and User Support Environment, a web-based framework able to interact with several high-performance computing resources. We have thus created a free and highly accessible way to design workflows on a desktop computer and execute them on high-performance computing resources. Our work will not only reduce time spent on designing scientific workflows, but also make executing workflows on remote high-performance computing resources more accessible to technically inexperienced users. We strongly believe that our efforts not only decrease the turnaround time to obtain scientific results but also have a positive impact on reproducibility, thus elevating the quality of obtained scientific results.

Using the CMS threaded framework in a production environment

DOE PAGES

Jones, C. D.; Contreras, L.; Gartung, P.; ...

2015-12-23

During 2014, the CMS Offline and Computing Organization completed the necessary changes to use the CMS threaded framework in the full production environment. We will briefly discuss the design of the CMS Threaded Framework, in particular how the design affects scaling performance. We will then cover the effort involved in getting both the CMSSW application software and the workflow management system ready for using multiple threads for production. Finally, we will present metrics on the performance of the application and workflow system as well as the difficulties which were uncovered. As a result, we will end with CMS' plans formore » using the threaded framework to do production for LHC Run 2.« less

Dynamic Data Citation through Provenance - new approach for reproducible science in Geoscience Australia.

NASA Astrophysics Data System (ADS)

Bastrakova, I.; Car, N.

2017-12-01

Geoscience Australia (GA) is recognised and respected as the National Repository and steward of multiple nationally significance data collections that provides geoscience information, services and capability to the Australian Government, industry and stakeholders. Internally, this brings a challenge of managing large volume (11 PB) of diverse and highly complex data distributed through a significant number of catalogues, applications, portals, virtual laboratories, and direct downloads from multiple locations. Externally, GA is facing constant changer in the Government regulations (e.g. open data and archival laws), growing stakeholder demands for high quality and near real-time delivery of data and products, and rapid technological advances enabling dynamic data access. Traditional approach to citing static data and products cannot satisfy increasing demands for the results from scientific workflows, or items within the workflows to be open, discoverable, thrusted and reproducible. Thus, citation of data, products, codes and applications through the implementation of provenance records is being implemented. This approach involves capturing the provenance of many GA processes according to a standardised data model and storing it, as well as metadata for the elements it references, in a searchable set of systems. This provides GA with ability to cite workflows unambiguously as well as each item within each workflow, including inputs and outputs and many other registered components. Dynamic objects can therefore be referenced flexibly in relation to their generation process - a dataset's metadata indicates where to obtain its provenance from - meaning the relevant facts of its dynamism need not be crammed into a single citation object with a single set of attributes. This allows for simple citations, similar to traditional static document citations such as references in journals, to be used for complex dynamic data and other objects such as software code.

Development of an open source laboratory information management system for 2-D gel electrophoresis-based proteomics workflow

PubMed Central

Morisawa, Hiraku; Hirota, Mikako; Toda, Tosifusa

2006-01-01

Background In the post-genome era, most research scientists working in the field of proteomics are confronted with difficulties in management of large volumes of data, which they are required to keep in formats suitable for subsequent data mining. Therefore, a well-developed open source laboratory information management system (LIMS) should be available for their proteomics research studies. Results We developed an open source LIMS appropriately customized for 2-D gel electrophoresis-based proteomics workflow. The main features of its design are compactness, flexibility and connectivity to public databases. It supports the handling of data imported from mass spectrometry software and 2-D gel image analysis software. The LIMS is equipped with the same input interface for 2-D gel information as a clickable map on public 2DPAGE databases. The LIMS allows researchers to follow their own experimental procedures by reviewing the illustrations of 2-D gel maps and well layouts on the digestion plates and MS sample plates. Conclusion Our new open source LIMS is now available as a basic model for proteome informatics, and is accessible for further improvement. We hope that many research scientists working in the field of proteomics will evaluate our LIMS and suggest ways in which it can be improved. PMID:17018156

Overview of open resources to support automated structure verification and elucidation

EPA Science Inventory

Cheminformatics methods form an essential basis for providing analytical scientists with access to data, algorithms and workflows. There are an increasing number of free online databases (compound databases, spectral libraries, data repositories) and a rich collection of software...

pyNSMC: A Python Module for Null-Space Monte Carlo Uncertainty Analysis

NASA Astrophysics Data System (ADS)

White, J.; Brakefield, L. K.

2015-12-01

The null-space monte carlo technique is a non-linear uncertainty analyses technique that is well-suited to high-dimensional inverse problems. While the technique is powerful, the existing workflow for completing null-space monte carlo is cumbersome, requiring the use of multiple commandline utilities, several sets of intermediate files and even a text editor. pyNSMC is an open-source python module that automates the workflow of null-space monte carlo uncertainty analyses. The module is fully compatible with the PEST and PEST++ software suites and leverages existing functionality of pyEMU, a python framework for linear-based uncertainty analyses. pyNSMC greatly simplifies the existing workflow for null-space monte carlo by taking advantage of object oriented design facilities in python. The core of pyNSMC is the ensemble class, which draws and stores realized random vectors and also provides functionality for exporting and visualizing results. By relieving users of the tedium associated with file handling and command line utility execution, pyNSMC instead focuses the user on the important steps and assumptions of null-space monte carlo analysis. Furthermore, pyNSMC facilitates learning through flow charts and results visualization, which are available at many points in the algorithm. The ease-of-use of the pyNSMC workflow is compared to the existing workflow for null-space monte carlo for a synthetic groundwater model with hundreds of estimable parameters.

Galaxy tools and workflows for sequence analysis with applications in molecular plant pathology.

PubMed

Cock, Peter J A; Grüning, Björn A; Paszkiewicz, Konrad; Pritchard, Leighton

2013-01-01

The Galaxy Project offers the popular web browser-based platform Galaxy for running bioinformatics tools and constructing simple workflows. Here, we present a broad collection of additional Galaxy tools for large scale analysis of gene and protein sequences. The motivating research theme is the identification of specific genes of interest in a range of non-model organisms, and our central example is the identification and prediction of "effector" proteins produced by plant pathogens in order to manipulate their host plant. This functional annotation of a pathogen's predicted capacity for virulence is a key step in translating sequence data into potential applications in plant pathology. This collection includes novel tools, and widely-used third-party tools such as NCBI BLAST+ wrapped for use within Galaxy. Individual bioinformatics software tools are typically available separately as standalone packages, or in online browser-based form. The Galaxy framework enables the user to combine these and other tools to automate organism scale analyses as workflows, without demanding familiarity with command line tools and scripting. Workflows created using Galaxy can be saved and are reusable, so may be distributed within and between research groups, facilitating the construction of a set of standardised, reusable bioinformatic protocols. The Galaxy tools and workflows described in this manuscript are open source and freely available from the Galaxy Tool Shed (http://usegalaxy.org/toolshed or http://toolshed.g2.bx.psu.edu).

Cloud-Based Tools to Support High-Resolution Modeling (Invited)

NASA Astrophysics Data System (ADS)

Jones, N.; Nelson, J.; Swain, N.; Christensen, S.

2013-12-01

The majority of watershed models developed to support decision-making by water management agencies are simple, lumped-parameter models. Maturity in research codes and advances in the computational power from multi-core processors on desktop machines, commercial cloud-computing resources, and supercomputers with thousands of cores have created new opportunities for employing more accurate, high-resolution distributed models for routine use in decision support. The barriers for using such models on a more routine basis include massive amounts of spatial data that must be processed for each new scenario and lack of efficient visualization tools. In this presentation we will review a current NSF-funded project called CI-WATER that is intended to overcome many of these roadblocks associated with high-resolution modeling. We are developing a suite of tools that will make it possible to deploy customized web-based apps for running custom scenarios for high-resolution models with minimal effort. These tools are based on a software stack that includes 52 North, MapServer, PostGIS, HT Condor, CKAN, and Python. This open source stack provides a simple scripting environment for quickly configuring new custom applications for running high-resolution models as geoprocessing workflows. The HT Condor component facilitates simple access to local distributed computers or commercial cloud resources when necessary for stochastic simulations. The CKAN framework provides a powerful suite of tools for hosting such workflows in a web-based environment that includes visualization tools and storage of model simulations in a database to archival, querying, and sharing of model results. Prototype applications including land use change, snow melt, and burned area analysis will be presented. This material is based upon work supported by the National Science Foundation under Grant No. 1135482

POSIX and Object Distributed Storage Systems Performance Comparison Studies With Real-Life Scenarios in an Experimental Data Taking Context Leveraging OpenStack Swift & Ceph

NASA Astrophysics Data System (ADS)

Poat, M. D.; Lauret, J.; Betts, W.

2015-12-01

The STAR online computing infrastructure has become an intensive dynamic system used for first-hand data collection and analysis resulting in a dense collection of data output. As we have transitioned to our current state, inefficient, limited storage systems have become an impediment to fast feedback to online shift crews. Motivation for a centrally accessible, scalable and redundant distributed storage system had become a necessity in this environment. OpenStack Swift Object Storage and Ceph Object Storage are two eye-opening technologies as community use and development have led to success elsewhere. In this contribution, OpenStack Swift and Ceph have been put to the test with single and parallel I/O tests, emulating real world scenarios for data processing and workflows. The Ceph file system storage, offering a POSIX compliant file system mounted similarly to an NFS share was of particular interest as it aligned with our requirements and was retained as our solution. I/O performance tests were run against the Ceph POSIX file system and have presented surprising results indicating true potential for fast I/O and reliability. STAR'S online compute farm historical use has been for job submission and first hand data analysis. The goal of reusing the online compute farm to maintain a storage cluster and job submission will be an efficient use of the current infrastructure.

Dispel4py: An Open-Source Python library for Data-Intensive Seismology

NASA Astrophysics Data System (ADS)

Filgueira, Rosa; Krause, Amrey; Spinuso, Alessandro; Klampanos, Iraklis; Danecek, Peter; Atkinson, Malcolm

2015-04-01

Scientific workflows are a necessary tool for many scientific communities as they enable easy composition and execution of applications on computing resources while scientists can focus on their research without being distracted by the computation management. Nowadays, scientific communities (e.g. Seismology) have access to a large variety of computing resources and their computational problems are best addressed using parallel computing technology. However, successful use of these technologies requires a lot of additional machinery whose use is not straightforward for non-experts: different parallel frameworks (MPI, Storm, multiprocessing, etc.) must be used depending on the computing resources (local machines, grids, clouds, clusters) where applications are run. This implies that for achieving the best applications' performance, users usually have to change their codes depending on the features of the platform selected for running them. This work presents dispel4py, a new open-source Python library for describing abstract stream-based workflows for distributed data-intensive applications. Special care has been taken to provide dispel4py with the ability to map abstract workflows to different platforms dynamically at run-time. Currently dispel4py has four mappings: Apache Storm, MPI, multi-threading and sequential. The main goal of dispel4py is to provide an easy-to-use tool to develop and test workflows in local resources by using the sequential mode with a small dataset. Later, once a workflow is ready for long runs, it can be automatically executed on different parallel resources. dispel4py takes care of the underlying mappings by performing an efficient parallelisation. Processing Elements (PE) represent the basic computational activities of any dispel4Py workflow, which can be a seismologic algorithm, or a data transformation process. For creating a dispel4py workflow, users only have to write very few lines of code to describe their PEs and how they are connected by using Python, which is widely supported on many platforms and is popular in many scientific domains, such as in geosciences. Once, a dispel4py workflow is written, a user only has to select which mapping they would like to use, and everything else (parallelisation, distribution of data) is carried on by dispel4py without any cost to the user. Among all dispel4py features we would like to highlight the following: * The PEs are connected by streams and not by writing to and reading from intermediate files, avoiding many IO operations. * The PEs can be stored into a registry. Therefore, different users can recombine PEs in many different workflows. * dispel4py has been enriched with a provenance mechanism to support runtime provenance analysis. We have adopted the W3C-PROV data model, which is accessible via a prototypal browser-based user interface and a web API. It supports the users with the visualisation of graphical products and offers combined operations to access and download the data, which may be selectively stored at runtime, into dedicated data archives. dispel4py has been already used by seismologists in the VERCE project to develop different seismic workflows. One of them is the Seismic Ambient Noise Cross-Correlation workflow, which preprocesses and cross-correlates traces from several stations. First, this workflow was tested on a local machine by using a small number of stations as input data. Later, it was executed on different parallel platforms (SuperMUC cluster, and Terracorrelator machine), automatically scaling up by using MPI and multiprocessing mappings and up to 1000 stations as input data. The results show that the dispel4py achieves scalable performance in both mappings tested on different parallel platforms.

PATHA: Performance Analysis Tool for HPC Applications

DOE PAGES

Yoo, Wucherl; Koo, Michelle; Cao, Yi; ...

2016-02-18

Large science projects rely on complex workflows to analyze terabytes or petabytes of data. These jobs are often running over thousands of CPU cores and simultaneously performing data accesses, data movements, and computation. It is difficult to identify bottlenecks or to debug the performance issues in these large workflows. In order to address these challenges, we have developed Performance Analysis Tool for HPC Applications (PATHA) using the state-of-art open source big data processing tools. Our framework can ingest system logs to extract key performance measures, and apply the most sophisticated statistical tools and data mining methods on the performance data.more » Furthermore, it utilizes an efficient data processing engine to allow users to interactively analyze a large amount of different types of logs and measurements. To illustrate the functionality of PATHA, we conduct a case study on the workflows from an astronomy project known as the Palomar Transient Factory (PTF). This study processed 1.6 TB of system logs collected on the NERSC supercomputer Edison. Using PATHA, we were able to identify performance bottlenecks, which reside in three tasks of PTF workflow with the dependency on the density of celestial objects.« less

Oqtans: the RNA-seq workbench in the cloud for complete and reproducible quantitative transcriptome analysis.

PubMed

Sreedharan, Vipin T; Schultheiss, Sebastian J; Jean, Géraldine; Kahles, André; Bohnert, Regina; Drewe, Philipp; Mudrakarta, Pramod; Görnitz, Nico; Zeller, Georg; Rätsch, Gunnar

2014-05-01

We present Oqtans, an open-source workbench for quantitative transcriptome analysis, that is integrated in Galaxy. Its distinguishing features include customizable computational workflows and a modular pipeline architecture that facilitates comparative assessment of tool and data quality. Oqtans integrates an assortment of machine learning-powered tools into Galaxy, which show superior or equal performance to state-of-the-art tools. Implemented tools comprise a complete transcriptome analysis workflow: short-read alignment, transcript identification/quantification and differential expression analysis. Oqtans and Galaxy facilitate persistent storage, data exchange and documentation of intermediate results and analysis workflows. We illustrate how Oqtans aids the interpretation of data from different experiments in easy to understand use cases. Users can easily create their own workflows and extend Oqtans by integrating specific tools. Oqtans is available as (i) a cloud machine image with a demo instance at cloud.oqtans.org, (ii) a public Galaxy instance at galaxy.cbio.mskcc.org, (iii) a git repository containing all installed software (oqtans.org/git); most of which is also available from (iv) the Galaxy Toolshed and (v) a share string to use along with Galaxy CloudMan.

Data management routines for reproducible research using the G-Node Python Client library

PubMed Central

Sobolev, Andrey; Stoewer, Adrian; Pereira, Michael; Kellner, Christian J.; Garbers, Christian; Rautenberg, Philipp L.; Wachtler, Thomas

2014-01-01

Structured, efficient, and secure storage of experimental data and associated meta-information constitutes one of the most pressing technical challenges in modern neuroscience, and does so particularly in electrophysiology. The German INCF Node aims to provide open-source solutions for this domain that support the scientific data management and analysis workflow, and thus facilitate future data access and reproducible research. G-Node provides a data management system, accessible through an application interface, that is based on a combination of standardized data representation and flexible data annotation to account for the variety of experimental paradigms in electrophysiology. The G-Node Python Library exposes these services to the Python environment, enabling researchers to organize and access their experimental data using their familiar tools while gaining the advantages that a centralized storage entails. The library provides powerful query features, including data slicing and selection by metadata, as well as fine-grained permission control for collaboration and data sharing. Here we demonstrate key actions in working with experimental neuroscience data, such as building a metadata structure, organizing recorded data in datasets, annotating data, or selecting data regions of interest, that can be automated to large degree using the library. Compliant with existing de-facto standards, the G-Node Python Library is compatible with many Python tools in the field of neurophysiology and thus enables seamless integration of data organization into the scientific data workflow. PMID:24634654

Data management routines for reproducible research using the G-Node Python Client library.

PubMed

Sobolev, Andrey; Stoewer, Adrian; Pereira, Michael; Kellner, Christian J; Garbers, Christian; Rautenberg, Philipp L; Wachtler, Thomas

2014-01-01

Structured, efficient, and secure storage of experimental data and associated meta-information constitutes one of the most pressing technical challenges in modern neuroscience, and does so particularly in electrophysiology. The German INCF Node aims to provide open-source solutions for this domain that support the scientific data management and analysis workflow, and thus facilitate future data access and reproducible research. G-Node provides a data management system, accessible through an application interface, that is based on a combination of standardized data representation and flexible data annotation to account for the variety of experimental paradigms in electrophysiology. The G-Node Python Library exposes these services to the Python environment, enabling researchers to organize and access their experimental data using their familiar tools while gaining the advantages that a centralized storage entails. The library provides powerful query features, including data slicing and selection by metadata, as well as fine-grained permission control for collaboration and data sharing. Here we demonstrate key actions in working with experimental neuroscience data, such as building a metadata structure, organizing recorded data in datasets, annotating data, or selecting data regions of interest, that can be automated to large degree using the library. Compliant with existing de-facto standards, the G-Node Python Library is compatible with many Python tools in the field of neurophysiology and thus enables seamless integration of data organization into the scientific data workflow.

An Update on Improvements to NiCE Support for PROTEUS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bennett, Andrew; McCaskey, Alexander J.; Billings, Jay Jay

2015-09-01

The Department of Energy Office of Nuclear Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has supported the development of the NEAMS Integrated Computational Environment (NiCE), a modeling and simulation workflow environment that provides services and plugins to facilitate tasks such as code execution, model input construction, visualization, and data analysis. This report details the development of workflows for the reactor core neutronics application, PROTEUS. This advanced neutronics application (primarily developed at Argonne National Laboratory) aims to improve nuclear reactor design and analysis by providing an extensible and massively parallel, finite-element solver for current and advanced reactor fuel neutronicsmore » modeling. The integration of PROTEUS-specific tools into NiCE is intended to make the advanced capabilities that PROTEUS provides more accessible to the nuclear energy research and development community. This report will detail the work done to improve existing PROTEUS workflow support in NiCE. We will demonstrate and discuss these improvements, including the development of flexible IO services, an improved interface for input generation, and the addition of advanced Fortran development tools natively in the platform.« less

An integrated workflow for analysis of ChIP-chip data.

PubMed

Weigelt, Karin; Moehle, Christoph; Stempfl, Thomas; Weber, Bernhard; Langmann, Thomas

2008-08-01

Although ChIP-chip is a powerful tool for genome-wide discovery of transcription factor target genes, the steps involving raw data analysis, identification of promoters, and correlation with binding sites are still laborious processes. Therefore, we report an integrated workflow for the analysis of promoter tiling arrays with the Genomatix ChipInspector system. We compare this tool with open-source software packages to identify PU.1 regulated genes in mouse macrophages. Our results suggest that ChipInspector data analysis, comparative genomics for binding site prediction, and pathway/network modeling significantly facilitate and enhance whole-genome promoter profiling to reveal in vivo sites of transcription factor-DNA interactions.

Barriers to effective, safe communication and workflow between nurses and non-consultant hospital doctors during out-of-hours.

PubMed

Brady, Anne-Marie; Byrne, Gobnait; Quirke, Mary Brigid; Lynch, Aine; Ennis, Shauna; Bhangu, Jaspreet; Prendergast, Meabh

2017-11-01

This study aimed to evaluate the nature and type of communication and workflow arrangements between nurses and doctors out-of-hours (OOH). Effective communication and workflow arrangements between nurses and doctors are essential to minimize risk in hospital settings, particularly in the out-of-hour's period. Timely patient flow is a priority for all healthcare organizations and the quality of communication and workflow arrangements influences patient safety. Qualitative descriptive design and data collection methods included focus groups and individual interviews. A 500 bed tertiary referral acute hospital in Ireland. Junior and senior Non-Consultant Hospital Doctors, staff nurses and nurse managers. Both nurses and doctors acknowledged the importance of good interdisciplinary communication and collaborative working, in sustaining effective workflow and enabling a supportive working environment and patient safety. Indeed, issues of safety and missed care OOH were found to be primarily due to difficulties of communication and workflow. Medical workflow OOH is often dependent on cues and communication to/from nursing. However, communication systems and, in particular the bleep system, considered central to the process of communication between doctors and nurses OOH, can contribute to workflow challenges and increased staff stress. It was reported as commonplace for routine work, that should be completed during normal hours, to fall into OOH when resources were most limited, further compounding risk to patient safety. Enhancement of communication strategies between nurses and doctors has the potential to remove barriers to effective decision-making and patient flow. © The Author 2017. Published by Oxford University Press in association with the International Society for Quality in Health Care. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com

Process improvement for the safe delivery of multidisciplinary-executed treatments-A case in Y-90 microspheres therapy.

PubMed

Cai, Bin; Altman, Michael B; Garcia-Ramirez, Jose; LaBrash, Jason; Goddu, S Murty; Mutic, Sasa; Parikh, Parag J; Olsen, Jeffrey R; Saad, Nael; Zoberi, Jacqueline E

To develop a safe and robust workflow for yttrium-90 (Y-90) radioembolization procedures in a multidisciplinary team environment. A generalized Define-Measure-Analyze-Improve-Control (DMAIC)-based approach to process improvement was applied to a Y-90 radioembolization workflow. In the first DMAIC cycle, events with the Y-90 workflow were defined and analyzed. To improve the workflow, a web-based interactive electronic white board (EWB) system was adopted as the central communication platform and information processing hub. The EWB-based Y-90 workflow then underwent a second DMAIC cycle. Out of 245 treatments, three misses that went undetected until treatment initiation were recorded over a period of 21 months, and root-cause-analysis was performed to determine causes of each incident and opportunities for improvement. The EWB-based Y-90 process was further improved via new rules to define reliable sources of information as inputs into the planning process, as well as new check points to ensure this information was communicated correctly throughout the process flow. After implementation of the revised EWB-based Y-90 workflow, after two DMAIC-like cycles, there were zero misses out of 153 patient treatments in 1 year. The DMAIC-based approach adopted here allowed the iterative development of a robust workflow to achieve an adaptable, event-minimizing planning process despite a complex setting which requires the participation of multiple teams for Y-90 microspheres therapy. Implementation of such a workflow using the EWB or similar platform with a DMAIC-based process improvement approach could be expanded to other treatment procedures, especially those requiring multidisciplinary management. Copyright © 2016 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

MITK-OpenIGTLink for combining open-source toolkits in real-time computer-assisted interventions.

PubMed

Klemm, Martin; Kirchner, Thomas; Gröhl, Janek; Cheray, Dominique; Nolden, Marco; Seitel, Alexander; Hoppe, Harald; Maier-Hein, Lena; Franz, Alfred M

2017-03-01

Due to rapid developments in the research areas of medical imaging, medical image processing and robotics, computer-assisted interventions (CAI) are becoming an integral part of modern patient care. From a software engineering point of view, these systems are highly complex and research can benefit greatly from reusing software components. This is supported by a number of open-source toolkits for medical imaging and CAI such as the medical imaging interaction toolkit (MITK), the public software library for ultrasound imaging research (PLUS) and 3D Slicer. An independent inter-toolkit communication such as the open image-guided therapy link (OpenIGTLink) can be used to combine the advantages of these toolkits and enable an easier realization of a clinical CAI workflow. MITK-OpenIGTLink is presented as a network interface within MITK that allows easy to use, asynchronous two-way messaging between MITK and clinical devices or other toolkits. Performance and interoperability tests with MITK-OpenIGTLink were carried out considering the whole CAI workflow from data acquisition over processing to visualization. We present how MITK-OpenIGTLink can be applied in different usage scenarios. In performance tests, tracking data were transmitted with a frame rate of up to 1000 Hz and a latency of 2.81 ms. Transmission of images with typical ultrasound (US) and greyscale high-definition (HD) resolutions of [Formula: see text] and [Formula: see text] is possible at up to 512 and 128 Hz, respectively. With the integration of OpenIGTLink into MITK, this protocol is now supported by all established open-source toolkits in the field. This eases interoperability between MITK and toolkits such as PLUS or 3D Slicer and facilitates cross-toolkit research collaborations. MITK and its submodule MITK-OpenIGTLink are provided open source under a BSD-style licence ( http://mitk.org ).

Using Selection Pressure as an Asset to Develop Reusable, Adaptable Software Systems

NASA Technical Reports Server (NTRS)

Berrick, Stephen; Lynnes, Christopher

2007-01-01

The Goddard Earth Sciences Data and Information Services Center (GES DISC) at NASA has over the years developed and honed several reusable architectural components for supporting large-scale data centers with a large customer base. These include a processing system (S4PM) and an archive system (S4PA) based upon a workflow engine called the Simple Scalable Script based Science Processor (S4P) and an online data visualization and analysis system (Giovanni). These subsystems are currently reused internally in a variety of combinations to implement customized data management on behalf of instrument science teams and other science investigators. Some of these subsystems (S4P and S4PM) have also been reused by other data centers for operational science processing. Our experience has been that development and utilization of robust interoperable and reusable software systems can actually flourish in environments defined by heterogeneous commodity hardware systems the emphasis on value-added customer service and the continual goal for achieving higher cost efficiencies. The repeated internal reuse that is fostered by such an environment encourages and even forces changes to the software that make it more reusable and adaptable. Allowing and even encouraging such selective pressures to software development has been a key factor In the success of S4P and S4PM which are now available to the open source community under the NASA Open source Agreement

Open source software projects of the caBIG In Vivo Imaging Workspace Software special interest group.

PubMed

Prior, Fred W; Erickson, Bradley J; Tarbox, Lawrence

2007-11-01

The Cancer Bioinformatics Grid (caBIG) program was created by the National Cancer Institute to facilitate sharing of IT infrastructure, data, and applications among the National Cancer Institute-sponsored cancer research centers. The program was launched in February 2004 and now links more than 50 cancer centers. In April 2005, the In Vivo Imaging Workspace was added to promote the use of imaging in cancer clinical trials. At the inaugural meeting, four special interest groups (SIGs) were established. The Software SIG was charged with identifying projects that focus on open-source software for image visualization and analysis. To date, two projects have been defined by the Software SIG. The eXtensible Imaging Platform project has produced a rapid application development environment that researchers may use to create targeted workflows customized for specific research projects. The Algorithm Validation Tools project will provide a set of tools and data structures that will be used to capture measurement information and associated needed to allow a gold standard to be defined for the given database against which change analysis algorithms can be tested. Through these and future efforts, the caBIG In Vivo Imaging Workspace Software SIG endeavors to advance imaging informatics and provide new open-source software tools to advance cancer research.

Automation of lidar-based hydrologic feature extraction workflows using GIS

NASA Astrophysics Data System (ADS)

Borlongan, Noel Jerome B.; de la Cruz, Roel M.; Olfindo, Nestor T.; Perez, Anjillyn Mae C.

2016-10-01

With the advent of LiDAR technology, higher resolution datasets become available for use in different remote sensing and GIS applications. One significant application of LiDAR datasets in the Philippines is in resource features extraction. Feature extraction using LiDAR datasets require complex and repetitive workflows which can take a lot of time for researchers through manual execution and supervision. The Development of the Philippine Hydrologic Dataset for Watersheds from LiDAR Surveys (PHD), a project under the Nationwide Detailed Resources Assessment Using LiDAR (Phil-LiDAR 2) program, created a set of scripts, the PHD Toolkit, to automate its processes and workflows necessary for hydrologic features extraction specifically Streams and Drainages, Irrigation Network, and Inland Wetlands, using LiDAR Datasets. These scripts are created in Python and can be added in the ArcGIS® environment as a toolbox. The toolkit is currently being used as an aid for the researchers in hydrologic feature extraction by simplifying the workflows, eliminating human errors when providing the inputs, and providing quick and easy-to-use tools for repetitive tasks. This paper discusses the actual implementation of different workflows developed by Phil-LiDAR 2 Project 4 in Streams, Irrigation Network and Inland Wetlands extraction.

Open innovation: Towards sharing of data, models and workflows.

PubMed

Conrado, Daniela J; Karlsson, Mats O; Romero, Klaus; Sarr, Céline; Wilkins, Justin J

2017-11-15

Sharing of resources across organisations to support open innovation is an old idea, but which is being taken up by the scientific community at increasing speed, concerning public sharing in particular. The ability to address new questions or provide more precise answers to old questions through merged information is among the attractive features of sharing. Increased efficiency through reuse, and increased reliability of scientific findings through enhanced transparency, are expected outcomes from sharing. In the field of pharmacometrics, efforts to publicly share data, models and workflow have recently started. Sharing of individual-level longitudinal data for modelling requires solving legal, ethical and proprietary issues similar to many other fields, but there are also pharmacometric-specific aspects regarding data formats, exchange standards, and database properties. Several organisations (CDISC, C-Path, IMI, ISoP) are working to solve these issues and propose standards. There are also a number of initiatives aimed at collecting disease-specific databases - Alzheimer's Disease (ADNI, CAMD), malaria (WWARN), oncology (PDS), Parkinson's Disease (PPMI), tuberculosis (CPTR, TB-PACTS, ReSeqTB) - suitable for drug-disease modelling. Organized sharing of pharmacometric executable model code and associated information has in the past been sparse, but a model repository (DDMoRe Model Repository) intended for the purpose has recently been launched. In addition several other services can facilitate model sharing more generally. Pharmacometric workflows have matured over the last decades and initiatives to more fully capture those applied to analyses are ongoing. In order to maximize both the impact of pharmacometrics and the knowledge extracted from clinical data, the scientific community needs to take ownership of and create opportunities for open innovation. Copyright © 2017 Elsevier B.V. All rights reserved.

A robust scientific workflow for assessing fire danger levels using open-source software

NASA Astrophysics Data System (ADS)

Vitolo, Claudia; Di Giuseppe, Francesca; Smith, Paul

2017-04-01

Modelling forest fires is theoretically and computationally challenging because it involves the use of a wide variety of information, in large volumes and affected by high uncertainties. In-situ observations of wildfire, for instance, are highly sparse and need to be complemented by remotely sensed data measuring biomass burning to achieve homogeneous coverage at global scale. Fire models use weather reanalysis products to measure energy release and rate of spread but can only assess the potential predictability of fire danger as the actual ignition is due to human behaviour and, therefore, very unpredictable. Lastly, fire forecasting systems rely on weather forecasts to extend the advance warning but are currently calibrated using fire danger thresholds that are defined at global scale and do not take into account the spatial variability of fuel availability. As a consequence, uncertainties sharply increase cascading from the observational to the modelling stage and they might be further inflated by non-reproducible analyses. Although uncertainties in observations will only decrease with technological advances over the next decades, the other uncertainties (i.e. generated during modelling and post-processing) can already be addressed by developing transparent and reproducible analysis workflows, even more if implemented within open-source initiatives. This is because reproducible workflows aim to streamline the processing task as they present ready-made solutions to handle and manipulate complex and heterogeneous datasets. Also, opening the code to the scrutiny of other experts increases the chances to implement more robust solutions and avoids duplication of efforts. In this work we present our contribution to the forest fire modelling community: an open-source tool called "caliver" for the calibration and verification of forest fire model results. This tool is developed in the R programming language and publicly available under an open license. We will present the caliver R package, illustrate the main functionalities and show the results of our preliminary experiments calculating fire danger thresholds for various regions on Earth. We will compare these with the existing global thresholds and, lastly, demonstrate how these newly-calculated regional thresholds can lead to improved calibration of fire forecast models in an operational setting.

Software Productivity of Field Experiments Using the Mobile Agents Open Architecture with Workflow Interoperability

NASA Technical Reports Server (NTRS)

Clancey, William J.; Lowry, Michael R.; Nado, Robert Allen; Sierhuis, Maarten

2011-01-01

We analyzed a series of ten systematically developed surface exploration systems that integrated a variety of hardware and software components. Design, development, and testing data suggest that incremental buildup of an exploration system for long-duration capabilities is facilitated by an open architecture with appropriate-level APIs, specifically designed to facilitate integration of new components. This improves software productivity by reducing changes required for reconfiguring an existing system.

Understanding and Visualizing Multitasking and Task Switching Activities: A Time Motion Study to Capture Nursing Workflow

PubMed Central

Yen, Po-Yin; Kelley, Marjorie; Lopetegui, Marcelo; Rosado, Amber L.; Migliore, Elaina M.; Chipps, Esther M.; Buck, Jacalyn

2016-01-01

A fundamental understanding of multitasking within nursing workflow is important in today’s dynamic and complex healthcare environment. We conducted a time motion study to understand nursing workflow, specifically multitasking and task switching activities. We used TimeCaT, a comprehensive electronic time capture tool, to capture observational data. We established inter-observer reliability prior to data collection. We completed 56 hours of observation of 10 registered nurses. We found, on average, nurses had 124 communications and 208 hands-on tasks per 4-hour block of time. They multitasked (having communication and hands-on tasks simultaneously) 131 times, representing 39.48% of all times; the total multitasking duration ranges from 14.6 minutes to 109 minutes, 44.98 minutes (18.63%) on average. We also reviewed workflow visualization to uncover the multitasking events. Our study design and methods provide a practical and reliable approach to conducting and analyzing time motion studies from both quantitative and qualitative perspectives. PMID:28269924

Understanding and Visualizing Multitasking and Task Switching Activities: A Time Motion Study to Capture Nursing Workflow.

PubMed

Yen, Po-Yin; Kelley, Marjorie; Lopetegui, Marcelo; Rosado, Amber L; Migliore, Elaina M; Chipps, Esther M; Buck, Jacalyn

2016-01-01

A fundamental understanding of multitasking within nursing workflow is important in today's dynamic and complex healthcare environment. We conducted a time motion study to understand nursing workflow, specifically multitasking and task switching activities. We used TimeCaT, a comprehensive electronic time capture tool, to capture observational data. We established inter-observer reliability prior to data collection. We completed 56 hours of observation of 10 registered nurses. We found, on average, nurses had 124 communications and 208 hands-on tasks per 4-hour block of time. They multitasked (having communication and hands-on tasks simultaneously) 131 times, representing 39.48% of all times; the total multitasking duration ranges from 14.6 minutes to 109 minutes, 44.98 minutes (18.63%) on average. We also reviewed workflow visualization to uncover the multitasking events. Our study design and methods provide a practical and reliable approach to conducting and analyzing time motion studies from both quantitative and qualitative perspectives.

Impact of digital radiography on clinical workflow.

PubMed

May, G A; Deer, D D; Dackiewicz, D

2000-05-01

It is commonly accepted that digital radiography (DR) improves workflow and patient throughput compared with traditional film radiography or computed radiography (CR). DR eliminates the film development step and the time to acquire the image from a CR reader. In addition, the wide dynamic range of DR is such that the technologist can perform the quality-control (QC) step directly at the modality in a few seconds, rather than having to transport the newly acquired image to a centralized QC station for review. Furthermore, additional workflow efficiencies can be achieved with DR by employing tight radiology information system (RIS) integration. In the DR imaging environment, this provides for patient demographic information to be automatically downloaded from the RIS to populate the DR Digital Imaging and Communications in Medicine (DICOM) image header. To learn more about this workflow efficiency improvement, we performed a comparative study of workflow steps under three different conditions: traditional film/screen x-ray, DR without RIS integration (ie, manual entry of patient demographics), and DR with RIS integration. This study was performed at the Cleveland Clinic Foundation (Cleveland, OH) using a newly acquired amorphous silicon flat-panel DR system from Canon Medical Systems (Irvine, CA). Our data show that DR without RIS results in substantial workflow savings over traditional film/screen practice. There is an additional 30% reduction in total examination time using DR with RIS integration.

Data Integration Tool: From Permafrost Data Translation Research Tool to A Robust Research Application

NASA Astrophysics Data System (ADS)

Wilcox, H.; Schaefer, K. M.; Jafarov, E. E.; Strawhacker, C.; Pulsifer, P. L.; Thurmes, N.

2016-12-01

The United States National Science Foundation funded PermaData project led by the National Snow and Ice Data Center (NSIDC) with a team from the Global Terrestrial Network for Permafrost (GTN-P) aimed to improve permafrost data access and discovery. We developed a Data Integration Tool (DIT) to significantly speed up the time of manual processing needed to translate inconsistent, scattered historical permafrost data into files ready to ingest directly into the GTN-P. We leverage this data to support science research and policy decisions. DIT is a workflow manager that divides data preparation and analysis into a series of steps or operations called widgets. Each widget does a specific operation, such as read, multiply by a constant, sort, plot, and write data. DIT allows the user to select and order the widgets as desired to meet their specific needs. Originally it was written to capture a scientist's personal, iterative, data manipulation and quality control process of visually and programmatically iterating through inconsistent input data, examining it to find problems, adding operations to address the problems, and rerunning until the data could be translated into the GTN-P standard format. Iterative development of this tool led to a Fortran/Python hybrid then, with consideration of users, licensing, version control, packaging, and workflow, to a publically available, robust, usable application. Transitioning to Python allowed the use of open source frameworks for the workflow core and integration with a javascript graphical workflow interface. DIT is targeted to automatically handle 90% of the data processing for field scientists, modelers, and non-discipline scientists. It is available as an open source tool in GitHub packaged for a subset of Mac, Windows, and UNIX systems as a desktop application with a graphical workflow manager. DIT was used to completely translate one dataset (133 sites) that was successfully added to GTN-P, nearly translate three datasets (270 sites), and is scheduled to translate 10 more datasets ( 1000 sites) from the legacy inactive site data holdings of the Frozen Ground Data Center (FGDC). Iterative development has provided the permafrost and wider scientific community with an extendable tool designed specifically for the iterative process of translating unruly data.

Game engines and immersive displays

NASA Astrophysics Data System (ADS)

Chang, Benjamin; Destefano, Marc

2014-02-01

While virtual reality and digital games share many core technologies, the programming environments, toolkits, and workflows for developing games and VR environments are often distinct. VR toolkits designed for applications in visualization and simulation often have a different feature set or design philosophy than game engines, while popular game engines often lack support for VR hardware. Extending a game engine to support systems such as the CAVE gives developers a unified development environment and the ability to easily port projects, but involves challenges beyond just adding stereo 3D visuals. In this paper we outline the issues involved in adapting a game engine for use with an immersive display system including stereoscopy, tracking, and clustering, and present example implementation details using Unity3D. We discuss application development and workflow approaches including camera management, rendering synchronization, GUI design, and issues specific to Unity3D, and present examples of projects created for a multi-wall, clustered, stereoscopic display.

A tracking and verification system implemented in a clinical environment for partial HIPAA compliance

NASA Astrophysics Data System (ADS)

Guo, Bing; Documet, Jorge; Liu, Brent; King, Nelson; Shrestha, Rasu; Wang, Kevin; Huang, H. K.; Grant, Edward G.

2006-03-01

The paper describes the methodology for the clinical design and implementation of a Location Tracking and Verification System (LTVS) that has distinct benefits for the Imaging Department at the Healthcare Consultation Center II (HCCII), an outpatient imaging facility located on the USC Health Science Campus. A novel system for tracking and verification of patients and staff in a clinical environment using wireless and facial biometric technology to monitor and automatically identify patients and staff was developed in order to streamline patient workflow, protect against erroneous examinations and create a security zone to prevent and audit unauthorized access to patient healthcare data under the HIPAA mandate. This paper describes the system design and integration methodology based on initial clinical workflow studies within a clinical environment. An outpatient center was chosen as an initial first step for the development and implementation of this system.

Auspice: Automatic Service Planning in Cloud/Grid Environments

NASA Astrophysics Data System (ADS)

Chiu, David; Agrawal, Gagan

Recent scientific advances have fostered a mounting number of services and data sets available for utilization. These resources, though scattered across disparate locations, are often loosely coupled both semantically and operationally. This loosely coupled relationship implies the possibility of linking together operations and data sets to answer queries. This task, generally known as automatic service composition, therefore abstracts the process of complex scientific workflow planning from the user. We have been exploring a metadata-driven approach toward automatic service workflow composition, among other enabling mechanisms, in our system, Auspice: Automatic Service Planning in Cloud/Grid Environments. In this paper, we present a complete overview of our system's unique features and outlooks for future deployment as the Cloud computing paradigm becomes increasingly eminent in enabling scientific computing.

Observing System Simulation Experiment (OSSE) for the HyspIRI Spectrometer Mission

NASA Technical Reports Server (NTRS)

Turmon, Michael J.; Block, Gary L.; Green, Robert O.; Hua, Hook; Jacob, Joseph C.; Sobel, Harold R.; Springer, Paul L.; Zhang, Qingyuan

2010-01-01

The OSSE software provides an integrated end-to-end environment to simulate an Earth observing system by iteratively running a distributed modeling workflow based on the HyspIRI Mission, including atmospheric radiative transfer, surface albedo effects, detection, and retrieval for agile exploration of the mission design space. The software enables an Observing System Simulation Experiment (OSSE) and can be used for design trade space exploration of science return for proposed instruments by modeling the whole ground truth, sensing, and retrieval chain and to assess retrieval accuracy for a particular instrument and algorithm design. The OSSE in fra struc ture is extensible to future National Research Council (NRC) Decadal Survey concept missions where integrated modeling can improve the fidelity of coupled science and engineering analyses for systematic analysis and science return studies. This software has a distributed architecture that gives it a distinct advantage over other similar efforts. The workflow modeling components are typically legacy computer programs implemented in a variety of programming languages, including MATLAB, Excel, and FORTRAN. Integration of these diverse components is difficult and time-consuming. In order to hide this complexity, each modeling component is wrapped as a Web Service, and each component is able to pass analysis parameterizations, such as reflectance or radiance spectra, on to the next component downstream in the service workflow chain. In this way, the interface to each modeling component becomes uniform and the entire end-to-end workflow can be run using any existing or custom workflow processing engine. The architecture lets users extend workflows as new modeling components become available, chain together the components using any existing or custom workflow processing engine, and distribute them across any Internet-accessible Web Service endpoints. The workflow components can be hosted on any Internet-accessible machine. This has the advantages that the computations can be distributed to make best use of the available computing resources, and each workflow component can be hosted and maintained by their respective domain experts.

Flexible Workflow Software enables the Management of an Increased Volume and Heterogeneity of Sensors, and evolves with the Expansion of Complex Ocean Observatory Infrastructures.

NASA Astrophysics Data System (ADS)

Tomlin, M. C.; Jenkyns, R.

2015-12-01

Ocean Networks Canada (ONC) collects data from observatories in the northeast Pacific, Salish Sea, Arctic Ocean, Atlantic Ocean, and land-based sites in British Columbia. Data are streamed, collected autonomously, or transmitted via satellite from a variety of instruments. The Software Engineering group at ONC develops and maintains Oceans 2.0, an in-house software system that acquires and archives data from sensors, and makes data available to scientists, the public, government and non-government agencies. The Oceans 2.0 workflow tool was developed by ONC to manage a large volume of tasks and processes required for instrument installation, recovery and maintenance activities. Since 2013, the workflow tool has supported 70 expeditions and grown to include 30 different workflow processes for the increasing complexity of infrastructures at ONC. The workflow tool strives to keep pace with an increasing heterogeneity of sensors, connections and environments by supporting versioning of existing workflows, and allowing the creation of new processes and tasks. Despite challenges in training and gaining mutual support from multidisciplinary teams, the workflow tool has become invaluable in project management in an innovative setting. It provides a collective place to contribute to ONC's diverse projects and expeditions and encourages more repeatable processes, while promoting interactions between the multidisciplinary teams who manage various aspects of instrument development and the data they produce. The workflow tool inspires documentation of terminologies and procedures, and effectively links to other tools at ONC such as JIRA, Alfresco and Wiki. Motivated by growing sensor schemes, modes of collecting data, archiving, and data distribution at ONC, the workflow tool ensures that infrastructure is managed completely from instrument purchase to data distribution. It integrates all areas of expertise and helps fulfill ONC's mandate to offer quality data to users.

GUEST EDITOR'S INTRODUCTION: Guest Editor's introduction

NASA Astrophysics Data System (ADS)

Chrysanthis, Panos K.

1996-12-01

Computer Science Department, University of Pittsburgh, Pittsburgh, PA 15260, USA This special issue focuses on current efforts to represent and support workflows that integrate information systems and human resources within a business or manufacturing enterprise. Workflows may also be viewed as an emerging computational paradigm for effective structuring of cooperative applications involving human users and access to diverse data types not necessarily maintained by traditional database management systems. A workflow is an automated organizational process (also called business process) which consists of a set of activities or tasks that need to be executed in a particular controlled order over a combination of heterogeneous database systems and legacy systems. Within workflows, tasks are performed cooperatively by either human or computational agents in accordance with their roles in the organizational hierarchy. The challenge in facilitating the implementation of workflows lies in developing efficient workflow management systems. A workflow management system (also called workflow server, workflow engine or workflow enactment system) provides the necessary interfaces for coordination and communication among human and computational agents to execute the tasks involved in a workflow and controls the execution orderings of tasks as well as the flow of data that these tasks manipulate. That is, the workflow management system is responsible for correctly and reliably supporting the specification, execution, and monitoring of workflows. The six papers selected (out of the twenty-seven submitted for this special issue of Distributed Systems Engineering) address different aspects of these three functional components of a workflow management system. In the first paper, `Correctness issues in workflow management', Kamath and Ramamritham discuss the important issue of correctness in workflow management that constitutes a prerequisite for the use of workflows in the automation of the critical organizational/business processes. In particular, this paper examines the issues of execution atomicity and failure atomicity, differentiating between correctness requirements of system failures and logical failures, and surveys techniques that can be used to ensure data consistency in workflow management systems. While the first paper is concerned with correctness assuming transactional workflows in which selective transactional properties are associated with individual tasks or the entire workflow, the second paper, `Scheduling workflows by enforcing intertask dependencies' by Attie et al, assumes that the tasks can be either transactions or other activities involving legacy systems. This second paper describes the modelling and specification of conditions involving events and dependencies among tasks within a workflow using temporal logic and finite state automata. It also presents a scheduling algorithm that enforces all stated dependencies by executing at any given time only those events that are allowed by all the dependency automata and in an order as specified by the dependencies. In any system with decentralized control, there is a need to effectively cope with the tension that exists between autonomy and consistency requirements. In `A three-level atomicity model for decentralized workflow management systems', Ben-Shaul and Heineman focus on the specific requirement of enforcing failure atomicity in decentralized, autonomous and interacting workflow management systems. Their paper describes a model in which each workflow manager must be able to specify the sequence of tasks that comprise an atomic unit for the purposes of correctness, and the degrees of local and global atomicity for the purpose of cooperation with other workflow managers. The paper also discusses a realization of this model in which treaties and summits provide an agreement mechanism, while underlying transaction managers are responsible for maintaining failure atomicity. The fourth and fifth papers are experience papers describing a workflow management system and a large scale workflow application, respectively. Schill and Mittasch, in `Workflow management systems on top of OSF DCE and OMG CORBA', describe a decentralized workflow management system and discuss its implementation using two standardized middleware platforms, namely, OSF DCE and OMG CORBA. The system supports a new approach to workflow management, introducing several new concepts such as data type management for integrating various types of data and quality of service for various services provided by servers. A problem common to both database applications and workflows is the handling of missing and incomplete information. This is particularly pervasive in an `electronic market' with a huge number of retail outlets producing and exchanging volumes of data, the application discussed in `Information flow in the DAMA project beyond database managers: information flow managers'. Motivated by the need for a method that allows a task to proceed in a timely manner if not all data produced by other tasks are available by its deadline, Russell et al propose an architectural framework and a language that can be used to detect, approximate and, later on, to adjust missing data if necessary. The final paper, `The evolution towards flexible workflow systems' by Nutt, is complementary to the other papers and is a survey of issues and of work related to both workflow and computer supported collaborative work (CSCW) areas. In particular, the paper provides a model and a categorization of the dimensions which workflow management and CSCW systems share. Besides summarizing the recent advancements towards efficient workflow management, the papers in this special issue suggest areas open to investigation and it is our hope that they will also provide the stimulus for further research and development in the area of workflow management systems.

Community-driven computational biology with Debian Linux

PubMed Central

2010-01-01

Background The Open Source movement and its technologies are popular in the bioinformatics community because they provide freely available tools and resources for research. In order to feed the steady demand for updates on software and associated data, a service infrastructure is required for sharing and providing these tools to heterogeneous computing environments. Results The Debian Med initiative provides ready and coherent software packages for medical informatics and bioinformatics. These packages can be used together in Taverna workflows via the UseCase plugin to manage execution on local or remote machines. If such packages are available in cloud computing environments, the underlying hardware and the analysis pipelines can be shared along with the software. Conclusions Debian Med closes the gap between developers and users. It provides a simple method for offering new releases of software and data resources, thus provisioning a local infrastructure for computational biology. For geographically distributed teams it can ensure they are working on the same versions of tools, in the same conditions. This contributes to the world-wide networking of researchers. PMID:21210984

Acquiring Data by Mining the Past: Pairing Communities with Environmental Monitoring Methods through Open Online Collaborative Replication

NASA Astrophysics Data System (ADS)

Lippincott, M.; Lewis, E. S.; Gehrke, G. E.; Wise, A.; Pyle, S.; Sinatra, V.; Bland, G.; Bydlowski, D.; Henry, A.; Gilberts, P. A.

2016-12-01

Community groups are interested in low-cost sensors to monitor their environment. However, many new commercial sensors are unknown devices without peer-reviewed evaluations of data quality or pathways to regulatory acceptance, and the time to achieve these outcomes may be beyond a community's patience and attention. Rather than developing a device from scratch or validating a new commercial product, a workflow is presented whereby existing technologies, especially those that are out of patent, are replicated through open online collaboration between communities affected by environmental pollution, volunteers, academic institutions, and existing open hardware and open source software projects. Technology case studies will be presented, focusing primarily on a passive PM monitor based on the UNC Passive Monitor. Stages of the project will be detailed moving from identifying community needs, reviewing existing technology, partnership development, technology replication, IP review and licensing, data quality assurance (in process), and field evaluation with community partners (in process), with special attention to partnership development and technology review. We have leveraged open hardware and open source software to lower the cost and access barriers of existing technologies for PM10-2.5 and other atmospheric measures that have already been validated through peer review. Existing validation of and regulatory familiarity with a technology enables a rapid pathway towards collecting data, shortening the time it takes for communities to leverage data in environmental management decisions. Online collaboration requires rigorous documentation that aids in spreading research methods and promoting deep engagement by interested community researchers outside academia. At the same time, careful choice of technology and the use of small-scale fabrication through laser cutting, 3D printing, and open, shared repositories of plans and software enables educational engagement that broadens a project's reach.

Performance Analysis Tool for HPC and Big Data Applications on Scientific Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, Wucherl; Koo, Michelle; Cao, Yu

Big data is prevalent in HPC computing. Many HPC projects rely on complex workflows to analyze terabytes or petabytes of data. These workflows often require running over thousands of CPU cores and performing simultaneous data accesses, data movements, and computation. It is challenging to analyze the performance involving terabytes or petabytes of workflow data or measurement data of the executions, from complex workflows over a large number of nodes and multiple parallel task executions. To help identify performance bottlenecks or debug the performance issues in large-scale scientific applications and scientific clusters, we have developed a performance analysis framework, using state-ofthe-more » art open-source big data processing tools. Our tool can ingest system logs and application performance measurements to extract key performance features, and apply the most sophisticated statistical tools and data mining methods on the performance data. It utilizes an efficient data processing engine to allow users to interactively analyze a large amount of different types of logs and measurements. To illustrate the functionality of the big data analysis framework, we conduct case studies on the workflows from an astronomy project known as the Palomar Transient Factory (PTF) and the job logs from the genome analysis scientific cluster. Our study processed many terabytes of system logs and application performance measurements collected on the HPC systems at NERSC. The implementation of our tool is generic enough to be used for analyzing the performance of other HPC systems and Big Data workows.« less

An Internet supported workflow for the publication process in UMVF (French Virtual Medical University).

PubMed

Renard, Jean-Marie; Bourde, Annabel; Cuggia, Marc; Garcelon, Nicolas; Souf, Nathalie; Darmoni, Stephan; Beuscart, Régis; Brunetaud, Jean-Marc

2007-01-01

The " Université Médicale Virtuelle Francophone" (UMVF) is a federation of French medical schools. Its main goal is to share the production and use of pedagogic medical resources generated by academic medical teachers. We developed an Open-Source application based upon a workflow system, which provides an improved publication process for the UMVF. For teachers, the tool permits easy and efficient upload of new educational resources. For web masters it provides a mechanism to easily locate and validate the resources. For librarian it provide a way to improve the efficiency of indexation. For all, the utility provides a workflow system to control the publication process. On the students side, the application improves the value of the UMVF repository by facilitating the publication of new resources and by providing an easy way to find a detailed description of a resource and to check any resource from the UMVF to ascertain its quality and integrity, even if the resource is an old deprecated version. The server tier of the application is used to implement the main workflow functionalities and is deployed on certified UMVF servers using the PHP language, an LDAP directory and an SQL database. The client tier of the application provides both the workflow and the search and check functionalities. A unique signature for each resource, was needed to provide security functionality and is implemented using a Digest algorithm. The testing performed by Rennes and Lille verified the functionality and conformity with our specifications.

Galaxy tools and workflows for sequence analysis with applications in molecular plant pathology

PubMed Central

Grüning, Björn A.; Paszkiewicz, Konrad; Pritchard, Leighton

2013-01-01

The Galaxy Project offers the popular web browser-based platform Galaxy for running bioinformatics tools and constructing simple workflows. Here, we present a broad collection of additional Galaxy tools for large scale analysis of gene and protein sequences. The motivating research theme is the identification of specific genes of interest in a range of non-model organisms, and our central example is the identification and prediction of “effector” proteins produced by plant pathogens in order to manipulate their host plant. This functional annotation of a pathogen’s predicted capacity for virulence is a key step in translating sequence data into potential applications in plant pathology. This collection includes novel tools, and widely-used third-party tools such as NCBI BLAST+ wrapped for use within Galaxy. Individual bioinformatics software tools are typically available separately as standalone packages, or in online browser-based form. The Galaxy framework enables the user to combine these and other tools to automate organism scale analyses as workflows, without demanding familiarity with command line tools and scripting. Workflows created using Galaxy can be saved and are reusable, so may be distributed within and between research groups, facilitating the construction of a set of standardised, reusable bioinformatic protocols. The Galaxy tools and workflows described in this manuscript are open source and freely available from the Galaxy Tool Shed (http://usegalaxy.org/toolshed or http://toolshed.g2.bx.psu.edu). PMID:24109552

A Hybrid Task Graph Scheduler for High Performance Image Processing Workflows.

PubMed

Blattner, Timothy; Keyrouz, Walid; Bhattacharyya, Shuvra S; Halem, Milton; Brady, Mary

2017-12-01

Designing applications for scalability is key to improving their performance in hybrid and cluster computing. Scheduling code to utilize parallelism is difficult, particularly when dealing with data dependencies, memory management, data motion, and processor occupancy. The Hybrid Task Graph Scheduler (HTGS) improves programmer productivity when implementing hybrid workflows for multi-core and multi-GPU systems. The Hybrid Task Graph Scheduler (HTGS) is an abstract execution model, framework, and API that increases programmer productivity when implementing hybrid workflows for such systems. HTGS manages dependencies between tasks, represents CPU and GPU memories independently, overlaps computations with disk I/O and memory transfers, keeps multiple GPUs occupied, and uses all available compute resources. Through these abstractions, data motion and memory are explicit; this makes data locality decisions more accessible. To demonstrate the HTGS application program interface (API), we present implementations of two example algorithms: (1) a matrix multiplication that shows how easily task graphs can be used; and (2) a hybrid implementation of microscopy image stitching that reduces code size by ≈ 43% compared to a manually coded hybrid workflow implementation and showcases the minimal overhead of task graphs in HTGS. Both of the HTGS-based implementations show good performance. In image stitching the HTGS implementation achieves similar performance to the hybrid workflow implementation. Matrix multiplication with HTGS achieves 1.3× and 1.8× speedup over the multi-threaded OpenBLAS library for 16k × 16k and 32k × 32k size matrices, respectively.

A python framework for environmental model uncertainty analysis

USGS Publications Warehouse

White, Jeremy; Fienen, Michael N.; Doherty, John E.

2016-01-01

We have developed pyEMU, a python framework for Environmental Modeling Uncertainty analyses, open-source tool that is non-intrusive, easy-to-use, computationally efficient, and scalable to highly-parameterized inverse problems. The framework implements several types of linear (first-order, second-moment (FOSM)) and non-linear uncertainty analyses. The FOSM-based analyses can also be completed prior to parameter estimation to help inform important modeling decisions, such as parameterization and objective function formulation. Complete workflows for several types of FOSM-based and non-linear analyses are documented in example notebooks implemented using Jupyter that are available in the online pyEMU repository. Example workflows include basic parameter and forecast analyses, data worth analyses, and error-variance analyses, as well as usage of parameter ensemble generation and management capabilities. These workflows document the necessary steps and provides insights into the results, with the goal of educating users not only in how to apply pyEMU, but also in the underlying theory of applied uncertainty quantification.

geoKepler Workflow Module for Computationally Scalable and Reproducible Geoprocessing and Modeling

NASA Astrophysics Data System (ADS)

Cowart, C.; Block, J.; Crawl, D.; Graham, J.; Gupta, A.; Nguyen, M.; de Callafon, R.; Smarr, L.; Altintas, I.

2015-12-01

The NSF-funded WIFIRE project has developed an open-source, online geospatial workflow platform for unifying geoprocessing tools and models for for fire and other geospatially dependent modeling applications. It is a product of WIFIRE's objective to build an end-to-end cyberinfrastructure for real-time and data-driven simulation, prediction and visualization of wildfire behavior. geoKepler includes a set of reusable GIS components, or actors, for the Kepler Scientific Workflow System (https://kepler-project.org). Actors exist for reading and writing GIS data in formats such as Shapefile, GeoJSON, KML, and using OGC web services such as WFS. The actors also allow for calling geoprocessing tools in other packages such as GDAL and GRASS. Kepler integrates functions from multiple platforms and file formats into one framework, thus enabling optimal GIS interoperability, model coupling, and scalability. Products of the GIS actors can be fed directly to models such as FARSITE and WRF. Kepler's ability to schedule and scale processes using Hadoop and Spark also makes geoprocessing ultimately extensible and computationally scalable. The reusable workflows in geoKepler can be made to run automatically when alerted by real-time environmental conditions. Here, we show breakthroughs in the speed of creating complex data for hazard assessments with this platform. We also demonstrate geoKepler workflows that use Data Assimilation to ingest real-time weather data into wildfire simulations, and for data mining techniques to gain insight into environmental conditions affecting fire behavior. Existing machine learning tools and libraries such as R and MLlib are being leveraged for this purpose in Kepler, as well as Kepler's Distributed Data Parallel (DDP) capability to provide a framework for scalable processing. geoKepler workflows can be executed via an iPython notebook as a part of a Jupyter hub at UC San Diego for sharing and reporting of the scientific analysis and results from various runs of geoKepler workflows. The communication between iPython and Kepler workflow executions is established through an iPython magic function for Kepler that we have implemented. In summary, geoKepler is an ecosystem that makes geospatial processing and analysis of any kind programmable, reusable, scalable and sharable.

Optimizing CyberShake Seismic Hazard Workflows for Large HPC Resources

NASA Astrophysics Data System (ADS)

Callaghan, S.; Maechling, P. J.; Juve, G.; Vahi, K.; Deelman, E.; Jordan, T. H.

2014-12-01

The CyberShake computational platform is a well-integrated collection of scientific software and middleware that calculates 3D simulation-based probabilistic seismic hazard curves and hazard maps for the Los Angeles region. Currently each CyberShake model comprises about 235 million synthetic seismograms from about 415,000 rupture variations computed at 286 sites. CyberShake integrates large-scale parallel and high-throughput serial seismological research codes into a processing framework in which early stages produce files used as inputs by later stages. Scientific workflow tools are used to manage the jobs, data, and metadata. The Southern California Earthquake Center (SCEC) developed the CyberShake platform using USC High Performance Computing and Communications systems and open-science NSF resources.CyberShake calculations were migrated to the NSF Track 1 system NCSA Blue Waters when it became operational in 2013, via an interdisciplinary team approach including domain scientists, computer scientists, and middleware developers. Due to the excellent performance of Blue Waters and CyberShake software optimizations, we reduced the makespan (a measure of wallclock time-to-solution) of a CyberShake study from 1467 to 342 hours. We will describe the technical enhancements behind this improvement, including judicious introduction of new GPU software, improved scientific software components, increased workflow-based automation, and Blue Waters-specific workflow optimizations.Our CyberShake performance improvements highlight the benefits of scientific workflow tools. The CyberShake workflow software stack includes the Pegasus Workflow Management System (Pegasus-WMS, which includes Condor DAGMan), HTCondor, and Globus GRAM, with Pegasus-mpi-cluster managing the high-throughput tasks on the HPC resources. The workflow tools handle data management, automatically transferring about 13 TB back to SCEC storage.We will present performance metrics from the most recent CyberShake study, executed on Blue Waters. We will compare the performance of CPU and GPU versions of our large-scale parallel wave propagation code, AWP-ODC-SGT. Finally, we will discuss how these enhancements have enabled SCEC to move forward with plans to increase the CyberShake simulation frequency to 1.0 Hz.

Integrated Communications and Work Efficiency: Impacts on Organizational Structure and Power.

ERIC Educational Resources Information Center

Wigand, Rolf T.

This paper reviews the work environment surrounding integrated office systems, synthesizes the known effects of automated office technologies, and discusses their impact on work efficiency in office environments. Particular attention is given to the effect of automated technologies on networks, workflow/processes, and organizational structure and…

Implementation of workflow engine technology to deliver basic clinical decision support functionality.

PubMed

Huser, Vojtech; Rasmussen, Luke V; Oberg, Ryan; Starren, Justin B

2011-04-10

Workflow engine technology represents a new class of software with the ability to graphically model step-based knowledge. We present application of this novel technology to the domain of clinical decision support. Successful implementation of decision support within an electronic health record (EHR) remains an unsolved research challenge. Previous research efforts were mostly based on healthcare-specific representation standards and execution engines and did not reach wide adoption. We focus on two challenges in decision support systems: the ability to test decision logic on retrospective data prior prospective deployment and the challenge of user-friendly representation of clinical logic. We present our implementation of a workflow engine technology that addresses the two above-described challenges in delivering clinical decision support. Our system is based on a cross-industry standard of XML (extensible markup language) process definition language (XPDL). The core components of the system are a workflow editor for modeling clinical scenarios and a workflow engine for execution of those scenarios. We demonstrate, with an open-source and publicly available workflow suite, that clinical decision support logic can be executed on retrospective data. The same flowchart-based representation can also function in a prospective mode where the system can be integrated with an EHR system and respond to real-time clinical events. We limit the scope of our implementation to decision support content generation (which can be EHR system vendor independent). We do not focus on supporting complex decision support content delivery mechanisms due to lack of standardization of EHR systems in this area. We present results of our evaluation of the flowchart-based graphical notation as well as architectural evaluation of our implementation using an established evaluation framework for clinical decision support architecture. We describe an implementation of a free workflow technology software suite (available at http://code.google.com/p/healthflow) and its application in the domain of clinical decision support. Our implementation seamlessly supports clinical logic testing on retrospective data and offers a user-friendly knowledge representation paradigm. With the presented software implementation, we demonstrate that workflow engine technology can provide a decision support platform which evaluates well against an established clinical decision support architecture evaluation framework. Due to cross-industry usage of workflow engine technology, we can expect significant future functionality enhancements that will further improve the technology's capacity to serve as a clinical decision support platform.

Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening.

PubMed

Karthikeyan, Muthukumarasamy; Pandit, Deepak; Bhavasar, Arvind; Vyas, Renu

2015-01-01

The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.

BioMAJ: a flexible framework for databanks synchronization and processing.

PubMed

Filangi, Olivier; Beausse, Yoann; Assi, Anthony; Legrand, Ludovic; Larré, Jean-Marc; Martin, Véronique; Collin, Olivier; Caron, Christophe; Leroy, Hugues; Allouche, David

2008-08-15

Large- and medium-scale computational molecular biology projects require accurate bioinformatics software and numerous heterogeneous biological databanks, which are distributed around the world. BioMAJ provides a flexible, robust, fully automated environment for managing such massive amounts of data. The JAVA application enables automation of the data update cycle process and supervision of the locally mirrored data repository. We have developed workflows that handle some of the most commonly used bioinformatics databases. A set of scripts is also available for post-synchronization data treatment consisting of indexation or format conversion (for NCBI blast, SRS, EMBOSS, GCG, etc.). BioMAJ can be easily extended by personal homemade processing scripts. Source history can be kept via html reports containing statements of locally managed databanks. http://biomaj.genouest.org. BioMAJ is free open software. It is freely available under the CECILL version 2 license.

An open data mining framework for the analysis of medical images: application on obstructive nephropathy microscopy images.

PubMed

Doukas, Charalampos; Goudas, Theodosis; Fischer, Simon; Mierswa, Ingo; Chatziioannou, Aristotle; Maglogiannis, Ilias

2010-01-01

This paper presents an open image-mining framework that provides access to tools and methods for the characterization of medical images. Several image processing and feature extraction operators have been implemented and exposed through Web Services. Rapid-Miner, an open source data mining system has been utilized for applying classification operators and creating the essential processing workflows. The proposed framework has been applied for the detection of salient objects in Obstructive Nephropathy microscopy images. Initial classification results are quite promising demonstrating the feasibility of automated characterization of kidney biopsy images.

Review assessment support in Open Journal System using TextRank

NASA Astrophysics Data System (ADS)

Manalu, S. R.; Willy; Sundjaja, A. M.; Noerlina

2017-01-01

In this paper, a review assessment support in Open Journal System (OJS) using TextRank is proposed. OJS is an open-source journal management platform that provides a streamlined journal publishing workflow. TextRank is an unsupervised, graph-based ranking model commonly used as extractive auto summarization of text documents. This study applies the TextRank algorithm to summarize 50 article reviews from an OJS-based international journal. The resulting summaries are formed using the most representative sentences extracted from the reviews. The summaries are then used to help OJS editors in assessing a review’s quality.

Warpgroup: increased precision of metabolomic data processing by consensus integration bound analysis

PubMed Central

Mahieu, Nathaniel G.; Spalding, Jonathan L.; Patti, Gary J.

2016-01-01

Motivation: Current informatic techniques for processing raw chromatography/mass spectrometry data break down under several common, non-ideal conditions. Importantly, hydrophilic liquid interaction chromatography (a key separation technology for metabolomics) produces data which are especially challenging to process. We identify three critical points of failure in current informatic workflows: compound specific drift, integration region variance, and naive missing value imputation. We implement the Warpgroup algorithm to address these challenges. Results: Warpgroup adds peak subregion detection, consensus integration bound detection, and intelligent missing value imputation steps to the conventional informatic workflow. When compared with the conventional workflow, Warpgroup made major improvements to the processed data. The coefficient of variation for peaks detected in replicate injections of a complex Escherichia Coli extract were halved (a reduction of 19%). Integration regions across samples were much more robust. Additionally, many signals lost by the conventional workflow were ‘rescued’ by the Warpgroup refinement, thereby resulting in greater analyte coverage in the processed data. Availability and implementation: Warpgroup is an open source R package available on GitHub at github.com/nathaniel-mahieu/warpgroup. The package includes example data and XCMS compatibility wrappers for ease of use. Supplementary information: Supplementary data are available at Bioinformatics online. Contact: nathaniel.mahieu@wustl.edu or gjpattij@wustl.edu PMID:26424859

Mission Assurance in a Distributed Environment

DTIC Science & Technology

2009-06-01

Notation ( BPMN ) – Graphical representation of business processes in a workflow • Unified Modeling Language (UML) – Use standard UML diagrams to model the system – Component, sequence, activity diagrams

Automated Structure Annotation and Curation for MassBank: Potential and Pitfalls

EPA Science Inventory

The European MassBank server (www.massbank.eu) was founded in 2012 by the NORMAN Network (www.norman-network.net) to provide open access to mass spectra of substances of environmental interest contributed by NORMAN members. The automated workflow RMassBank was developed as a part...

Chang'E-3 data pre-processing system based on scientific workflow

NASA Astrophysics Data System (ADS)

tan, xu; liu, jianjun; wang, yuanyuan; yan, wei; zhang, xiaoxia; li, chunlai

2016-04-01

The Chang'E-3(CE3) mission have obtained a huge amount of lunar scientific data. Data pre-processing is an important segment of CE3 ground research and application system. With a dramatic increase in the demand of data research and application, Chang'E-3 data pre-processing system(CEDPS) based on scientific workflow is proposed for the purpose of making scientists more flexible and productive by automating data-driven. The system should allow the planning, conduct and control of the data processing procedure with the following possibilities: • describe a data processing task, include:1)define input data/output data, 2)define the data relationship, 3)define the sequence of tasks,4)define the communication between tasks,5)define mathematical formula, 6)define the relationship between task and data. • automatic processing of tasks. Accordingly, Describing a task is the key point whether the system is flexible. We design a workflow designer which is a visual environment for capturing processes as workflows, the three-level model for the workflow designer is discussed:1) The data relationship is established through product tree.2)The process model is constructed based on directed acyclic graph(DAG). Especially, a set of process workflow constructs, including Sequence, Loop, Merge, Fork are compositional one with another.3)To reduce the modeling complexity of the mathematical formulas using DAG, semantic modeling based on MathML is approached. On top of that, we will present how processed the CE3 data with CEDPS.

A Mixed-Methods Research Framework for Healthcare Process Improvement.

PubMed

Bastian, Nathaniel D; Munoz, David; Ventura, Marta

2016-01-01

The healthcare system in the United States is spiraling out of control due to ever-increasing costs without significant improvements in quality, access to care, satisfaction, and efficiency. Efficient workflow is paramount to improving healthcare value while maintaining the utmost standards of patient care and provider satisfaction in high stress environments. This article provides healthcare managers and quality engineers with a practical healthcare process improvement framework to assess, measure and improve clinical workflow processes. The proposed mixed-methods research framework integrates qualitative and quantitative tools to foster the improvement of processes and workflow in a systematic way. The framework consists of three distinct phases: 1) stakeholder analysis, 2a) survey design, 2b) time-motion study, and 3) process improvement. The proposed framework is applied to the pediatric intensive care unit of the Penn State Hershey Children's Hospital. The implementation of this methodology led to identification and categorization of different workflow tasks and activities into both value-added and non-value added in an effort to provide more valuable and higher quality patient care. Based upon the lessons learned from the case study, the three-phase methodology provides a better, broader, leaner, and holistic assessment of clinical workflow. The proposed framework can be implemented in various healthcare settings to support continuous improvement efforts in which complexity is a daily element that impacts workflow. We proffer a general methodology for process improvement in a healthcare setting, providing decision makers and stakeholders with a useful framework to help their organizations improve efficiency. Published by Elsevier Inc.

Everware toolkit. Supporting reproducible science and challenge-driven education.

NASA Astrophysics Data System (ADS)

Ustyuzhanin, A.; Head, T.; Babuschkin, I.; Tiunov, A.

2017-10-01

Modern science clearly demands for a higher level of reproducibility and collaboration. To make research fully reproducible one has to take care of several aspects: research protocol description, data access, environment preservation, workflow pipeline, and analysis script preservation. Version control systems like git help with the workflow and analysis scripts part. Virtualization techniques like Docker or Vagrant can help deal with environments. Jupyter notebooks are a powerful platform for conducting research in a collaborative manner. We present project Everware that seamlessly integrates git repository management systems such as Github or Gitlab, Docker and Jupyter helping with a) sharing results of real research and b) boosts education activities. With the help of Everware one can not only share the final artifacts of research but all the depth of the research process. This been shown to be extremely helpful during organization of several data analysis hackathons and machine learning schools. Using Everware participants could start from an existing solution instead of starting from scratch. They could start contributing immediately. Everware allows its users to make use of their own computational resources to run the workflows they are interested in, which leads to higher scalability of the toolkit.

Support of Multidimensional Parallelism in the OpenMP Programming Model

NASA Technical Reports Server (NTRS)

Jin, Hao-Qiang; Jost, Gabriele

2003-01-01

OpenMP is the current standard for shared-memory programming. While providing ease of parallel programming, the OpenMP programming model also has limitations which often effect the scalability of applications. Examples for these limitations are work distribution and point-to-point synchronization among threads. We propose extensions to the OpenMP programming model which allow the user to easily distribute the work in multiple dimensions and synchronize the workflow among the threads. The proposed extensions include four new constructs and the associated runtime library. They do not require changes to the source code and can be implemented based on the existing OpenMP standard. We illustrate the concept in a prototype translator and test with benchmark codes and a cloud modeling code.

SECIMTools: a suite of metabolomics data analysis tools.

PubMed

Kirpich, Alexander S; Ibarra, Miguel; Moskalenko, Oleksandr; Fear, Justin M; Gerken, Joseph; Mi, Xinlei; Ashrafi, Ali; Morse, Alison M; McIntyre, Lauren M

2018-04-20

Metabolomics has the promise to transform the area of personalized medicine with the rapid development of high throughput technology for untargeted analysis of metabolites. Open access, easy to use, analytic tools that are broadly accessible to the biological community need to be developed. While technology used in metabolomics varies, most metabolomics studies have a set of features identified. Galaxy is an open access platform that enables scientists at all levels to interact with big data. Galaxy promotes reproducibility by saving histories and enabling the sharing workflows among scientists. SECIMTools (SouthEast Center for Integrated Metabolomics) is a set of Python applications that are available both as standalone tools and wrapped for use in Galaxy. The suite includes a comprehensive set of quality control metrics (retention time window evaluation and various peak evaluation tools), visualization techniques (hierarchical cluster heatmap, principal component analysis, modular modularity clustering), basic statistical analysis methods (partial least squares - discriminant analysis, analysis of variance, t-test, Kruskal-Wallis non-parametric test), advanced classification methods (random forest, support vector machines), and advanced variable selection tools (least absolute shrinkage and selection operator LASSO and Elastic Net). SECIMTools leverages the Galaxy platform and enables integrated workflows for metabolomics data analysis made from building blocks designed for easy use and interpretability. Standard data formats and a set of utilities allow arbitrary linkages between tools to encourage novel workflow designs. The Galaxy framework enables future data integration for metabolomics studies with other omics data.

Purdue ionomics information management system. An integrated functional genomics platform.

PubMed

Baxter, Ivan; Ouzzani, Mourad; Orcun, Seza; Kennedy, Brad; Jandhyala, Shrinivas S; Salt, David E

2007-02-01

The advent of high-throughput phenotyping technologies has created a deluge of information that is difficult to deal with without the appropriate data management tools. These data management tools should integrate defined workflow controls for genomic-scale data acquisition and validation, data storage and retrieval, and data analysis, indexed around the genomic information of the organism of interest. To maximize the impact of these large datasets, it is critical that they are rapidly disseminated to the broader research community, allowing open access for data mining and discovery. We describe here a system that incorporates such functionalities developed around the Purdue University high-throughput ionomics phenotyping platform. The Purdue Ionomics Information Management System (PiiMS) provides integrated workflow control, data storage, and analysis to facilitate high-throughput data acquisition, along with integrated tools for data search, retrieval, and visualization for hypothesis development. PiiMS is deployed as a World Wide Web-enabled system, allowing for integration of distributed workflow processes and open access to raw data for analysis by numerous laboratories. PiiMS currently contains data on shoot concentrations of P, Ca, K, Mg, Cu, Fe, Zn, Mn, Co, Ni, B, Se, Mo, Na, As, and Cd in over 60,000 shoot tissue samples of Arabidopsis (Arabidopsis thaliana), including ethyl methanesulfonate, fast-neutron and defined T-DNA mutants, and natural accession and populations of recombinant inbred lines from over 800 separate experiments, representing over 1,000,000 fully quantitative elemental concentrations. PiiMS is accessible at www.purdue.edu/dp/ionomics.

Lowering the Barriers to Integrative Aquatic Ecosystem Science: Semantic Provenance, Open Linked Data, and Workflows

NASA Astrophysics Data System (ADS)

Harmon, T.; Hofmann, A. F.; Utz, R.; Deelman, E.; Hanson, P. C.; Szekely, P.; Villamizar, S. R.; Knoblock, C.; Guo, Q.; Crichton, D. J.; McCann, M. P.; Gil, Y.

2011-12-01

Environmental cyber-observatory (ECO) planning and implementation has been ongoing for more than a decade now, and several major efforts have recently come online or will soon. Some investigators in the relevant research communities will use ECO data, traditionally by developing their own client-side services to acquire data and then manually create custom tools to integrate and analyze it. However, a significant portion of the aquatic ecosystem science community will need more custom services to manage locally collected data. The latter group represents enormous intellectual capacity when one envisions thousands of ecosystems scientists supplementing ECO baseline data by sharing their own locally intensive observational efforts. This poster summarizes the outcomes of the June 2011 Workshop for Aquatic Ecosystem Sustainability (WAES) which focused on the needs of aquatic ecosystem research on inland waters and oceans. Here we advocate new approaches to support scientists to model, integrate, and analyze data based on: 1) a new breed of software tools in which semantic provenance is automatically created and used by the system, 2) the use of open standards based on RDF and Linked Data Principles to facilitate sharing of data and provenance annotations, 3) the use of workflows to represent explicitly all data preparation, integration, and processing steps in a way that is automatically repeatable. Aquatic ecosystems workflow exemplars are provided and discussed in terms of their potential broaden data sharing, analysis and synthesis thereby increasing the impact of aquatic ecosystem research.

Wireless remote control clinical image workflow: utilizing a PDA for offsite distribution

NASA Astrophysics Data System (ADS)

Liu, Brent J.; Documet, Luis; Documet, Jorge; Huang, H. K.; Muldoon, Jean

2004-04-01

Last year we presented in RSNA an application to perform wireless remote control of PACS image distribution utilizing a handheld device such as a Personal Digital Assistant (PDA). This paper describes the clinical experiences including workflow scenarios of implementing the PDA application to route exams from the clinical PACS archive server to various locations for offsite distribution of clinical PACS exams. By utilizing this remote control application, radiologists can manage image workflow distribution with a single wireless handheld device without impacting their clinical workflow on diagnostic PACS workstations. A PDA application was designed and developed to perform DICOM Query and C-Move requests by a physician from a clinical PACS Archive to a CD-burning device for automatic burning of PACS data for the distribution to offsite. In addition, it was also used for convenient routing of historical PACS exams to the local web server, local workstations, and teleradiology systems. The application was evaluated by radiologists as well as other clinical staff who need to distribute PACS exams to offsite referring physician"s offices and offsite radiologists. An application for image workflow management utilizing wireless technology was implemented in a clinical environment and evaluated. A PDA application was successfully utilized to perform DICOM Query and C-Move requests from the clinical PACS archive to various offsite exam distribution devices. Clinical staff can utilize the PDA to manage image workflow and PACS exam distribution conveniently for offsite consultations by referring physicians and radiologists. This solution allows the radiologist to expand their effectiveness in health care delivery both within the radiology department as well as offisite by improving their clinical workflow.

Representing Road Related Laserscanned Data in Curved Regular Grid: a Support to Autonomous Vehicles

NASA Astrophysics Data System (ADS)

Potó, V.; Csepinszky, A.; Barsi, Á.

2018-05-01

The terrestrial and mobile laser scanning has become nowadays a mature technology applied in several technical and non-technical applications. The transportation infrastructure can be surveyed by these technologies in an excellent way, then 3D maps, fly-through videos and road furniture inventories can be derived among many other applications. The very detailed measurement and the realistic feature enable even to be used in games or simulators. This advantage was to be analyzed in vehicular simulation environment; the primary goal of the paper was to demonstrate a potential workflow and use case for such laser scanning data. The selected simulation package was the OpenCRG, which is being a component of OpenDRIVE-OpenCRG-OpenSCENARIO system, where it has been developed for microscopic simulations, e.g. vibrations, tire models or vehicle suspension systems. Because of the realistic visualization of CRG models it is very popular in the design and development of autonomous vehicles. The paper presents two different paved pilot sites surveyed by these technologies, then the raw data preparation is described and the details of the CRG model building is shown. The results of the experiments bring an overview, how the captured field data can be represented and interpreted in road surface context. The diagrams illustrate the potential of the very high resolution (1 cm) model, which allows to identify each separate cobble stone or to study surface roughness.

A very simple, re-executable neuroimaging publication

PubMed Central

Ghosh, Satrajit S.; Poline, Jean-Baptiste; Keator, David B.; Halchenko, Yaroslav O.; Thomas, Adam G.; Kessler, Daniel A.; Kennedy, David N.

2017-01-01

Reproducible research is a key element of the scientific process. Re-executability of neuroimaging workflows that lead to the conclusions arrived at in the literature has not yet been sufficiently addressed and adopted by the neuroimaging community. In this paper, we document a set of procedures, which include supplemental additions to a manuscript, that unambiguously define the data, workflow, execution environment and results of a neuroimaging analysis, in order to generate a verifiable re-executable publication. Re-executability provides a starting point for examination of the generalizability and reproducibility of a given finding. PMID:28781753

The Scientific Filesystem.

PubMed

Sochat, Vanessa

2018-05-01

Here, we present the Scientific Filesystem (SCIF), an organizational format that supports exposure of executables and metadata for discoverability of scientific applications. The format includes a known filesystem structure, a definition for a set of environment variables describing it, and functions for generation of the variables and interaction with the libraries, metadata, and executables located within. SCIF makes it easy to expose metadata, multiple environments, installation steps, files, and entry points to render scientific applications consistent, modular, and discoverable. A SCIF can be installed on a traditional host or in a container technology such as Docker or Singularity. We start by reviewing the background and rationale for the SCIF, followed by an overview of the specification and the different levels of internal modules ("apps") that the organizational format affords. Finally, we demonstrate that SCIF is useful by implementing and discussing several use cases that improve user interaction and understanding of scientific applications. SCIF is released along with a client and integration in the Singularity 2.4 software to quickly install and interact with SCIF. When used inside of a reproducible container, a SCIF is a recipe for reproducibility and introspection of the functions and users that it serves. We use SCIF to evaluate container software, provide metrics, serve scientific workflows, and execute a primary function under different contexts. To encourage collaboration and sharing of applications, we developed tools along with an open source, version-controlled, tested, and programmatically accessible web infrastructure. SCIF and associated resources are available at https://sci-f.github.io. The ease of using SCIF, especially in the context of containers, offers promise for scientists' work to be self-documenting and programatically parseable for maximum reproducibility. SCIF opens up an abstraction from underlying programming languages and packaging logic to work with scientific applications, opening up new opportunities for scientific software development.

Integrating the Allen Brain Institute Cell Types Database into Automated Neuroscience Workflow.

PubMed

Stockton, David B; Santamaria, Fidel

2017-10-01

We developed software tools to download, extract features, and organize the Cell Types Database from the Allen Brain Institute (ABI) in order to integrate its whole cell patch clamp characterization data into the automated modeling/data analysis cycle. To expand the potential user base we employed both Python and MATLAB. The basic set of tools downloads selected raw data and extracts cell, sweep, and spike features, using ABI's feature extraction code. To facilitate data manipulation we added a tool to build a local specialized database of raw data plus extracted features. Finally, to maximize automation, we extended our NeuroManager workflow automation suite to include these tools plus a separate investigation database. The extended suite allows the user to integrate ABI experimental and modeling data into an automated workflow deployed on heterogeneous computer infrastructures, from local servers, to high performance computing environments, to the cloud. Since our approach is focused on workflow procedures our tools can be modified to interact with the increasing number of neuroscience databases being developed to cover all scales and properties of the nervous system.

A technology training protocol for meeting QSEN goals: Focusing on meaningful learning.

PubMed

Luo, Shuhong; Kalman, Melanie

2018-01-01

The purpose of this paper is to describe and discuss how we designed and developed a 12-step technology training protocol. The protocol is meant to improve meaningful learning in technology education so that nursing students are able to meet the informatics requirements of Quality and Safety Education in Nursing competencies. When designing and developing the training protocol, we used a simplified experiential learning model that addressed the core features of meaningful learning: to connect new knowledge with students' prior knowledge and real-world workflow. Before training, we identified students' prior knowledge and workflow tasks. During training, students learned by doing, reflected on their prior computer skills and workflow, designed individualized procedures for integration into their workflow, and practiced the self-designed procedures in real-world settings. The trainer was a facilitator who provided a meaningful learning environment, asked the right questions to guide reflective conversation, and offered scaffoldings at critical moments. This training protocol could significantly improve nurses' competencies in using technologies and increase their desire to adopt new technologies. © 2017 Wiley Periodicals, Inc.

Schedule-Aware Workflow Management Systems

NASA Astrophysics Data System (ADS)

Mans, Ronny S.; Russell, Nick C.; van der Aalst, Wil M. P.; Moleman, Arnold J.; Bakker, Piet J. M.

Contemporary workflow management systems offer work-items to users through specific work-lists. Users select the work-items they will perform without having a specific schedule in mind. However, in many environments work needs to be scheduled and performed at particular times. For example, in hospitals many work-items are linked to appointments, e.g., a doctor cannot perform surgery without reserving an operating theater and making sure that the patient is present. One of the problems when applying workflow technology in such domains is the lack of calendar-based scheduling support. In this paper, we present an approach that supports the seamless integration of unscheduled (flow) and scheduled (schedule) tasks. Using CPN Tools we have developed a specification and simulation model for schedule-aware workflow management systems. Based on this a system has been realized that uses YAWL, Microsoft Exchange Server 2007, Outlook, and a dedicated scheduling service. The approach is illustrated using a real-life case study at the AMC hospital in the Netherlands. In addition, we elaborate on the experiences obtained when developing and implementing a system of this scale using formal techniques.

Integration of Earth System Models and Workflow Management under iRODS for the Northeast Regional Earth System Modeling Project

NASA Astrophysics Data System (ADS)

Lengyel, F.; Yang, P.; Rosenzweig, B.; Vorosmarty, C. J.

2012-12-01

The Northeast Regional Earth System Model (NE-RESM, NSF Award #1049181) integrates weather research and forecasting models, terrestrial and aquatic ecosystem models, a water balance/transport model, and mesoscale and energy systems input-out economic models developed by interdisciplinary research team from academia and government with expertise in physics, biogeochemistry, engineering, energy, economics, and policy. NE-RESM is intended to forecast the implications of planning decisions on the region's environment, ecosystem services, energy systems and economy through the 21st century. Integration of model components and the development of cyberinfrastructure for interacting with the system is facilitated with the integrated Rule Oriented Data System (iRODS), a distributed data grid that provides archival storage with metadata facilities and a rule-based workflow engine for automating and auditing scientific workflows.

Implementation of a single sign-on system between practice, research and learning systems.

PubMed

Purkayastha, Saptarshi; Gichoya, Judy W; Addepally, Siva Abhishek

2017-03-29

Multiple specialized electronic medical systems are utilized in the health enterprise. Each of these systems has their own user management, authentication and authorization process, which makes it a complex web for navigation and use without a coherent process workflow. Users often have to remember multiple passwords, login/logout between systems that disrupt their clinical workflow. Challenges exist in managing permissions for various cadres of health care providers. This case report describes our experience of implementing a single sign-on system, used between an electronic medical records system and a learning management system at a large academic institution with an informatics department responsible for student education and a medical school affiliated with a hospital system caring for patients and conducting research. At our institution, we use OpenMRS for research registry tracking of interventional radiology patients as well as to provide access to medical records to students studying health informatics. To provide authentication across different users of the system with different permissions, we developed a Central Authentication Service (CAS) module for OpenMRS, released under the Mozilla Public License and deployed it for single sign-on across the academic enterprise. The module has been in implementation since August 2015 to present, and we assessed usability of the registry and education system before and after implementation of the CAS module. 54 students and 3 researchers were interviewed. The module authenticates users with appropriate privileges in the medical records system, providing secure access with minimal disruption to their workflow. No passwords requests were sent and users reported ease of use, with streamlined workflow. The project demonstrates that enterprise-wide single sign-on systems should be used in healthcare to reduce complexity like "password hell", improve usability and user navigation. We plan to extend this to work with other systems used in the health care enterprise.

A Virtual Environment for Process Management. A Step by Step Implementation

ERIC Educational Resources Information Center

Mayer, Sergio Valenzuela

2003-01-01

In this paper it is presented a virtual organizational environment, conceived with the integration of three computer programs: a manufacturing simulation package, an automation of businesses processes (workflows), and business intelligence (Balanced Scorecard) software. It was created as a supporting tool for teaching IE, its purpose is to give…

Using the iPlant collaborative discovery environment.

PubMed

Oliver, Shannon L; Lenards, Andrew J; Barthelson, Roger A; Merchant, Nirav; McKay, Sheldon J

2013-06-01

The iPlant Collaborative is an academic consortium whose mission is to develop an informatics and social infrastructure to address the "grand challenges" in plant biology. Its cyberinfrastructure supports the computational needs of the research community and facilitates solving major challenges in plant science. The Discovery Environment provides a powerful and rich graphical interface to the iPlant Collaborative cyberinfrastructure by creating an accessible virtual workbench that enables all levels of expertise, ranging from students to traditional biology researchers and computational experts, to explore, analyze, and share their data. By providing access to iPlant's robust data-management system and high-performance computing resources, the Discovery Environment also creates a unified space in which researchers can access scalable tools. Researchers can use available Applications (Apps) to execute analyses on their data, as well as customize or integrate their own tools to better meet the specific needs of their research. These Apps can also be used in workflows that automate more complicated analyses. This module describes how to use the main features of the Discovery Environment, using bioinformatics workflows for high-throughput sequence data as examples. © 2013 by John Wiley & Sons, Inc.

Nationwide Buildings Energy Research enabled through an integrated Data Intensive Scientific Workflow and Advanced Analysis Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kleese van Dam, Kerstin; Lansing, Carina S.; Elsethagen, Todd O.

2014-01-28

Modern workflow systems enable scientists to run ensemble simulations at unprecedented scales and levels of complexity, allowing them to study system sizes previously impossible to achieve, due to the inherent resource requirements needed for the modeling work. However as a result of these new capabilities the science teams suddenly also face unprecedented data volumes that they are unable to analyze with their existing tools and methodologies in a timely fashion. In this paper we will describe the ongoing development work to create an integrated data intensive scientific workflow and analysis environment that offers researchers the ability to easily create andmore » execute complex simulation studies and provides them with different scalable methods to analyze the resulting data volumes. The integration of simulation and analysis environments is hereby not only a question of ease of use, but supports fundamental functions in the correlated analysis of simulation input, execution details and derived results for multi-variant, complex studies. To this end the team extended and integrated the existing capabilities of the Velo data management and analysis infrastructure, the MeDICi data intensive workflow system and RHIPE the R for Hadoop version of the well-known statistics package, as well as developing a new visual analytics interface for the result exploitation by multi-domain users. The capabilities of the new environment are demonstrated on a use case that focusses on the Pacific Northwest National Laboratory (PNNL) building energy team, showing how they were able to take their previously local scale simulations to a nationwide level by utilizing data intensive computing techniques not only for their modeling work, but also for the subsequent analysis of their modeling results. As part of the PNNL research initiative PRIMA (Platform for Regional Integrated Modeling and Analysis) the team performed an initial 3 year study of building energy demands for the US Eastern Interconnect domain, which they are now planning to extend to predict the demand for the complete century. The initial study raised their data demands from a few GBs to 400GB for the 3year study and expected tens of TBs for the full century.« less

SmartR: an open-source platform for interactive visual analytics for translational research data

PubMed Central

Herzinger, Sascha; Gu, Wei; Satagopam, Venkata; Eifes, Serge; Rege, Kavita; Barbosa-Silva, Adriano; Schneider, Reinhard

2017-01-01

Abstract Summary: In translational research, efficient knowledge exchange between the different fields of expertise is crucial. An open platform that is capable of storing a multitude of data types such as clinical, pre-clinical or OMICS data combined with strong visual analytical capabilities will significantly accelerate the scientific progress by making data more accessible and hypothesis generation easier. The open data warehouse tranSMART is capable of storing a variety of data types and has a growing user community including both academic institutions and pharmaceutical companies. tranSMART, however, currently lacks interactive and dynamic visual analytics and does not permit any post-processing interaction or exploration. For this reason, we developed SmartR, a plugin for tranSMART, that equips the platform not only with several dynamic visual analytical workflows, but also provides its own framework for the addition of new custom workflows. Modern web technologies such as D3.js or AngularJS were used to build a set of standard visualizations that were heavily improved with dynamic elements. Availability and Implementation: The source code is licensed under the Apache 2.0 License and is freely available on GitHub: https://github.com/transmart/SmartR. Contact: reinhard.schneider@uni.lu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:28334291

SmartR: an open-source platform for interactive visual analytics for translational research data.

PubMed

Herzinger, Sascha; Gu, Wei; Satagopam, Venkata; Eifes, Serge; Rege, Kavita; Barbosa-Silva, Adriano; Schneider, Reinhard

2017-07-15

In translational research, efficient knowledge exchange between the different fields of expertise is crucial. An open platform that is capable of storing a multitude of data types such as clinical, pre-clinical or OMICS data combined with strong visual analytical capabilities will significantly accelerate the scientific progress by making data more accessible and hypothesis generation easier. The open data warehouse tranSMART is capable of storing a variety of data types and has a growing user community including both academic institutions and pharmaceutical companies. tranSMART, however, currently lacks interactive and dynamic visual analytics and does not permit any post-processing interaction or exploration. For this reason, we developed SmartR , a plugin for tranSMART, that equips the platform not only with several dynamic visual analytical workflows, but also provides its own framework for the addition of new custom workflows. Modern web technologies such as D3.js or AngularJS were used to build a set of standard visualizations that were heavily improved with dynamic elements. The source code is licensed under the Apache 2.0 License and is freely available on GitHub: https://github.com/transmart/SmartR . reinhard.schneider@uni.lu. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

High Resolution Topography of Polar Regions from Commercial Satellite Imagery, Petascale Computing and Open Source Software

NASA Astrophysics Data System (ADS)

Morin, Paul; Porter, Claire; Cloutier, Michael; Howat, Ian; Noh, Myoung-Jong; Willis, Michael; Kramer, WIlliam; Bauer, Greg; Bates, Brian; Williamson, Cathleen

2017-04-01

Surface topography is among the most fundamental data sets for geosciences, essential for disciplines ranging from glaciology to geodynamics. Two new projects are using sub-meter, commercial imagery licensed by the National Geospatial-Intelligence Agency and open source photogrammetry software to produce a time-tagged 2m posting elevation model of the Arctic and an 8m posting reference elevation model for the Antarctic. When complete, this publically available data will be at higher resolution than any elevation models that cover the entirety of the Western United States. These two polar projects are made possible due to three equally important factors: 1) open-source photogrammetry software, 2) petascale computing, and 3) sub-meter imagery licensed to the United States Government. Our talk will detail the technical challenges of using automated photogrammetry software; the rapid workflow evolution to allow DEM production; the task of deploying the workflow on one of the world's largest supercomputers; the trials of moving massive amounts of data, and the management strategies the team needed to solve in order to meet deadlines. Finally, we will discuss the implications of this type of collaboration for future multi-team use of leadership-class systems such as Blue Waters, and for further elevation mapping.

The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research

PubMed Central

Ratnam, Joseline; Zdrazil, Barbara; Digles, Daniela; Cuadrado-Rodriguez, Emiliano; Neefs, Jean-Marc; Tipney, Hannah; Siebes, Ronald; Waagmeester, Andra; Bradley, Glyn; Chau, Chau Han; Richter, Lars; Brea, Jose; Evelo, Chris T.; Jacoby, Edgar; Senger, Stefan; Loza, Maria Isabel; Ecker, Gerhard F.; Chichester, Christine

2014-01-01

Integration of open access, curated, high-quality information from multiple disciplines in the Life and Biomedical Sciences provides a holistic understanding of the domain. Additionally, the effective linking of diverse data sources can unearth hidden relationships and guide potential research strategies. However, given the lack of consistency between descriptors and identifiers used in different resources and the absence of a simple mechanism to link them, gathering and combining relevant, comprehensive information from diverse databases remains a challenge. The Open Pharmacological Concepts Triple Store (Open PHACTS) is an Innovative Medicines Initiative project that uses semantic web technology approaches to enable scientists to easily access and process data from multiple sources to solve real-world drug discovery problems. The project draws together sources of publicly-available pharmacological, physicochemical and biomolecular data, represents it in a stable infrastructure and provides well-defined information exploration and retrieval methods. Here, we highlight the utility of this platform in conjunction with workflow tools to solve pharmacological research questions that require interoperability between target, compound, and pathway data. Use cases presented herein cover 1) the comprehensive identification of chemical matter for a dopamine receptor drug discovery program 2) the identification of compounds active against all targets in the Epidermal growth factor receptor (ErbB) signaling pathway that have a relevance to disease and 3) the evaluation of established targets in the Vitamin D metabolism pathway to aid novel Vitamin D analogue design. The example workflows presented illustrate how the Open PHACTS Discovery Platform can be used to exploit existing knowledge and generate new hypotheses in the process of drug discovery. PMID:25522365

Executable research compendia in geoscience research infrastructures

NASA Astrophysics Data System (ADS)

Nüst, Daniel

2017-04-01

From generation through analysis and collaboration to communication, scientific research requires the right tools. Scientists create their own software using third party libraries and platforms. Cloud computing, Open Science, public data infrastructures, and Open Source enable scientists with unprecedented opportunites, nowadays often in a field "Computational X" (e.g. computational seismology) or X-informatics (e.g. geoinformatics) [0]. This increases complexity and generates more innovation, e.g. Environmental Research Infrastructures (environmental RIs [1]). Researchers in Computational X write their software relying on both source code (e.g. from https://github.com) and binary libraries (e.g. from package managers such as APT, https://wiki.debian.org/Apt, or CRAN, https://cran.r-project.org/). They download data from domain specific (cf. https://re3data.org) or generic (e.g. https://zenodo.org) data repositories, and deploy computations remotely (e.g. European Open Science Cloud). The results themselves are archived, given persistent identifiers, connected to other works (e.g. using https://orcid.org/), and listed in metadata catalogues. A single researcher, intentionally or not, interacts with all sub-systems of RIs: data acquisition, data access, data processing, data curation, and community support [3]. To preserve computational research [3] proposes the Executable Research Compendium (ERC), a container format closing the gap of dependency preservation by encapsulating the runtime environment. ERCs and RIs can be integrated for different uses: (i) Coherence: ERC services validate completeness, integrity and results (ii) Metadata: ERCs connect the different parts of a piece of research and faciliate discovery (iii) Exchange and Preservation: ERC as usable building blocks are the shared and archived entity (iv) Self-consistency: ERCs remove dependence on ephemeral sources (v) Execution: ERC services create and execute a packaged analysis but integrate with existing platforms for display and control These integrations are vital for capturing workflows in RIs and connect key stakeholders (scientists, publishers, librarians). They are demonstrated using developments by the DFG-funded project Opening Reproducible Research (http://o2r.info). Semi-automatic creation of ERCs based on research workflows is a core goal of the project. References [0] Tony Hey, Stewart Tansley, Kristin Tolle (eds), 2009. The Fourth Paradigm: Data-Intensive Scientific Discovery. Microsoft Research. [1] P. Martin et al., Open Information Linking for Environmental Research Infrastructures, 2015 IEEE 11th International Conference on e-Science, Munich, 2015, pp. 513-520. doi: 10.1109/eScience.2015.66 [2] Y. Chen et al., Analysis of Common Requirements for Environmental Science Research Infrastructures, The International Symposium on Grids and Clouds (ISGC) 2013, Taipei, 2013, http://pos.sissa.it/archive/conferences/179/032/ISGC [3] Opening Reproducible Research, Geophysical Research Abstracts Vol. 18, EGU2016-7396, 2016, http://meetingorganizer.copernicus.org/EGU2016/EGU2016-7396.pdf

Navigation concepts for magnetic resonance imaging-guided musculoskeletal interventions.

PubMed

Busse, Harald; Kahn, Thomas; Moche, Michael

2011-08-01

Image-guided musculoskeletal (MSK) interventions are a widely used alternative to open surgical procedures for various pathological findings in different body regions. They traditionally involve one of the established x-ray imaging techniques (radiography, fluoroscopy, computed tomography) or ultrasound scanning. Over the last decades, magnetic resonance imaging (MRI) has evolved into one of the most powerful diagnostic tools for nearly the whole body and has therefore been increasingly considered for interventional guidance as well.The strength of MRI for MSK applications is a combination of well-known general advantages, such as multiplanar and functional imaging capabilities, wide choice of tissue contrasts, and absence of ionizing radiation, as well as a number of MSK-specific factors, for example, the excellent depiction of soft-tissue tumors, nonosteolytic bone changes, and bone marrow lesions. On the downside, the magnetic resonance-compatible equipment needed, restricted space in the magnet, longer imaging times, and the more complex workflow have so far limited the number of MSK procedures under MRI guidance.Navigation solutions are generally a natural extension of any interventional imaging system, in particular, because powerful hardware and software for image processing have become routinely available. They help to identify proper access paths, provide accurate feedback on the instrument positions, facilitate the workflow in an MRI environment, and ultimately contribute to procedural safety and success.The purposes of this work were to describe some basic concepts and devices for MRI guidance of MSK procedures and to discuss technical and clinical achievements and challenges for some selected implementations.

QMachine: commodity supercomputing in web browsers.

PubMed

Wilkinson, Sean R; Almeida, Jonas S

2014-06-09

Ongoing advancements in cloud computing provide novel opportunities in scientific computing, especially for distributed workflows. Modern web browsers can now be used as high-performance workstations for querying, processing, and visualizing genomics' "Big Data" from sources like The Cancer Genome Atlas (TCGA) and the International Cancer Genome Consortium (ICGC) without local software installation or configuration. The design of QMachine (QM) was driven by the opportunity to use this pervasive computing model in the context of the Web of Linked Data in Biomedicine. QM is an open-sourced, publicly available web service that acts as a messaging system for posting tasks and retrieving results over HTTP. The illustrative application described here distributes the analyses of 20 Streptococcus pneumoniae genomes for shared suffixes. Because all analytical and data retrieval tasks are executed by volunteer machines, few server resources are required. Any modern web browser can submit those tasks and/or volunteer to execute them without installing any extra plugins or programs. A client library provides high-level distribution templates including MapReduce. This stark departure from the current reliance on expensive server hardware running "download and install" software has already gathered substantial community interest, as QM received more than 2.2 million API calls from 87 countries in 12 months. QM was found adequate to deliver the sort of scalable bioinformatics solutions that computation- and data-intensive workflows require. Paradoxically, the sandboxed execution of code by web browsers was also found to enable them, as compute nodes, to address critical privacy concerns that characterize biomedical environments.

PGen: large-scale genomic variations analysis workflow and browser in SoyKB.

PubMed

Liu, Yang; Khan, Saad M; Wang, Juexin; Rynge, Mats; Zhang, Yuanxun; Zeng, Shuai; Chen, Shiyuan; Maldonado Dos Santos, Joao V; Valliyodan, Babu; Calyam, Prasad P; Merchant, Nirav; Nguyen, Henry T; Xu, Dong; Joshi, Trupti

2016-10-06

With the advances in next-generation sequencing (NGS) technology and significant reductions in sequencing costs, it is now possible to sequence large collections of germplasm in crops for detecting genome-scale genetic variations and to apply the knowledge towards improvements in traits. To efficiently facilitate large-scale NGS resequencing data analysis of genomic variations, we have developed "PGen", an integrated and optimized workflow using the Extreme Science and Engineering Discovery Environment (XSEDE) high-performance computing (HPC) virtual system, iPlant cloud data storage resources and Pegasus workflow management system (Pegasus-WMS). The workflow allows users to identify single nucleotide polymorphisms (SNPs) and insertion-deletions (indels), perform SNP annotations and conduct copy number variation analyses on multiple resequencing datasets in a user-friendly and seamless way. We have developed both a Linux version in GitHub ( https://github.com/pegasus-isi/PGen-GenomicVariations-Workflow ) and a web-based implementation of the PGen workflow integrated within the Soybean Knowledge Base (SoyKB), ( http://soykb.org/Pegasus/index.php ). Using PGen, we identified 10,218,140 single-nucleotide polymorphisms (SNPs) and 1,398,982 indels from analysis of 106 soybean lines sequenced at 15X coverage. 297,245 non-synonymous SNPs and 3330 copy number variation (CNV) regions were identified from this analysis. SNPs identified using PGen from additional soybean resequencing projects adding to 500+ soybean germplasm lines in total have been integrated. These SNPs are being utilized for trait improvement using genotype to phenotype prediction approaches developed in-house. In order to browse and access NGS data easily, we have also developed an NGS resequencing data browser ( http://soykb.org/NGS_Resequence/NGS_index.php ) within SoyKB to provide easy access to SNP and downstream analysis results for soybean researchers. PGen workflow has been optimized for the most efficient analysis of soybean data using thorough testing and validation. This research serves as an example of best practices for development of genomics data analysis workflows by integrating remote HPC resources and efficient data management with ease of use for biological users. PGen workflow can also be easily customized for analysis of data in other species.

Distributed Data Integration Infrastructure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Critchlow, T; Ludaescher, B; Vouk, M

The Internet is becoming the preferred method for disseminating scientific data from a variety of disciplines. This can result in information overload on the part of the scientists, who are unable to query all of the relevant sources, even if they knew where to find them, what they contained, how to interact with them, and how to interpret the results. A related issue is keeping up with current trends in information technology often taxes the end-user's expertise and time. Thus instead of benefiting from this information rich environment, scientists become experts on a small number of sources and technologies, usemore » them almost exclusively, and develop a resistance to innovations that can enhance their productivity. Enabling information based scientific advances, in domains such as functional genomics, requires fully utilizing all available information and the latest technologies. In order to address this problem we are developing a end-user centric, domain-sensitive workflow-based infrastructure, shown in Figure 1, that will allow scientists to design complex scientific workflows that reflect the data manipulation required to perform their research without an undue burden. We are taking a three-tiered approach to designing this infrastructure utilizing (1) abstract workflow definition, construction, and automatic deployment, (2) complex agent-based workflow execution and (3) automatic wrapper generation. In order to construct a workflow, the scientist defines an abstract workflow (AWF) in terminology (semantics and context) that is familiar to him/her. This AWF includes all of the data transformations, selections, and analyses required by the scientist, but does not necessarily specify particular data sources. This abstract workflow is then compiled into an executable workflow (EWF, in our case XPDL) that is then evaluated and executed by the workflow engine. This EWF contains references to specific data source and interfaces capable of performing the desired actions. In order to provide access to the largest number of resources possible, our lowest level utilizes automatic wrapper generation techniques to create information and data wrappers capable of interacting with the complex interfaces typical in scientific analysis. The remainder of this document outlines our work in these three areas, the impact our work has made, and our plans for the future.« less

Enhancing population pharmacokinetic modeling efficiency and quality using an integrated workflow.

PubMed

Schmidt, Henning; Radivojevic, Andrijana

2014-08-01

Population pharmacokinetic (popPK) analyses are at the core of Pharmacometrics and need to be performed regularly. Although these analyses are relatively standard, a large variability can be observed in both the time (efficiency) and the way they are performed (quality). Main reasons for this variability include the level of experience of a modeler, personal preferences and tools. This paper aims to examine how the process of popPK model building can be supported in order to increase its efficiency and quality. The presented approach to the conduct of popPK analyses is centered around three key components: (1) identification of most common and important popPK model features, (2) required information content and formatting of the data for modeling, and (3) methodology, workflow and workflow supporting tools. This approach has been used in several popPK modeling projects and a documented example is provided in the supplementary material. Efficiency of model building is improved by avoiding repetitive coding and other labor-intensive tasks and by putting the emphasis on a fit-for-purpose model. Quality is improved by ensuring that the workflow and tools are in alignment with a popPK modeling guidance which is established within an organization. The main conclusion of this paper is that workflow based approaches to popPK modeling are feasible and have significant potential to ameliorate its various aspects. However, the implementation of such an approach in a pharmacometric organization requires openness towards innovation and change-the key ingredient for evolution of integrative and quantitative drug development in the pharmaceutical industry.

Integration and Visualization of Translational Medicine Data for Better Understanding of Human Diseases

PubMed Central

Satagopam, Venkata; Gu, Wei; Eifes, Serge; Gawron, Piotr; Ostaszewski, Marek; Gebel, Stephan; Barbosa-Silva, Adriano; Balling, Rudi; Schneider, Reinhard

2016-01-01

Abstract Translational medicine is a domain turning results of basic life science research into new tools and methods in a clinical environment, for example, as new diagnostics or therapies. Nowadays, the process of translation is supported by large amounts of heterogeneous data ranging from medical data to a whole range of -omics data. It is not only a great opportunity but also a great challenge, as translational medicine big data is difficult to integrate and analyze, and requires the involvement of biomedical experts for the data processing. We show here that visualization and interoperable workflows, combining multiple complex steps, can address at least parts of the challenge. In this article, we present an integrated workflow for exploring, analysis, and interpretation of translational medicine data in the context of human health. Three Web services—tranSMART, a Galaxy Server, and a MINERVA platform—are combined into one big data pipeline. Native visualization capabilities enable the biomedical experts to get a comprehensive overview and control over separate steps of the workflow. The capabilities of tranSMART enable a flexible filtering of multidimensional integrated data sets to create subsets suitable for downstream processing. A Galaxy Server offers visually aided construction of analytical pipelines, with the use of existing or custom components. A MINERVA platform supports the exploration of health and disease-related mechanisms in a contextualized analytical visualization system. We demonstrate the utility of our workflow by illustrating its subsequent steps using an existing data set, for which we propose a filtering scheme, an analytical pipeline, and a corresponding visualization of analytical results. The workflow is available as a sandbox environment, where readers can work with the described setup themselves. Overall, our work shows how visualization and interfacing of big data processing services facilitate exploration, analysis, and interpretation of translational medicine data. PMID:27441714

Using Selection Pressure as an Asset to Develop Reusable, Adaptable Software Systems

NASA Astrophysics Data System (ADS)

Berrick, S. W.; Lynnes, C.

2007-12-01

The Goddard Earth Sciences Data and Information Services Center (GES DISC) at NASA has over the years developed and honed a number of reusable architectural components for supporting large-scale data centers with a large customer base. These include a processing system (S4PM) and an archive system (S4PA) based upon a workflow engine called the Simple, Scalable, Script-based Science Processor (S4P); an online data visualization and analysis system (Giovanni); and the radically simple and fast data search tool, Mirador. These subsystems are currently reused internally in a variety of combinations to implement customized data management on behalf of instrument science teams and other science investigators. Some of these subsystems (S4P and S4PM) have also been reused by other data centers for operational science processing. Our experience has been that development and utilization of robust, interoperable, and reusable software systems can actually flourish in environments defined by heterogeneous commodity hardware systems, the emphasis on value-added customer service, and continual cost reduction pressures. The repeated internal reuse that is fostered by such an environment encourages and even forces changes to the software that make it more reusable and adaptable. Allowing and even encouraging such selective pressures to software development has been a key factor in the success of S4P and S4PM, which are now available to the open source community under the NASA Open Source Agreement.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shankar, Arjun

Computer scientist Arjun Shankar is director of the Compute and Data Environment for Science (CADES), ORNL’s multidisciplinary big data computing center. CADES offers computing, networking and data analytics to facilitate workflows for both ORNL and external research projects.

A Framework for Daylighting Optimization in Whole Buildings with OpenStudio

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2016-08-12

We present a toolkit and workflow for leveraging the OpenStudio (Guglielmetti et al. 2010) platform to perform daylighting analysis and optimization in a whole building energy modeling (BEM) context. We have re-implemented OpenStudio's integrated Radiance and EnergyPlus functionality as an OpenStudio Measure. The OpenStudio Radiance Measure works within the OpenStudio Application and Parametric Analysis Tool, as well as the OpenStudio Server large scale analysis framework, allowing a rigorous daylighting simulation to be performed on a single building model or potentially an entire population of programmatically generated models. The Radiance simulation results can automatically inform the broader building energy model, andmore » provide dynamic daylight metrics as a basis for decision. Through introduction and example, this paper illustrates the utility of the OpenStudio building energy modeling platform to leverage existing simulation tools for integrated building energy performance simulation, daylighting analysis, and reportage.« less

SimITK: visual programming of the ITK image-processing library within Simulink.

PubMed

Dickinson, Andrew W L; Abolmaesumi, Purang; Gobbi, David G; Mousavi, Parvin

2014-04-01

The Insight Segmentation and Registration Toolkit (ITK) is a software library used for image analysis, visualization, and image-guided surgery applications. ITK is a collection of C++ classes that poses the challenge of a steep learning curve should the user not have appropriate C++ programming experience. To remove the programming complexities and facilitate rapid prototyping, an implementation of ITK within a higher-level visual programming environment is presented: SimITK. ITK functionalities are automatically wrapped into "blocks" within Simulink, the visual programming environment of MATLAB, where these blocks can be connected to form workflows: visual schematics that closely represent the structure of a C++ program. The heavily templated C++ nature of ITK does not facilitate direct interaction between Simulink and ITK; an intermediary is required to convert respective data types and allow intercommunication. As such, a SimITK "Virtual Block" has been developed that serves as a wrapper around an ITK class which is capable of resolving the ITK data types to native Simulink data types. Part of the challenge surrounding this implementation involves automatically capturing and storing the pertinent class information that need to be refined from an initial state prior to being reflected within the final block representation. The primary result from the SimITK wrapping procedure is multiple Simulink block libraries. From these libraries, blocks are selected and interconnected to demonstrate two examples: a 3D segmentation workflow and a 3D multimodal registration workflow. Compared to their pure-code equivalents, the workflows highlight ITK usability through an alternative visual interpretation of the code that abstracts away potentially confusing technicalities.

An open workflow to generate “MS Ready” structures and improve non-targeted mass spectrometry (ACS Fall 1 of 3)

EPA Science Inventory

High-throughput non-targeted analyses (NTA) rely on chemical reference databases for tentative identification of observed chemical features. Many of these databases and online resources incorporate chemical structure data not in a form that is readily observed by mass spectromet...

Resilient workflows for computational mechanics platforms

NASA Astrophysics Data System (ADS)

Nguyên, Toàn; Trifan, Laurentiu; Désidéri, Jean-Antoine

2010-06-01

Workflow management systems have recently been the focus of much interest and many research and deployment for scientific applications worldwide [26, 27]. Their ability to abstract the applications by wrapping application codes have also stressed the usefulness of such systems for multidiscipline applications [23, 24]. When complex applications need to provide seamless interfaces hiding the technicalities of the computing infrastructures, their high-level modeling, monitoring and execution functionalities help giving production teams seamless and effective facilities [25, 31, 33]. Software integration infrastructures based on programming paradigms such as Python, Mathlab and Scilab have also provided evidence of the usefulness of such approaches for the tight coupling of multidisciplne application codes [22, 24]. Also high-performance computing based on multi-core multi-cluster infrastructures open new opportunities for more accurate, more extensive and effective robust multi-discipline simulations for the decades to come [28]. This supports the goal of full flight dynamics simulation for 3D aircraft models within the next decade, opening the way to virtual flight-tests and certification of aircraft in the future [23, 24, 29].

QCloud: A cloud-based quality control system for mass spectrometry-based proteomics laboratories

PubMed Central

Chiva, Cristina; Olivella, Roger; Borràs, Eva; Espadas, Guadalupe; Pastor, Olga; Solé, Amanda

2018-01-01

The increasing number of biomedical and translational applications in mass spectrometry-based proteomics poses new analytical challenges and raises the need for automated quality control systems. Despite previous efforts to set standard file formats, data processing workflows and key evaluation parameters for quality control, automated quality control systems are not yet widespread among proteomics laboratories, which limits the acquisition of high-quality results, inter-laboratory comparisons and the assessment of variability of instrumental platforms. Here we present QCloud, a cloud-based system to support proteomics laboratories in daily quality assessment using a user-friendly interface, easy setup, automated data processing and archiving, and unbiased instrument evaluation. QCloud supports the most common targeted and untargeted proteomics workflows, it accepts data formats from different vendors and it enables the annotation of acquired data and reporting incidences. A complete version of the QCloud system has successfully been developed and it is now open to the proteomics community (http://qcloud.crg.eu). QCloud system is an open source project, publicly available under a Creative Commons License Attribution-ShareAlike 4.0. PMID:29324744

SimITK: rapid ITK prototyping using the Simulink visual programming environment

NASA Astrophysics Data System (ADS)

Dickinson, A. W. L.; Mousavi, P.; Gobbi, D. G.; Abolmaesumi, P.

2011-03-01

The Insight Segmentation and Registration Toolkit (ITK) is a long-established, software package used for image analysis, visualization, and image-guided surgery applications. This package is a collection of C++ libraries, that can pose usability problems for users without C++ programming experience. To bridge the gap between the programming complexities and the required learning curve of ITK, we present a higher-level visual programming environment that represents ITK methods and classes by wrapping them into "blocks" within MATLAB's visual programming environment, Simulink. These blocks can be connected to form workflows: visual schematics that closely represent the structure of a C++ program. Due to the heavily C++ templated nature of ITK, direct interaction between Simulink and ITK requires an intermediary to convert their respective datatypes and allow intercommunication. We have developed a "Virtual Block" that serves as an intermediate wrapper around the ITK class and is responsible for resolving the templated datatypes used by ITK to native types used by Simulink. Presently, the wrapping procedure for SimITK is semi-automatic in that it requires XML descriptions of the ITK classes as a starting point, as this data is used to create all other necessary integration files. The generation of all source code and object code from the XML is done automatically by a CMake build script that yields Simulink blocks as the final result. An example 3D segmentation workflow using cranial-CT data as well as a 3D MR-to-CT registration workflow are presented as a proof-of-concept.

Virtual Geophysics Laboratory: Exploiting the Cloud and Empowering Geophysicsts

NASA Astrophysics Data System (ADS)

Fraser, Ryan; Vote, Josh; Goh, Richard; Cox, Simon

2013-04-01

Over the last five decades geoscientists from Australian state and federal agencies have collected and assembled around 3 Petabytes of geoscience data sets under public funding. As a consequence of technological progress, data is now being acquired at exponential rates and in higher resolution than ever before. Effective use of these big data sets challenges the storage and computational infrastructure of most organizations. The Virtual Geophysics Laboratory (VGL) is a scientific workflow portal addresses some of the resulting issues by providing Australian geophysicists with access to a Web 2.0 or Rich Internet Application (RIA) based integrated environment that exploits eResearch tools and Cloud computing technology, and promotes collaboration between the user community. VGL simplifies and automates large portions of what were previously manually intensive scientific workflow processes, allowing scientists to focus on the natural science problems, rather than computer science and IT. A number of geophysical processing codes are incorporated to support multiple workflows. For example a gravity inversion can be performed by combining the Escript/Finley codes (from the University of Queensland) with the gravity data registered in VGL. Likewise, tectonic processes can also be modeled by combining the Underworld code (from Monash University) with one of the various 3D models available to VGL. Cloud services provide scalable and cost effective compute resources. VGL is built on top of mature standards-compliant information services, many deployed using the Spatial Information Services Stack (SISS), which provides direct access to geophysical data. A large number of data sets from Geoscience Australia assist users in data discovery. GeoNetwork provides a metadata catalog to store workflow results for future use, discovery and provenance tracking. VGL has been developed in collaboration with the research community using incremental software development practices and open source tools. While developed to provide the geophysics research community with a sustainable platform and scalable infrastructure; VGL has also developed a number of concepts, patterns and generic components of which have been reused for cases beyond geophysics, including natural hazards, satellite processing and other areas requiring spatial data discovery and processing. Future plans for VGL include a number of improvements in both functional and non-functional areas in response to its user community needs and advancement in information technologies. In particular, research is underway in the following areas (a) distributed and parallel workflow processing in the cloud, (b) seamless integration with various cloud providers, and (c) integration with virtual laboratories representing other science domains. Acknowledgements: VGL was developed by CSIRO in collaboration with Geoscience Australia, National Computational Infrastructure, Australia National University, Monash University and University of Queensland, and has been supported by the Australian Government's Education Investment Funds through NeCTAR.

Common Data Models and Efficient Reproducible Workflows for Distributed Ocean Model Skill Assessment

NASA Astrophysics Data System (ADS)

Signell, R. P.; Snowden, D. P.; Howlett, E.; Fernandes, F. A.

2014-12-01

Model skill assessment requires discovery, access, analysis, and visualization of information from both sensors and models, and traditionally has been possible only by a few experts. The US Integrated Ocean Observing System (US-IOOS) consists of 17 Federal Agencies and 11 Regional Associations that produce data from various sensors and numerical models; exactly the information required for model skill assessment. US-IOOS is seeking to develop documented skill assessment workflows that are standardized, efficient, and reproducible so that a much wider community can participate in the use and assessment of model results. Standardization requires common data models for observational and model data. US-IOOS relies on the CF Conventions for observations and structured grid data, and on the UGRID Conventions for unstructured (e.g. triangular) grid data. This allows applications to obtain only the data they require in a uniform and parsimonious way using web services: OPeNDAP for model output and OGC Sensor Observation Service (SOS) for observed data. Reproducibility is enabled with IPython Notebooks shared on GitHub (http://github.com/ioos). These capture the entire skill assessment workflow, including user input, search, access, analysis, and visualization, ensuring that workflows are self-documenting and reproducible by anyone, using free software. Python packages for common data models are Pyugrid and the British Met Office Iris package. Python packages required to run the workflows (pyugrid, pyoos, and the British Met Office Iris package) are also available on GitHub and on Binstar.org so that users can run scenarios using the free Anaconda Python distribution. Hosted services such as Wakari enable anyone to reproduce these workflows for free, without installing any software locally, using just their web browser. We are also experimenting with Wakari Enterprise, which allows multi-user access from a web browser to an IPython Server running where large quantities of model output reside, increasing the efficiency. The open development and distribution of these workflows, and the software on which they depend, is an educational resource for those new to the field and a center of focus where practitioners can contribute new software and ideas.

Flexible Early Warning Systems with Workflows and Decision Tables

NASA Astrophysics Data System (ADS)

Riedel, F.; Chaves, F.; Zeiner, H.

2012-04-01

An essential part of early warning systems and systems for crisis management are decision support systems that facilitate communication and collaboration. Often official policies specify how different organizations collaborate and what information is communicated to whom. For early warning systems it is crucial that information is exchanged dynamically in a timely manner and all participants get exactly the information they need to fulfil their role in the crisis management process. Information technology obviously lends itself to automate parts of the process. We have experienced however that in current operational systems the information logistics processes are hard-coded, even though they are subject to change. In addition, systems are tailored to the policies and requirements of a certain organization and changes can require major software refactoring. We seek to develop a system that can be deployed and adapted to multiple organizations with different dynamic runtime policies. A major requirement for such a system is that changes can be applied locally without affecting larger parts of the system. In addition to the flexibility regarding changes in policies and processes, the system needs to be able to evolve; when new information sources become available, it should be possible to integrate and use these in the decision process. In general, this kind of flexibility comes with a significant increase in complexity. This implies that only IT professionals can maintain a system that can be reconfigured and adapted; end-users are unable to utilise the provided flexibility. In the business world similar problems arise and previous work suggested using business process management systems (BPMS) or workflow management systems (WfMS) to guide and automate early warning processes or crisis management plans. However, the usability and flexibility of current WfMS are limited, because current notations and user interfaces are still not suitable for end-users, and workflows are usually only suited for rigid processes. We show how improvements can be achieved by using decision tables and rule-based adaptive workflows. Decision tables have been shown to be an intuitive tool that can be used by domain experts to express rule sets that can be interpreted automatically at runtime. Adaptive workflows use a rule-based approach to increase the flexibility of workflows by providing mechanisms to adapt workflows based on context changes, human intervention and availability of services. The combination of workflows, decision tables and rule-based adaption creates a framework that opens up new possibilities for flexible and adaptable workflows, especially, for use in early warning and crisis management systems.

Implementation of workflow engine technology to deliver basic clinical decision support functionality

PubMed Central

2011-01-01

Background Workflow engine technology represents a new class of software with the ability to graphically model step-based knowledge. We present application of this novel technology to the domain of clinical decision support. Successful implementation of decision support within an electronic health record (EHR) remains an unsolved research challenge. Previous research efforts were mostly based on healthcare-specific representation standards and execution engines and did not reach wide adoption. We focus on two challenges in decision support systems: the ability to test decision logic on retrospective data prior prospective deployment and the challenge of user-friendly representation of clinical logic. Results We present our implementation of a workflow engine technology that addresses the two above-described challenges in delivering clinical decision support. Our system is based on a cross-industry standard of XML (extensible markup language) process definition language (XPDL). The core components of the system are a workflow editor for modeling clinical scenarios and a workflow engine for execution of those scenarios. We demonstrate, with an open-source and publicly available workflow suite, that clinical decision support logic can be executed on retrospective data. The same flowchart-based representation can also function in a prospective mode where the system can be integrated with an EHR system and respond to real-time clinical events. We limit the scope of our implementation to decision support content generation (which can be EHR system vendor independent). We do not focus on supporting complex decision support content delivery mechanisms due to lack of standardization of EHR systems in this area. We present results of our evaluation of the flowchart-based graphical notation as well as architectural evaluation of our implementation using an established evaluation framework for clinical decision support architecture. Conclusions We describe an implementation of a free workflow technology software suite (available at http://code.google.com/p/healthflow) and its application in the domain of clinical decision support. Our implementation seamlessly supports clinical logic testing on retrospective data and offers a user-friendly knowledge representation paradigm. With the presented software implementation, we demonstrate that workflow engine technology can provide a decision support platform which evaluates well against an established clinical decision support architecture evaluation framework. Due to cross-industry usage of workflow engine technology, we can expect significant future functionality enhancements that will further improve the technology's capacity to serve as a clinical decision support platform. PMID:21477364

LipidFinder: A computational workflow for discovery of lipids identifies eicosanoid-phosphoinositides in platelets

PubMed Central

O’Connor, Anne; Brasher, Christopher J.; Slatter, David A.; Meckelmann, Sven W.; Hawksworth, Jade I.; Allen, Stuart M.; O’Donnell, Valerie B.

2017-01-01

Accurate and high-quality curation of lipidomic datasets generated from plasma, cells, or tissues is becoming essential for cell biology investigations and biomarker discovery for personalized medicine. However, a major challenge lies in removing artifacts otherwise mistakenly interpreted as real lipids from large mass spectrometry files (>60 K features), while retaining genuine ions in the dataset. This requires powerful informatics tools; however, available workflows have not been tailored specifically for lipidomics, particularly discovery research. We designed LipidFinder, an open-source Python workflow. An algorithm is included that optimizes analysis based on users’ own data, and outputs are screened against online databases and categorized into LIPID MAPS classes. LipidFinder outperformed three widely used metabolomics packages using data from human platelets. We show a family of three 12-hydroxyeicosatetraenoic acid phosphoinositides (16:0/, 18:1/, 18:0/12-HETE-PI) generated by thrombin-activated platelets, indicating crosstalk between eicosanoid and phosphoinositide pathways in human cells. The software is available on GitHub (https://github.com/cjbrasher/LipidFinder), with full userguides. PMID:28405621

Profiling of Histone Post-Translational Modifications in Mouse Brain with High-Resolution Top-Down Mass Spectrometry.

PubMed

Zhou, Mowei; Paša-Tolić, Ljiljana; Stenoien, David L

2017-02-03

As histones play central roles in most chromosomal functions including regulation of DNA replication, DNA damage repair, and gene transcription, both their basic biology and their roles in disease development have been the subject of intense study. Because multiple post-translational modifications (PTMs) along the entire protein sequence are potential regulators of histones, a top-down approach, where intact proteins are analyzed, is ultimately required for complete characterization of proteoforms. However, significant challenges remain for top-down histone analysis primarily because of deficiencies in separation/resolving power and effective identification algorithms. Here we used state-of-the-art mass spectrometry and a bioinformatics workflow for targeted data analysis and visualization. The workflow uses ProMex for intact mass deconvolution, MSPathFinder as a search engine, and LcMsSpectator as a data visualization tool. When complemented with the open-modification tool TopPIC, this workflow enabled identification of novel histone PTMs including tyrosine bromination on histone H4 and H2A, H3 glutathionylation, and mapping of conventional PTMs along the entire protein for many histone subunits.

XML schemas for common bioinformatic data types and their application in workflow systems

PubMed Central

Seibel, Philipp N; Krüger, Jan; Hartmeier, Sven; Schwarzer, Knut; Löwenthal, Kai; Mersch, Henning; Dandekar, Thomas; Giegerich, Robert

2006-01-01

Background Today, there is a growing need in bioinformatics to combine available software tools into chains, thus building complex applications from existing single-task tools. To create such workflows, the tools involved have to be able to work with each other's data – therefore, a common set of well-defined data formats is needed. Unfortunately, current bioinformatic tools use a great variety of heterogeneous formats. Results Acknowledging the need for common formats, the Helmholtz Open BioInformatics Technology network (HOBIT) identified several basic data types used in bioinformatics and developed appropriate format descriptions, formally defined by XML schemas, and incorporated them in a Java library (BioDOM). These schemas currently cover sequence, sequence alignment, RNA secondary structure and RNA secondary structure alignment formats in a form that is independent of any specific program, thus enabling seamless interoperation of different tools. All XML formats are available at , the BioDOM library can be obtained at . Conclusion The HOBIT XML schemas and the BioDOM library simplify adding XML support to newly created and existing bioinformatic tools, enabling these tools to interoperate seamlessly in workflow scenarios. PMID:17087823

KDE Bioscience: platform for bioinformatics analysis workflows.

PubMed

Lu, Qiang; Hao, Pei; Curcin, Vasa; He, Weizhong; Li, Yuan-Yuan; Luo, Qing-Ming; Guo, Yi-Ke; Li, Yi-Xue

2006-08-01

Bioinformatics is a dynamic research area in which a large number of algorithms and programs have been developed rapidly and independently without much consideration so far of the need for standardization. The lack of such common standards combined with unfriendly interfaces make it difficult for biologists to learn how to use these tools and to translate the data formats from one to another. Consequently, the construction of an integrative bioinformatics platform to facilitate biologists' research is an urgent and challenging task. KDE Bioscience is a java-based software platform that collects a variety of bioinformatics tools and provides a workflow mechanism to integrate them. Nucleotide and protein sequences from local flat files, web sites, and relational databases can be entered, annotated, and aligned. Several home-made or 3rd-party viewers are built-in to provide visualization of annotations or alignments. KDE Bioscience can also be deployed in client-server mode where simultaneous execution of the same workflow is supported for multiple users. Moreover, workflows can be published as web pages that can be executed from a web browser. The power of KDE Bioscience comes from the integrated algorithms and data sources. With its generic workflow mechanism other novel calculations and simulations can be integrated to augment the current sequence analysis functions. Because of this flexible and extensible architecture, KDE Bioscience makes an ideal integrated informatics environment for future bioinformatics or systems biology research.

Home care and technology: a case study.

PubMed

Stroulia, Eleni; Nikolaidisa, Ioanis; Liua, Lili; King, Sharla; Lessard, Lysanne

2012-01-01

Health care aides (HCAs) are the backbone of the home care system and provide a range of services to people who, for various reasons related to chronic conditions and aging, are not able to take care of themselves independently. The demand for HCA services will increase and the current HCA supply will likely not keep up with this increasing demand without fundamental changes in the current environment. Information and communication technology (ICT) can address some of the workflow challenges HCAs face. In this project, we conducted an ethnographic study to document and analyse HCAs' workflows and team interactions. Based on our findings, we designed an ICT tool suite, integrating easily available existing and newly developed (by our team) technologies to address these issues. Finally, we simulated the deployment of our technologies, to assess the potential impact of these technological solutions on the workflow and productivity of HCAs, their healthcare teams and client care.

Jflow: a workflow management system for web applications.

PubMed

Mariette, Jérôme; Escudié, Frédéric; Bardou, Philippe; Nabihoudine, Ibouniyamine; Noirot, Céline; Trotard, Marie-Stéphane; Gaspin, Christine; Klopp, Christophe

2016-02-01

Biologists produce large data sets and are in demand of rich and simple web portals in which they can upload and analyze their files. Providing such tools requires to mask the complexity induced by the needed High Performance Computing (HPC) environment. The connection between interface and computing infrastructure is usually specific to each portal. With Jflow, we introduce a Workflow Management System (WMS), composed of jQuery plug-ins which can easily be embedded in any web application and a Python library providing all requested features to setup, run and monitor workflows. Jflow is available under the GNU General Public License (GPL) at http://bioinfo.genotoul.fr/jflow. The package is coming with full documentation, quick start and a running test portal. Jerome.Mariette@toulouse.inra.fr. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

STAR Data Reconstruction at NERSC/Cori, an adaptable Docker container approach for HPC

NASA Astrophysics Data System (ADS)

Mustafa, Mustafa; Balewski, Jan; Lauret, Jérôme; Porter, Jefferson; Canon, Shane; Gerhardt, Lisa; Hajdu, Levente; Lukascsyk, Mark

2017-10-01

As HPC facilities grow their resources, adaptation of classic HEP/NP workflows becomes a need. Linux containers may very well offer a way to lower the bar to exploiting such resources and at the time, help collaboration to reach vast elastic resources on such facilities and address their massive current and future data processing challenges. In this proceeding, we showcase STAR data reconstruction workflow at Cori HPC system at NERSC. STAR software is packaged in a Docker image and runs at Cori in Shifter containers. We highlight two of the typical end-to-end optimization challenges for such pipelines: 1) data transfer rate which was carried over ESnet after optimizing end points and 2) scalable deployment of conditions database in an HPC environment. Our tests demonstrate equally efficient data processing workflows on Cori/HPC, comparable to standard Linux clusters.

Workflow in interventional radiology: uterine fibroid embolization (UFE)

NASA Astrophysics Data System (ADS)

Lindisch, David; Neumuth, Thomas; Burgert, Oliver; Spies, James; Cleary, Kevin

2008-03-01

Workflow analysis can be used to record the steps taken during clinical interventions with the goal of identifying bottlenecks and streamlining the procedure efficiency. In this study, we recorded the workflow for uterine fibroid embolization (UFE) procedures in the interventional radiology suite at Georgetown University Hospital in Washington, DC, USA. We employed a custom client/server software architecture developed by the Innovation Center for Computer Assisted Surgery (ICCAS) at the University of Leipzig, Germany. This software runs in a JAVA environment and enables an observer to record the actions taken by the physician and surgical team during these interventions. The data recorded is stored as an XML document, which can then be further processed. We recorded data from 30 patients and found a mean intervention time of 01:49:46 (+/- 16:04) minutes. The critical intervention step, the embolization, had a mean time of 00:15:42 (+/- 05:49) minutes, which was only 15% of the total intervention time.

Selecting Advanced Software Technology in Two Small Manufacturing Enterprises

DTIC Science & Technology

2004-05-01

improving workflow to further reduce delivery times, enhance customer service, and obtain a competitive advantage . The company wanted help... environment , stakeholders’ needs, ecommerce , shop floor visualization, and collaboration capability. These statements are not significantly different...for the purpose of describing a software environment . This identification does not imply any recommendation or endorsement by NIST, the SEI, CMU, or

OpenMS: a flexible open-source software platform for mass spectrometry data analysis.

PubMed

Röst, Hannes L; Sachsenberg, Timo; Aiche, Stephan; Bielow, Chris; Weisser, Hendrik; Aicheler, Fabian; Andreotti, Sandro; Ehrlich, Hans-Christian; Gutenbrunner, Petra; Kenar, Erhan; Liang, Xiao; Nahnsen, Sven; Nilse, Lars; Pfeuffer, Julianus; Rosenberger, George; Rurik, Marc; Schmitt, Uwe; Veit, Johannes; Walzer, Mathias; Wojnar, David; Wolski, Witold E; Schilling, Oliver; Choudhary, Jyoti S; Malmström, Lars; Aebersold, Ruedi; Reinert, Knut; Kohlbacher, Oliver

2016-08-30

High-resolution mass spectrometry (MS) has become an important tool in the life sciences, contributing to the diagnosis and understanding of human diseases, elucidating biomolecular structural information and characterizing cellular signaling networks. However, the rapid growth in the volume and complexity of MS data makes transparent, accurate and reproducible analysis difficult. We present OpenMS 2.0 (http://www.openms.de), a robust, open-source, cross-platform software specifically designed for the flexible and reproducible analysis of high-throughput MS data. The extensible OpenMS software implements common mass spectrometric data processing tasks through a well-defined application programming interface in C++ and Python and through standardized open data formats. OpenMS additionally provides a set of 185 tools and ready-made workflows for common mass spectrometric data processing tasks, which enable users to perform complex quantitative mass spectrometric analyses with ease.

Initial steps towards a production platform for DNA sequence analysis on the grid.

PubMed

Luyf, Angela C M; van Schaik, Barbera D C; de Vries, Michel; Baas, Frank; van Kampen, Antoine H C; Olabarriaga, Silvia D

2010-12-14

Bioinformatics is confronted with a new data explosion due to the availability of high throughput DNA sequencers. Data storage and analysis becomes a problem on local servers, and therefore it is needed to switch to other IT infrastructures. Grid and workflow technology can help to handle the data more efficiently, as well as facilitate collaborations. However, interfaces to grids are often unfriendly to novice users. In this study we reused a platform that was developed in the VL-e project for the analysis of medical images. Data transfer, workflow execution and job monitoring are operated from one graphical interface. We developed workflows for two sequence alignment tools (BLAST and BLAT) as a proof of concept. The analysis time was significantly reduced. All workflows and executables are available for the members of the Dutch Life Science Grid and the VL-e Medical virtual organizations All components are open source and can be transported to other grid infrastructures. The availability of in-house expertise and tools facilitates the usage of grid resources by new users. Our first results indicate that this is a practical, powerful and scalable solution to address the capacity and collaboration issues raised by the deployment of next generation sequencers. We currently adopt this methodology on a daily basis for DNA sequencing and other applications. More information and source code is available via http://www.bioinformaticslaboratory.nl/

Using R in Taverna: RShell v1.2

PubMed Central

Wassink, Ingo; Rauwerda, Han; Neerincx, Pieter BT; Vet, Paul E van der; Breit, Timo M; Leunissen, Jack AM; Nijholt, Anton

2009-01-01

Background R is the statistical language commonly used by many life scientists in (omics) data analysis. At the same time, these complex analyses benefit from a workflow approach, such as used by the open source workflow management system Taverna. However, Taverna had limited support for R, because it supported just a few data types and only a single output. Also, there was no support for graphical output and persistent sessions. Altogether this made using R in Taverna impractical. Findings We have developed an R plugin for Taverna: RShell, which provides R functionality within workflows designed in Taverna. In order to fully support the R language, our RShell plugin directly uses the R interpreter. The RShell plugin consists of a Taverna processor for R scripts and an RShell Session Manager that communicates with the R server. We made the RShell processor highly configurable allowing the user to define multiple inputs and outputs. Also, various data types are supported, such as strings, numeric data and images. To limit data transport between multiple RShell processors, the RShell plugin also supports persistent sessions. Here, we will describe the architecture of RShell and the new features that are introduced in version 1.2, i.e.: i) Support for R up to and including R version 2.9; ii) Support for persistent sessions to limit data transfer; iii) Support for vector graphics output through PDF; iv)Syntax highlighting of the R code; v) Improved usability through fewer port types. Our new RShell processor is backwards compatible with workflows that use older versions of the RShell processor. We demonstrate the value of the RShell processor by a use-case workflow that maps oligonucleotide probes designed with DNA sequence information from Vega onto the Ensembl genome assembly. Conclusion Our RShell plugin enables Taverna users to employ R scripts within their workflows in a highly configurable way. PMID:19607662

Purdue Ionomics Information Management System. An Integrated Functional Genomics Platform1[C][W][OA

PubMed Central

Baxter, Ivan; Ouzzani, Mourad; Orcun, Seza; Kennedy, Brad; Jandhyala, Shrinivas S.; Salt, David E.

2007-01-01

The advent of high-throughput phenotyping technologies has created a deluge of information that is difficult to deal with without the appropriate data management tools. These data management tools should integrate defined workflow controls for genomic-scale data acquisition and validation, data storage and retrieval, and data analysis, indexed around the genomic information of the organism of interest. To maximize the impact of these large datasets, it is critical that they are rapidly disseminated to the broader research community, allowing open access for data mining and discovery. We describe here a system that incorporates such functionalities developed around the Purdue University high-throughput ionomics phenotyping platform. The Purdue Ionomics Information Management System (PiiMS) provides integrated workflow control, data storage, and analysis to facilitate high-throughput data acquisition, along with integrated tools for data search, retrieval, and visualization for hypothesis development. PiiMS is deployed as a World Wide Web-enabled system, allowing for integration of distributed workflow processes and open access to raw data for analysis by numerous laboratories. PiiMS currently contains data on shoot concentrations of P, Ca, K, Mg, Cu, Fe, Zn, Mn, Co, Ni, B, Se, Mo, Na, As, and Cd in over 60,000 shoot tissue samples of Arabidopsis (Arabidopsis thaliana), including ethyl methanesulfonate, fast-neutron and defined T-DNA mutants, and natural accession and populations of recombinant inbred lines from over 800 separate experiments, representing over 1,000,000 fully quantitative elemental concentrations. PiiMS is accessible at www.purdue.edu/dp/ionomics. PMID:17189337

VRE4EIC: A Reference Architecture and Components for Research Access

NASA Astrophysics Data System (ADS)

Bailo, Daniele; Jeffery, Keith G.; Atakan, Kuvvet; Harrison, Matt

2017-04-01

VRE4EIC (www. Vre4eic.eu) is a EC H2020 project with the objective of providing a reference architecture and components for a VRE (Virtual Research Environment). SGs (Science gateways) in North America and VLs (Virtual Laboratories) in Australasia are similar - but significantly different - concepts. A VRE provides not only access to ICT services, data, software components and equipment but also provides a collaborative working environment for cooperation and supports the research lifecycle from idea to publication. Europe has a large number of RIs (Research infrastructures); the major ones are coordinated and planned through the ESFRI (European Strategy Forum on Research Infrastructures) roadmap. Most RIs - such as EPOS - provide a user interface portal function, ranging from (1) a simple list of assets (such as services, datasets, software components, workflows, equipment, experts.. although many provide only information about data) with URLs upon which the user can click to download; (2) to an end-user facility for constructing queries to find relevant assets and subsets of them more-or-less integrated as a downloaded combined dataset; (3) in a few cases - for constructing workflows to achieve the scientific objective. The portal has the scope of the individual RI. The aim of VRE4EIC is to provide a reference architecture, software components and a prototype implementation VRE which allows user access and all the portal functions (and more) not only to an individual RI - such as EPOS - but across RIs thus encouraging multidisciplinary research. Two RIs: EPOS and ENVRIplus (itself spanning 21 RIs) are represented within the project as requirements stakeholders , validators of the architecture and evaluators of the prototype system developed. The characterisation of many more RIs - and their requirements - has been done to ensure wide applicability. The virtualisation across RIs is achieved by using a rich metadata catalog based on CERIF (Common European Research Information Format: a EU Recommendation to Member States and supported, developed and promoted by euroCRIS www.eurocris.org ). The VRE4EIC catalog system harvests from individual RI catalogs (with conversion since they use many different metadata formats) to give the user of VRE4IC a 'canonical view' over the RIs and their assets. The VRE4IC user interface provides portal functions for each and all RIs but also a workflow construction facility. The project expects the RIs to use middleware developed in other projects to facilitate workflow deployment across the eIs (e-Infrastructures) such as GEANT, EUDAT, EGI, OpenAIRE and will itself use the same mechanisms. After 15 months of the project we have validated the requirements from the RIs, defined the architecture and started work on the metadata mapping and conversion. The intention is to have the prototype at M24 for evaluation by the RI partners (and some external Ris) leading to a refined architecture and software stack for production use after M36.

DNAseq Workflow in a Diagnostic Context and an Example of a User Friendly Implementation.

PubMed

Wolf, Beat; Kuonen, Pierre; Dandekar, Thomas; Atlan, David

2015-01-01

Over recent years next generation sequencing (NGS) technologies evolved from costly tools used by very few, to a much more accessible and economically viable technology. Through this recently gained popularity, its use-cases expanded from research environments into clinical settings. But the technical know-how and infrastructure required to analyze the data remain an obstacle for a wider adoption of this technology, especially in smaller laboratories. We present GensearchNGS, a commercial DNAseq software suite distributed by Phenosystems SA. The focus of GensearchNGS is the optimal usage of already existing infrastructure, while keeping its use simple. This is achieved through the integration of existing tools in a comprehensive software environment, as well as custom algorithms developed with the restrictions of limited infrastructures in mind. This includes the possibility to connect multiple computers to speed up computing intensive parts of the analysis such as sequence alignments. We present a typical DNAseq workflow for NGS data analysis and the approach GensearchNGS takes to implement it. The presented workflow goes from raw data quality control to the final variant report. This includes features such as gene panels and the integration of online databases, like Ensembl for annotations or Cafe Variome for variant sharing.

New hardware and workflows for semi-automated correlative cryo-fluorescence and cryo-electron microscopy/tomography.

PubMed

Schorb, Martin; Gaechter, Leander; Avinoam, Ori; Sieckmann, Frank; Clarke, Mairi; Bebeacua, Cecilia; Bykov, Yury S; Sonnen, Andreas F-P; Lihl, Reinhard; Briggs, John A G

2017-02-01

Correlative light and electron microscopy allows features of interest defined by fluorescence signals to be located in an electron micrograph of the same sample. Rare dynamic events or specific objects can be identified, targeted and imaged by electron microscopy or tomography. To combine it with structural studies using cryo-electron microscopy or tomography, fluorescence microscopy must be performed while maintaining the specimen vitrified at liquid-nitrogen temperatures and in a dry environment during imaging and transfer. Here we present instrumentation, software and an experimental workflow that improves the ease of use, throughput and performance of correlated cryo-fluorescence and cryo-electron microscopy. The new cryo-stage incorporates a specially modified high-numerical aperture objective lens and provides a stable and clean imaging environment. It is combined with a transfer shuttle for contamination-free loading of the specimen. Optimized microscope control software allows automated acquisition of the entire specimen area by cryo-fluorescence microscopy. The software also facilitates direct transfer of the fluorescence image and associated coordinates to the cryo-electron microscope for subsequent fluorescence-guided automated imaging. Here we describe these technological developments and present a detailed workflow, which we applied for automated cryo-electron microscopy and tomography of various specimens. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Technology in the OR: AORN Members' Perceptions of the Effects on Workflow Efficiency and Quality Patient Care.

PubMed

Sipes, Carolyn; Baker, Joy Don

2015-09-01

This collaborative study sought to describe technology used by AORN members at work, inclusive of radio-frequency identification or barcode scanning (RFID), data collection tools (DATA), workflow or dashboard management tools (DASHBOARD), and environmental services/room decontamination technologies (ENVIRON), and to identify the perceived effects of each technology on workflow efficiency (WFE) and quality patient care (QPC). The 462 respondents to the AORN Technology in the OR survey reported use of technology (USE) in all categories. Eleven of 17 RFID items had a strong positive correlation between the designated USE item and the perceived effect on WFE and QPC. Five of the most-used technology items were found in the DATA category. Two of the five related to Intraoperative Nursing Documentation and the use of the Perioperative Nursing Data Set. The other three related to Imaging Integration for Radiology Equipment, Video Camera Systems, and Fiber-optic Systems. All three elements explored in the DASHBOARD category (ie, Patient Update, OR Case, OR Efficiency) demonstrated approximately 50% or greater perceived effectiveness in WFE and QPC. There was a low reported use of ENVIRON technologies, resulting in limited WFE and QPC data for this category. Copyright © 2015 AORN, Inc. Published by Elsevier Inc. All rights reserved.

Unipro UGENE: a unified bioinformatics toolkit.

PubMed

Okonechnikov, Konstantin; Golosova, Olga; Fursov, Mikhail

2012-04-15

Unipro UGENE is a multiplatform open-source software with the main goal of assisting molecular biologists without much expertise in bioinformatics to manage, analyze and visualize their data. UGENE integrates widely used bioinformatics tools within a common user interface. The toolkit supports multiple biological data formats and allows the retrieval of data from remote data sources. It provides visualization modules for biological objects such as annotated genome sequences, Next Generation Sequencing (NGS) assembly data, multiple sequence alignments, phylogenetic trees and 3D structures. Most of the integrated algorithms are tuned for maximum performance by the usage of multithreading and special processor instructions. UGENE includes a visual environment for creating reusable workflows that can be launched on local resources or in a High Performance Computing (HPC) environment. UGENE is written in C++ using the Qt framework. The built-in plugin system and structured UGENE API make it possible to extend the toolkit with new functionality. UGENE binaries are freely available for MS Windows, Linux and Mac OS X at http://ugene.unipro.ru/download.html. UGENE code is licensed under the GPLv2; the information about the code licensing and copyright of integrated tools can be found in the LICENSE.3rd_party file provided with the source bundle.

An Integrated Chemical Environment to Support 21st-Century Toxicology.

PubMed

Bell, Shannon M; Phillips, Jason; Sedykh, Alexander; Tandon, Arpit; Sprankle, Catherine; Morefield, Stephen Q; Shapiro, Andy; Allen, David; Shah, Ruchir; Maull, Elizabeth A; Casey, Warren M; Kleinstreuer, Nicole C

2017-05-25

SUMMARY : Access to high-quality reference data is essential for the development, validation, and implementation of in vitro and in silico approaches that reduce and replace the use of animals in toxicity testing. Currently, these data must often be pooled from a variety of disparate sources to efficiently link a set of assay responses and model predictions to an outcome or hazard classification. To provide a central access point for these purposes, the National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods developed the Integrated Chemical Environment (ICE) web resource. The ICE data integrator allows users to retrieve and combine data sets and to develop hypotheses through data exploration. Open-source computational workflows and models will be available for download and application to local data. ICE currently includes curated in vivo test data, reference chemical information, in vitro assay data (including Tox21 TM /ToxCast™ high-throughput screening data), and in silico model predictions. Users can query these data collections focusing on end points of interest such as acute systemic toxicity, endocrine disruption, skin sensitization, and many others. ICE is publicly accessible at https://ice.ntp.niehs.nih.gov. https://doi.org/10.1289/EHP1759.

GeoNotebook: Browser based Interactive analysis and visualization workflow for very large climate and geospatial datasets

NASA Astrophysics Data System (ADS)

Ozturk, D.; Chaudhary, A.; Votava, P.; Kotfila, C.

2016-12-01

Jointly developed by Kitware and NASA Ames, GeoNotebook is an open source tool designed to give the maximum amount of flexibility to analysts, while dramatically simplifying the process of exploring geospatially indexed datasets. Packages like Fiona (backed by GDAL), Shapely, Descartes, Geopandas, and PySAL provide a stack of technologies for reading, transforming, and analyzing geospatial data. Combined with the Jupyter notebook and libraries like matplotlib/Basemap it is possible to generate detailed geospatial visualizations. Unfortunately, visualizations generated is either static or does not perform well for very large datasets. Also, this setup requires a great deal of boilerplate code to create and maintain. Other extensions exist to remedy these problems, but they provide a separate map for each input cell and do not support map interactions that feed back into the python environment. To support interactive data exploration and visualization on large datasets we have developed an extension to the Jupyter notebook that provides a single dynamic map that can be managed from the Python environment, and that can communicate back with a server which can perform operations like data subsetting on a cloud-based cluster.

An Integrated Chemical Environment to Support 21st-Century Toxicology

PubMed Central

Bell, Shannon M.; Phillips, Jason; Sedykh, Alexander; Tandon, Arpit; Sprankle, Catherine; Morefield, Stephen Q.; Shapiro, Andy; Allen, David; Shah, Ruchir; Maull, Elizabeth A.; Casey, Warren M.

2017-01-01

Summary: Access to high-quality reference data is essential for the development, validation, and implementation of in vitro and in silico approaches that reduce and replace the use of animals in toxicity testing. Currently, these data must often be pooled from a variety of disparate sources to efficiently link a set of assay responses and model predictions to an outcome or hazard classification. To provide a central access point for these purposes, the National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods developed the Integrated Chemical Environment (ICE) web resource. The ICE data integrator allows users to retrieve and combine data sets and to develop hypotheses through data exploration. Open-source computational workflows and models will be available for download and application to local data. ICE currently includes curated in vivo test data, reference chemical information, in vitro assay data (including Tox21TM/ToxCast™ high-throughput screening data), and in silico model predictions. Users can query these data collections focusing on end points of interest such as acute systemic toxicity, endocrine disruption, skin sensitization, and many others. ICE is publicly accessible at https://ice.ntp.niehs.nih.gov. https://doi.org/10.1289/EHP1759 PMID:28557712

Molgenis-impute: imputation pipeline in a box.

PubMed

Kanterakis, Alexandros; Deelen, Patrick; van Dijk, Freerk; Byelas, Heorhiy; Dijkstra, Martijn; Swertz, Morris A

2015-08-19

Genotype imputation is an important procedure in current genomic analysis such as genome-wide association studies, meta-analyses and fine mapping. Although high quality tools are available that perform the steps of this process, considerable effort and expertise is required to set up and run a best practice imputation pipeline, particularly for larger genotype datasets, where imputation has to scale out in parallel on computer clusters. Here we present MOLGENIS-impute, an 'imputation in a box' solution that seamlessly and transparently automates the set up and running of all the steps of the imputation process. These steps include genome build liftover (liftovering), genotype phasing with SHAPEIT2, quality control, sample and chromosomal chunking/merging, and imputation with IMPUTE2. MOLGENIS-impute builds on MOLGENIS-compute, a simple pipeline management platform for submission and monitoring of bioinformatics tasks in High Performance Computing (HPC) environments like local/cloud servers, clusters and grids. All the required tools, data and scripts are downloaded and installed in a single step. Researchers with diverse backgrounds and expertise have tested MOLGENIS-impute on different locations and imputed over 30,000 samples so far using the 1,000 Genomes Project and new Genome of the Netherlands data as the imputation reference. The tests have been performed on PBS/SGE clusters, cloud VMs and in a grid HPC environment. MOLGENIS-impute gives priority to the ease of setting up, configuring and running an imputation. It has minimal dependencies and wraps the pipeline in a simple command line interface, without sacrificing flexibility to adapt or limiting the options of underlying imputation tools. It does not require knowledge of a workflow system or programming, and is targeted at researchers who just want to apply best practices in imputation via simple commands. It is built on the MOLGENIS compute workflow framework to enable customization with additional computational steps or it can be included in other bioinformatics pipelines. It is available as open source from: https://github.com/molgenis/molgenis-imputation.

Grid-based platform for training in Earth Observation

NASA Astrophysics Data System (ADS)

Petcu, Dana; Zaharie, Daniela; Panica, Silviu; Frincu, Marc; Neagul, Marian; Gorgan, Dorian; Stefanut, Teodor

2010-05-01

GiSHEO platform [1] providing on-demand services for training and high education in Earth Observation is developed, in the frame of an ESA funded project through its PECS programme, to respond to the needs of powerful education resources in remote sensing field. It intends to be a Grid-based platform of which potential for experimentation and extensibility are the key benefits compared with a desktop software solution. Near-real time applications requiring simultaneous multiple short-time-response data-intensive tasks, as in the case of a short time training event, are the ones that are proved to be ideal for this platform. The platform is based on Globus Toolkit 4 facilities for security and process management, and on the clusters of four academic institutions involved in the project. The authorization uses a VOMS service. The main public services are the followings: the EO processing services (represented through special WSRF-type services); the workflow service exposing a particular workflow engine; the data indexing and discovery service for accessing the data management mechanisms; the processing services, a collection allowing easy access to the processing platform. The WSRF-type services for basic satellite image processing are reusing free image processing tools, OpenCV and GDAL. New algorithms and workflows were develop to tackle with challenging problems like detecting the underground remains of old fortifications, walls or houses. More details can be found in [2]. Composed services can be specified through workflows and are easy to be deployed. The workflow engine, OSyRIS (Orchestration System using a Rule based Inference Solution), is based on DROOLS, and a new rule-based workflow language, SILK (SImple Language for worKflow), has been built. Workflow creation in SILK can be done with or without a visual designing tools. The basics of SILK are the tasks and relations (rules) between them. It is similar with the SCUFL language, but not relying on XML in order to allow the introduction of more workflow specific issues. Moreover, an event-condition-action (ECA) approach allows a greater flexibility when expressing data and task dependencies, as well as the creation of adaptive workflows which can react to changes in the configuration of the Grid or in the workflow itself. Changes inside the grid are handled by creating specific rules which allow resource selection based on various task scheduling criteria. Modifications of the workflow are usually accomplished either by inserting or retracting at runtime rules belonging to it or by modifying the executor of the task in case a better one is found. The former implies changes in its structure while the latter does not necessarily mean changes of the resource but more precisely changes of the algorithm used for solving the task. More details can be found in [3]. Another important platform component is the data indexing and storage service, GDIS, providing features for data storage, indexing data using a specialized RDBMS, finding data by various conditions, querying external services and keeping track of temporary data generated by other components. The data storage component part of GDIS is responsible for storing the data by using available storage backends such as local disk file systems (ext3), local cluster storage (GFS) or distributed file systems (HDFS). A front-end GridFTP service is capable of interacting with the storage domains on behalf of the clients and in a uniform way and also enforces the security restrictions provided by other specialized services and related with data access. The data indexing is performed by PostGIS. An advanced and flexible interface for searching the project's geographical repository is built around a custom query language (LLQL - Lisp Like Query Language) designed to provide fine grained access to the data in the repository and to query external services (e.g. for exploiting the connection with GENESI-DR catalog). More details can be found in [4]. The Workload Management System (WMS) provides two types of resource managers. The first one will be based on Condor HTC and use Condor as a job manager for task dispatching and working nodes (for development purposes) while the second one will use GT4 GRAM (for production purposes). The WMS main component, the Grid Task Dispatcher (GTD), is responsible for the interaction with other internal services as the composition engine in order to facilitate access to the processing platform. Its main responsibilities are to receive tasks from the workflow engine or directly from user interface, to use a task description language (the ClassAd meta language in case of Condor HTC) for job units, to submit and check the status of jobs inside the workload management system and to retrieve job logs for debugging purposes. More details can be found in [4]. A particular component of the platform is eGLE, the eLearning environment. It provides the functionalities necessary to create the visual appearance of the lessons through the usage of visual containers like tools, patterns and templates. The teacher uses the platform for testing the already created lessons, as well as for developing new lesson resources, such as new images and workflows describing graph-based processing. The students execute the lessons or describe and experiment with new workflows or different data. The eGLE database includes several workflow-based lesson descriptions, teaching materials and lesson resources, selected satellite and spatial data. More details can be found in [5]. A first training event of using the platform was organized in September 2009 during 11th SYNASC symposium (links to the demos, testing interface, and exercises are available on project site [1]). The eGLE component was presented at 4th GPC conference in May 2009. Moreover, the functionality of the platform will be presented as demo in April 2010 at 5th EGEE User forum. References: [1] GiSHEO consortium, Project site, http://gisheo.info.uvt.ro [2] D. Petcu, D. Zaharie, M. Neagul, S. Panica, M. Frincu, D. Gorgan, T. Stefanut, V. Bacu, Remote Sensed Image Processing on Grids for Training in Earth Observation. In Image Processing, V. Kordic (ed.), In-Tech, January 2010. [3] M. Neagul, S. Panica, D. Petcu, D. Zaharie, D. Gorgan, Web and Grid Services for Training in Earth Observation, IDAACS 2009, IEEE Computer Press, 241-246 [4] M. Frincu, S. Panica, M. Neagul, D. Petcu, Gisheo: On Demand Grid Service Based Platform for EO Data Processing. HiperGrid 2009, Politehnica Press, 415-422. [5] D. Gorgan, T. Stefanut, V. Bacu, Grid Based Training Environment for Earth Observation, GPC 2009, LNCS 5529, 98-109

An evolving computational platform for biological mass spectrometry: workflows, statistics and data mining with MASSyPup64.

PubMed

Winkler, Robert

2015-01-01

In biological mass spectrometry, crude instrumental data need to be converted into meaningful theoretical models. Several data processing and data evaluation steps are required to come to the final results. These operations are often difficult to reproduce, because of too specific computing platforms. This effect, known as 'workflow decay', can be diminished by using a standardized informatic infrastructure. Thus, we compiled an integrated platform, which contains ready-to-use tools and workflows for mass spectrometry data analysis. Apart from general unit operations, such as peak picking and identification of proteins and metabolites, we put a strong emphasis on the statistical validation of results and Data Mining. MASSyPup64 includes e.g., the OpenMS/TOPPAS framework, the Trans-Proteomic-Pipeline programs, the ProteoWizard tools, X!Tandem, Comet and SpiderMass. The statistical computing language R is installed with packages for MS data analyses, such as XCMS/metaXCMS and MetabR. The R package Rattle provides a user-friendly access to multiple Data Mining methods. Further, we added the non-conventional spreadsheet program teapot for editing large data sets and a command line tool for transposing large matrices. Individual programs, console commands and modules can be integrated using the Workflow Management System (WMS) taverna. We explain the useful combination of the tools by practical examples: (1) A workflow for protein identification and validation, with subsequent Association Analysis of peptides, (2) Cluster analysis and Data Mining in targeted Metabolomics, and (3) Raw data processing, Data Mining and identification of metabolites in untargeted Metabolomics. Association Analyses reveal relationships between variables across different sample sets. We present its application for finding co-occurring peptides, which can be used for target proteomics, the discovery of alternative biomarkers and protein-protein interactions. Data Mining derived models displayed a higher robustness and accuracy for classifying sample groups in targeted Metabolomics than cluster analyses. Random Forest models do not only provide predictive models, which can be deployed for new data sets, but also the variable importance. We demonstrate that the later is especially useful for tracking down significant signals and affected pathways in untargeted Metabolomics. Thus, Random Forest modeling supports the unbiased search for relevant biological features in Metabolomics. Our results clearly manifest the importance of Data Mining methods to disclose non-obvious information in biological mass spectrometry . The application of a Workflow Management System and the integration of all required programs and data in a consistent platform makes the presented data analyses strategies reproducible for non-expert users. The simple remastering process and the Open Source licenses of MASSyPup64 (http://www.bioprocess.org/massypup/) enable the continuous improvement of the system.

An open-source job management framework for parameter-space exploration: OACIS

NASA Astrophysics Data System (ADS)

Murase, Y.; Uchitane, T.; Ito, N.

2017-11-01

We present an open-source software framework for parameter-space exporation, named OACIS, which is useful to manage vast amount of simulation jobs and results in a systematic way. Recent development of high-performance computers enabled us to explore parameter spaces comprehensively, however, in such cases, manual management of the workflow is practically impossible. OACIS is developed aiming at reducing the cost of these repetitive tasks when conducting simulations by automating job submissions and data management. In this article, an overview of OACIS as well as a getting started guide are presented.

BioImageXD: an open, general-purpose and high-throughput image-processing platform.

PubMed

Kankaanpää, Pasi; Paavolainen, Lassi; Tiitta, Silja; Karjalainen, Mikko; Päivärinne, Joacim; Nieminen, Jonna; Marjomäki, Varpu; Heino, Jyrki; White, Daniel J

2012-06-28

BioImageXD puts open-source computer science tools for three-dimensional visualization and analysis into the hands of all researchers, through a user-friendly graphical interface tuned to the needs of biologists. BioImageXD has no restrictive licenses or undisclosed algorithms and enables publication of precise, reproducible and modifiable workflows. It allows simple construction of processing pipelines and should enable biologists to perform challenging analyses of complex processes. We demonstrate its performance in a study of integrin clustering in response to selected inhibitors.

Thermal Remote Sensing with Uav-Based Workflows

NASA Astrophysics Data System (ADS)

Boesch, R.

2017-08-01

Climate change will have a significant influence on vegetation health and growth. Predictions of higher mean summer temperatures and prolonged summer draughts may pose a threat to agriculture areas and forest canopies. Rising canopy temperatures can be an indicator of plant stress because of the closure of stomata and a decrease in the transpiration rate. Thermal cameras are available for decades, but still often used for single image analysis, only in oblique view manner or with visual evaluations of video sequences. Therefore remote sensing using a thermal camera can be an important data source to understand transpiration processes. Photogrammetric workflows allow to process thermal images similar to RGB data. But low spatial resolution of thermal cameras, significant optical distortion and typically low contrast require an adapted workflow. Temperature distribution in forest canopies is typically completely unknown and less distinct than for urban or industrial areas, where metal constructions and surfaces yield high contrast and sharp edge information. The aim of this paper is to investigate the influence of interior camera orientation, tie point matching and ground control points on the resulting accuracy of bundle adjustment and dense cloud generation with a typically used photogrammetric workflow for UAVbased thermal imagery in natural environments.

Automating radiologist workflow, part 3: education and training.

PubMed

Reiner, Bruce

2008-12-01

The current model for radiologist education consists largely of mentorship during residency, followed by peer-to-peer training thereafter. The traditional focus of this radiologist education has historically been restricted to anatomy, pathology, and imaging modality. This "human" mentoring model becomes a limiting factor in the current practice environment because of rapid and dramatic changes in imaging and information technologies, along with the increased time demands placed on practicing radiologists. One novel way to address these burgeoning education and training challenges is to leverage technology, with the creation of user-specific and context-specific automated workflow templates. These automated templates would provide a low-stress, time-efficient, and easy-to-use equivalent of "computerized" mentoring. A radiologist could identify the workflow template of interest on the basis of the specific computer application, pathology, anatomy, or modality of interest. While the corresponding workflow template is activated, the radiologist "student" could effectively start and stop at areas of interest and use the functionality of an electronic wizard to identify additional educational resource of interest. An additional training feature of the technology is the ability to review "proven" cases for the purposes of establishing competence and credentialing.

gProcess and ESIP Platforms for Satellite Imagery Processing over the Grid

NASA Astrophysics Data System (ADS)

Bacu, Victor; Gorgan, Dorian; Rodila, Denisa; Pop, Florin; Neagu, Gabriel; Petcu, Dana

2010-05-01

The Environment oriented Satellite Data Processing Platform (ESIP) is developed through the SEE-GRID-SCI (SEE-GRID eInfrastructure for regional eScience) co-funded by the European Commission through FP7 [1]. The gProcess Platform [2] is a set of tools and services supporting the development and the execution over the Grid of the workflow based processing, and particularly the satelite imagery processing. The ESIP [3], [4] is build on top of the gProcess platform by adding a set of satellite image processing software modules and meteorological algorithms. The satellite images can reveal and supply important information on earth surface parameters, climate data, pollution level, weather conditions that can be used in different research areas. Generally, the processing algorithms of the satellite images can be decomposed in a set of modules that forms a graph representation of the processing workflow. Two types of workflows can be defined in the gProcess platform: abstract workflow (PDG - Process Description Graph), in which the user defines conceptually the algorithm, and instantiated workflow (iPDG - instantiated PDG), which is the mapping of the PDG pattern on particular satellite image and meteorological data [5]. The gProcess platform allows the definition of complex workflows by combining data resources, operators, services and sub-graphs. The gProcess platform is developed for the gLite middleware that is available in EGEE and SEE-GRID infrastructures [6]. gProcess exposes the specific functionality through web services [7]. The Editor Web Service retrieves information on available resources that are used to develop complex workflows (available operators, sub-graphs, services, supported resources, etc.). The Manager Web Service deals with resources management (uploading new resources such as workflows, operators, services, data, etc.) and in addition retrieves information on workflows. The Executor Web Service manages the execution of the instantiated workflows on the Grid infrastructure. In addition, this web service monitors the execution and generates statistical data that are important to evaluate performances and to optimize execution. The Viewer Web Service allows access to input and output data. To prove and to validate the utility of the gProcess and ESIP platforms there were developed the GreenView and GreenLand applications. The GreenView related functionality includes the refinement of some meteorological data such as temperature, and the calibration of the satellite images based on field measurements. The GreenLand application performs the classification of the satellite images by using a set of vegetation indices. The gProcess and ESIP platforms are used as well in GiSHEO project [8] to support the processing of Earth Observation data over the Grid in eGLE (GiSHEO eLearning Environment). Experiments of performance assessment were conducted and they have revealed that the workflow-based execution could improve the execution time of a satellite image processing algorithm [9]. It is not a reliable solution to execute all the workflow nodes on different machines. The execution of some nodes can be more time consuming and they will be performed in a longer time than other nodes. The total execution time will be affected because some nodes will slow down the execution. It is important to correctly balance the workflow nodes. Based on some optimization strategy the workflow nodes can be grouped horizontally, vertically or in a hybrid approach. In this way, those operators will be executed on one machine and also the data transfer between workflow nodes will be lower. The dynamic nature of the Grid infrastructure makes it more exposed to the occurrence of failures. These failures can occur at worker node, services availability, storage element, etc. Currently gProcess has support for some basic error prevention and error management solutions. In future, some more advanced error prevention and management solutions will be integrated in the gProcess platform. References [1] SEE-GRID-SCI Project, http://www.see-grid-sci.eu/ [2] Bacu V., Stefanut T., Rodila D., Gorgan D., Process Description Graph Composition by gProcess Platform. HiPerGRID - 3rd International Workshop on High Performance Grid Middleware, 28 May, Bucharest. Proceedings of CSCS-17 Conference, Vol.2., ISSN 2066-4451, pp. 423-430, (2009). [3] ESIP Platform, http://wiki.egee-see.org/index.php/JRA1_Commonalities [4] Gorgan D., Bacu V., Rodila D., Pop Fl., Petcu D., Experiments on ESIP - Environment oriented Satellite Data Processing Platform. SEE-GRID-SCI User Forum, 9-10 Dec 2009, Bogazici University, Istanbul, Turkey, ISBN: 978-975-403-510-0, pp. 157-166 (2009). [5] Radu, A., Bacu, V., Gorgan, D., Diagrammatic Description of Satellite Image Processing Workflow. Workshop on Grid Computing Applications Development (GridCAD) at the SYNASC Symposium, 28 September 2007, Timisoara, IEEE Computer Press, ISBN 0-7695-3078-8, 2007, pp. 341-348 (2007). [6] Gorgan D., Bacu V., Stefanut T., Rodila D., Mihon D., Grid based Satellite Image Processing Platform for Earth Observation Applications Development. IDAACS'2009 - IEEE Fifth International Workshop on "Intelligent Data Acquisition and Advanced Computing Systems: Technology and Applications", 21-23 September, Cosenza, Italy, IEEE Published in Computer Press, 247-252 (2009). [7] Rodila D., Bacu V., Gorgan D., Integration of Satellite Image Operators as Workflows in the gProcess Application. Proceedings of ICCP2009 - IEEE 5th International Conference on Intelligent Computer Communication and Processing, 27-29 Aug, 2009 Cluj-Napoca. ISBN: 978-1-4244-5007-7, pp. 355-358 (2009). [8] GiSHEO consortium, Project site, http://gisheo.info.uvt.ro [9] Bacu V., Gorgan D., Graph Based Evaluation of Satellite Imagery Processing over Grid. ISPDC 2008 - 7th International Symposium on Parallel and Distributed Computing, July 1-5, 2008, Krakow, Poland. IEEE Computer Society 2008, ISBN: 978-0-7695-3472-5, pp. 147-154.

A workflow to investigate exposure and pharmacokinetic influences on high-throughput in vitro chemical screening based on adverse outcome pathways, OpenTox USA 2015 Poster

EPA Science Inventory

Adverse outcome pathways (AOP) link known population outcomes to a molecular initiating event (MIE) that can be quantified using high-throughput in vitro methods. Practical application of AOPs in chemical-specific risk assessment requires consideration of exposure and absorption,...

A lightweight, flow-based toolkit for parallel and distributed bioinformatics pipelines

PubMed Central

2011-01-01

Background Bioinformatic analyses typically proceed as chains of data-processing tasks. A pipeline, or 'workflow', is a well-defined protocol, with a specific structure defined by the topology of data-flow interdependencies, and a particular functionality arising from the data transformations applied at each step. In computer science, the dataflow programming (DFP) paradigm defines software systems constructed in this manner, as networks of message-passing components. Thus, bioinformatic workflows can be naturally mapped onto DFP concepts. Results To enable the flexible creation and execution of bioinformatics dataflows, we have written a modular framework for parallel pipelines in Python ('PaPy'). A PaPy workflow is created from re-usable components connected by data-pipes into a directed acyclic graph, which together define nested higher-order map functions. The successive functional transformations of input data are evaluated on flexibly pooled compute resources, either local or remote. Input items are processed in batches of adjustable size, all flowing one to tune the trade-off between parallelism and lazy-evaluation (memory consumption). An add-on module ('NuBio') facilitates the creation of bioinformatics workflows by providing domain specific data-containers (e.g., for biomolecular sequences, alignments, structures) and functionality (e.g., to parse/write standard file formats). Conclusions PaPy offers a modular framework for the creation and deployment of parallel and distributed data-processing workflows. Pipelines derive their functionality from user-written, data-coupled components, so PaPy also can be viewed as a lightweight toolkit for extensible, flow-based bioinformatics data-processing. The simplicity and flexibility of distributed PaPy pipelines may help users bridge the gap between traditional desktop/workstation and grid computing. PaPy is freely distributed as open-source Python code at http://muralab.org/PaPy, and includes extensive documentation and annotated usage examples. PMID:21352538

Workflow for high-content, individual cell quantification of fluorescent markers from universal microscope data, supported by open source software.

PubMed

Stockwell, Simon R; Mittnacht, Sibylle

2014-12-16

Advances in understanding the control mechanisms governing the behavior of cells in adherent mammalian tissue culture models are becoming increasingly dependent on modes of single-cell analysis. Methods which deliver composite data reflecting the mean values of biomarkers from cell populations risk losing subpopulation dynamics that reflect the heterogeneity of the studied biological system. In keeping with this, traditional approaches are being replaced by, or supported with, more sophisticated forms of cellular assay developed to allow assessment by high-content microscopy. These assays potentially generate large numbers of images of fluorescent biomarkers, which enabled by accompanying proprietary software packages, allows for multi-parametric measurements per cell. However, the relatively high capital costs and overspecialization of many of these devices have prevented their accessibility to many investigators. Described here is a universally applicable workflow for the quantification of multiple fluorescent marker intensities from specific subcellular regions of individual cells suitable for use with images from most fluorescent microscopes. Key to this workflow is the implementation of the freely available Cell Profiler software(1) to distinguish individual cells in these images, segment them into defined subcellular regions and deliver fluorescence marker intensity values specific to these regions. The extraction of individual cell intensity values from image data is the central purpose of this workflow and will be illustrated with the analysis of control data from a siRNA screen for G1 checkpoint regulators in adherent human cells. However, the workflow presented here can be applied to analysis of data from other means of cell perturbation (e.g., compound screens) and other forms of fluorescence based cellular markers and thus should be useful for a wide range of laboratories.

A lightweight, flow-based toolkit for parallel and distributed bioinformatics pipelines.

PubMed

Cieślik, Marcin; Mura, Cameron

2011-02-25

Bioinformatic analyses typically proceed as chains of data-processing tasks. A pipeline, or 'workflow', is a well-defined protocol, with a specific structure defined by the topology of data-flow interdependencies, and a particular functionality arising from the data transformations applied at each step. In computer science, the dataflow programming (DFP) paradigm defines software systems constructed in this manner, as networks of message-passing components. Thus, bioinformatic workflows can be naturally mapped onto DFP concepts. To enable the flexible creation and execution of bioinformatics dataflows, we have written a modular framework for parallel pipelines in Python ('PaPy'). A PaPy workflow is created from re-usable components connected by data-pipes into a directed acyclic graph, which together define nested higher-order map functions. The successive functional transformations of input data are evaluated on flexibly pooled compute resources, either local or remote. Input items are processed in batches of adjustable size, all flowing one to tune the trade-off between parallelism and lazy-evaluation (memory consumption). An add-on module ('NuBio') facilitates the creation of bioinformatics workflows by providing domain specific data-containers (e.g., for biomolecular sequences, alignments, structures) and functionality (e.g., to parse/write standard file formats). PaPy offers a modular framework for the creation and deployment of parallel and distributed data-processing workflows. Pipelines derive their functionality from user-written, data-coupled components, so PaPy also can be viewed as a lightweight toolkit for extensible, flow-based bioinformatics data-processing. The simplicity and flexibility of distributed PaPy pipelines may help users bridge the gap between traditional desktop/workstation and grid computing. PaPy is freely distributed as open-source Python code at http://muralab.org/PaPy, and includes extensive documentation and annotated usage examples.

DOCKTITE-a highly versatile step-by-step workflow for covalent docking and virtual screening in the molecular operating environment.

PubMed

Scholz, Christoph; Knorr, Sabine; Hamacher, Kay; Schmidt, Boris

2015-02-23

The formation of a covalent bond with the target is essential for a number of successful drugs, yet tools for covalent docking without significant restrictions regarding warhead or receptor classes are rare and limited in use. In this work we present DOCKTITE, a highly versatile workflow for covalent docking in the Molecular Operating Environment (MOE) combining automated warhead screening, nucleophilic side chain attachment, pharmacophore-based docking, and a novel consensus scoring approach. The comprehensive validation study includes pose predictions of 35 protein/ligand complexes which resulted in a mean RMSD of 1.74 Å and a prediction rate of 71.4% with an RMSD below 2 Å, a virtual screening with an area under the curve (AUC) for the receiver operating characteristics (ROC) of 0.81, and a significant correlation between predicted and experimental binding affinities (ρ = 0.806, R(2) = 0.649, p < 0.005).

New Tools For Understanding Microbial Diversity Using High-throughput Sequence Data

NASA Astrophysics Data System (ADS)

Knight, R.; Hamady, M.; Liu, Z.; Lozupone, C.

2007-12-01

High-throughput sequencing techniques such as 454 are straining the limits of tools traditionally used to build trees, choose OTUs, and perform other essential sequencing tasks. We have developed a workflow for phylogenetic analysis of large-scale sequence data sets that combines existing tools, such as the Arb phylogeny package and the NAST multiple sequence alignment tool, with new methods for choosing and clustering OTUs and for performing phylogenetic community analysis with UniFrac. This talk discusses the cyberinfrastructure we are developing to support the human microbiome project, and the application of these workflows to analyze very large data sets that contrast the gut microbiota with a range of physical environments. These tools will ultimately help to define core and peripheral microbiomes in a range of environments, and will allow us to understand the physical and biotic factors that contribute most to differences in microbial diversity.

SigWin-detector: a Grid-enabled workflow for discovering enriched windows of genomic features related to DNA sequences.

PubMed

Inda, Márcia A; van Batenburg, Marinus F; Roos, Marco; Belloum, Adam S Z; Vasunin, Dmitry; Wibisono, Adianto; van Kampen, Antoine H C; Breit, Timo M

2008-08-08

Chromosome location is often used as a scaffold to organize genomic information in both the living cell and molecular biological research. Thus, ever-increasing amounts of data about genomic features are stored in public databases and can be readily visualized by genome browsers. To perform in silico experimentation conveniently with this genomics data, biologists need tools to process and compare datasets routinely and explore the obtained results interactively. The complexity of such experimentation requires these tools to be based on an e-Science approach, hence generic, modular, and reusable. A virtual laboratory environment with workflows, workflow management systems, and Grid computation are therefore essential. Here we apply an e-Science approach to develop SigWin-detector, a workflow-based tool that can detect significantly enriched windows of (genomic) features in a (DNA) sequence in a fast and reproducible way. For proof-of-principle, we utilize a biological use case to detect regions of increased and decreased gene expression (RIDGEs and anti-RIDGEs) in human transcriptome maps. We improved the original method for RIDGE detection by replacing the costly step of estimation by random sampling with a faster analytical formula for computing the distribution of the null hypothesis being tested and by developing a new algorithm for computing moving medians. SigWin-detector was developed using the WS-VLAM workflow management system and consists of several reusable modules that are linked together in a basic workflow. The configuration of this basic workflow can be adapted to satisfy the requirements of the specific in silico experiment. As we show with the results from analyses in the biological use case on RIDGEs, SigWin-detector is an efficient and reusable Grid-based tool for discovering windows enriched for features of a particular type in any sequence of values. Thus, SigWin-detector provides the proof-of-principle for the modular e-Science based concept of integrative bioinformatics experimentation.

Modernizing Earth and Space Science Modeling Workflows in the Big Data Era

NASA Astrophysics Data System (ADS)

Kinter, J. L.; Feigelson, E.; Walker, R. J.; Tino, C.

2017-12-01

Modeling is a major aspect of the Earth and space science research. The development of numerical models of the Earth system, planetary systems or astrophysical systems is essential to linking theory with observations. Optimal use of observations that are quite expensive to obtain and maintain typically requires data assimilation that involves numerical models. In the Earth sciences, models of the physical climate system are typically used for data assimilation, climate projection, and inter-disciplinary research, spanning applications from analysis of multi-sensor data sets to decision-making in climate-sensitive sectors with applications to ecosystems, hazards, and various biogeochemical processes. In space physics, most models are from first principles, require considerable expertise to run and are frequently modified significantly for each case study. The volume and variety of model output data from modeling Earth and space systems are rapidly increasing and have reached a scale where human interaction with data is prohibitively inefficient. A major barrier to progress is that modeling workflows isn't deemed by practitioners to be a design problem. Existing workflows have been created by a slow accretion of software, typically based on undocumented, inflexible scripts haphazardly modified by a succession of scientists and students not trained in modern software engineering methods. As a result, existing modeling workflows suffer from an inability to onboard new datasets into models; an inability to keep pace with accelerating data production rates; and irreproducibility, among other problems. These factors are creating an untenable situation for those conducting and supporting Earth system and space science. Improving modeling workflows requires investments in hardware, software and human resources. This paper describes the critical path issues that must be targeted to accelerate modeling workflows, including script modularization, parallelization, and automation in the near term, and longer term investments in virtualized environments for improved scalability, tolerance for lossy data compression, novel data-centric memory and storage technologies, and tools for peer reviewing, preserving and sharing workflows, as well as fundamental statistical and machine learning algorithms.

Scaling up ATLAS Event Service to production levels on opportunistic computing platforms

NASA Astrophysics Data System (ADS)

Benjamin, D.; Caballero, J.; Ernst, M.; Guan, W.; Hover, J.; Lesny, D.; Maeno, T.; Nilsson, P.; Tsulaia, V.; van Gemmeren, P.; Vaniachine, A.; Wang, F.; Wenaus, T.; ATLAS Collaboration

2016-10-01

Continued growth in public cloud and HPC resources is on track to exceed the dedicated resources available for ATLAS on the WLCG. Examples of such platforms are Amazon AWS EC2 Spot Instances, Edison Cray XC30 supercomputer, backfill at Tier 2 and Tier 3 sites, opportunistic resources at the Open Science Grid (OSG), and ATLAS High Level Trigger farm between the data taking periods. Because of specific aspects of opportunistic resources such as preemptive job scheduling and data I/O, their efficient usage requires workflow innovations provided by the ATLAS Event Service. Thanks to the finer granularity of the Event Service data processing workflow, the opportunistic resources are used more efficiently. We report on our progress in scaling opportunistic resource usage to double-digit levels in ATLAS production.

Uav Photgrammetric Workflows: a best Practice Guideline

NASA Astrophysics Data System (ADS)

Federman, A.; Santana Quintero, M.; Kretz, S.; Gregg, J.; Lengies, M.; Ouimet, C.; Laliberte, J.

2017-08-01

The increasing commercialization of unmanned aerial vehicles (UAVs) has opened the possibility of performing low-cost aerial image acquisition for the documentation of cultural heritage sites through UAV photogrammetry. The flying of UAVs in Canada is regulated through Transport Canada and requires a Special Flight Operations Certificate (SFOC) in order to fly. Various image acquisition techniques have been explored in this review, as well as well software used to register the data. A general workflow procedure has been formulated based off of the literature reviewed. A case study example of using UAV photogrammetry at Prince of Wales Fort is discussed, specifically in relation to the data acquisition and processing. Some gaps in the literature reviewed highlight the need for streamlining the SFOC application process, and incorporating UAVs into cultural heritage documentation courses.

OpenHealth Platform for Interactive Contextualization of Population Health Open Data.

PubMed

Almeida, Jonas S; Hajagos, Janos; Crnosija, Ivan; Kurc, Tahsin; Saltz, Mary; Saltz, Joel

The financial incentives for data science applications leading to improved health outcomes, such as DSRIP (bit.ly/dsrip), are well-aligned with the broad adoption of Open Data by State and Federal agencies. This creates entirely novel opportunities for analytical applications that make exclusive use of the pervasive Web Computing platform. The framework described here explores this new avenue to contextualize Health data in a manner that relies exclusively on the native JavaScript interpreter and data processing resources of the ubiquitous Web Browser. The OpenHealth platform is made publicly available, and is publicly hosted with version control and open source, at https://github.com/mathbiol/openHealth. The different data/analytics workflow architectures explored are accompanied with live applications ranging from DSRIP, such as Hospital Inpatient Prevention Quality Indicators at http://bit.ly/pqiSuffolk, to The Cancer Genome Atlas (TCGA) as illustrated by http://bit.ly/tcgascopeGBM.

Scientific Workflows + Provenance = Better (Meta-)Data Management

NASA Astrophysics Data System (ADS)

Ludaescher, B.; Cuevas-Vicenttín, V.; Missier, P.; Dey, S.; Kianmajd, P.; Wei, Y.; Koop, D.; Chirigati, F.; Altintas, I.; Belhajjame, K.; Bowers, S.

2013-12-01

The origin and processing history of an artifact is known as its provenance. Data provenance is an important form of metadata that explains how a particular data product came about, e.g., how and when it was derived in a computational process, which parameter settings and input data were used, etc. Provenance information provides transparency and helps to explain and interpret data products. Other common uses and applications of provenance include quality control, data curation, result debugging, and more generally, 'reproducible science'. Scientific workflow systems (e.g. Kepler, Taverna, VisTrails, and others) provide controlled environments for developing computational pipelines with built-in provenance support. Workflow results can then be explained in terms of workflow steps, parameter settings, input data, etc. using provenance that is automatically captured by the system. Scientific workflows themselves provide a user-friendly abstraction of the computational process and are thus a form of ('prospective') provenance in their own right. The full potential of provenance information is realized when combining workflow-level information (prospective provenance) with trace-level information (retrospective provenance). To this end, the DataONE Provenance Working Group (ProvWG) has developed an extension of the W3C PROV standard, called D-PROV. Whereas PROV provides a 'least common denominator' for exchanging and integrating provenance information, D-PROV adds new 'observables' that described workflow-level information (e.g., the functional steps in a pipeline), as well as workflow-specific trace-level information ( timestamps for each workflow step executed, the inputs and outputs used, etc.) Using examples, we will demonstrate how the combination of prospective and retrospective provenance provides added value in managing scientific data. The DataONE ProvWG is also developing tools based on D-PROV that allow scientists to get more mileage from provenance metadata. DataONE is a federation of member nodes that store data and metadata for discovery and access. By enriching metadata with provenance information, search and reuse of data is enhanced, and the 'social life' of data (being the product of many workflow runs, different people, etc.) is revealed. We are currently prototyping a provenance repository (PBase) to demonstrate what can be achieved with advanced provenance queries. The ProvExplorer and ProPub tools support advanced ad-hoc querying and visualization of provenance as well as customized provenance publications (e.g., to address privacy issues, or to focus provenance to relevant details). In a parallel line of work, we are exploring ways to add provenance support to widely-used scripting platforms (e.g. R and Python) and then expose that information via D-PROV.

BioVLAB-MMIA: a cloud environment for microRNA and mRNA integrated analysis (MMIA) on Amazon EC2.

PubMed

Lee, Hyungro; Yang, Youngik; Chae, Heejoon; Nam, Seungyoon; Choi, Donghoon; Tangchaisin, Patanachai; Herath, Chathura; Marru, Suresh; Nephew, Kenneth P; Kim, Sun

2012-09-01

MicroRNAs, by regulating the expression of hundreds of target genes, play critical roles in developmental biology and the etiology of numerous diseases, including cancer. As a vast amount of microRNA expression profile data are now publicly available, the integration of microRNA expression data sets with gene expression profiles is a key research problem in life science research. However, the ability to conduct genome-wide microRNA-mRNA (gene) integration currently requires sophisticated, high-end informatics tools, significant expertise in bioinformatics and computer science to carry out the complex integration analysis. In addition, increased computing infrastructure capabilities are essential in order to accommodate large data sets. In this study, we have extended the BioVLAB cloud workbench to develop an environment for the integrated analysis of microRNA and mRNA expression data, named BioVLAB-MMIA. The workbench facilitates computations on the Amazon EC2 and S3 resources orchestrated by the XBaya Workflow Suite. The advantages of BioVLAB-MMIA over the web-based MMIA system include: 1) readily expanded as new computational tools become available; 2) easily modifiable by re-configuring graphic icons in the workflow; 3) on-demand cloud computing resources can be used on an "as needed" basis; 4) distributed orchestration supports complex and long running workflows asynchronously. We believe that BioVLAB-MMIA will be an easy-to-use computing environment for researchers who plan to perform genome-wide microRNA-mRNA (gene) integrated analysis tasks.

Metadata Management on the SCEC PetaSHA Project: Helping Users Describe, Discover, Understand, and Use Simulation Data in a Large-Scale Scientific Collaboration

NASA Astrophysics Data System (ADS)

Okaya, D.; Deelman, E.; Maechling, P.; Wong-Barnum, M.; Jordan, T. H.; Meyers, D.

2007-12-01

Large scientific collaborations, such as the SCEC Petascale Cyberfacility for Physics-based Seismic Hazard Analysis (PetaSHA) Project, involve interactions between many scientists who exchange ideas and research results. These groups must organize, manage, and make accessible their community materials of observational data, derivative (research) results, computational products, and community software. The integration of scientific workflows as a paradigm to solve complex computations provides advantages of efficiency, reliability, repeatability, choices, and ease of use. The underlying resource needed for a scientific workflow to function and create discoverable and exchangeable products is the construction, tracking, and preservation of metadata. In the scientific workflow environment there is a two-tier structure of metadata. Workflow-level metadata and provenance describe operational steps, identity of resources, execution status, and product locations and names. Domain-level metadata essentially define the scientific meaning of data, codes and products. To a large degree the metadata at these two levels are separate. However, between these two levels is a subset of metadata produced at one level but is needed by the other. This crossover metadata suggests that some commonality in metadata handling is needed. SCEC researchers are collaborating with computer scientists at SDSC, the USC Information Sciences Institute, and Carnegie Mellon Univ. in order to perform earthquake science using high-performance computational resources. A primary objective of the "PetaSHA" collaboration is to perform physics-based estimations of strong ground motion associated with real and hypothetical earthquakes located within Southern California. Construction of 3D earth models, earthquake representations, and numerical simulation of seismic waves are key components of these estimations. Scientific workflows are used to orchestrate the sequences of scientific tasks and to access distributed computational facilities such as the NSF TeraGrid. Different types of metadata are produced and captured within the scientific workflows. One workflow within PetaSHA ("Earthworks") performs a linear sequence of tasks with workflow and seismological metadata preserved. Downstream scientific codes ingest these metadata produced by upstream codes. The seismological metadata uses attribute-value pairing in plain text; an identified need is to use more advanced handling methods. Another workflow system within PetaSHA ("Cybershake") involves several complex workflows in order to perform statistical analysis of ground shaking due to thousands of hypothetical but plausible earthquakes. Metadata management has been challenging due to its construction around a number of legacy scientific codes. We describe difficulties arising in the scientific workflow due to the lack of this metadata and suggest corrective steps, which in some cases include the cultural shift of domain science programmers coding for metadata.

Enabling the democratization of the genomics revolution with a fully integrated web-based bioinformatics platform

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Po-E; Lo, Chien -Chi; Anderson, Joseph J.

Continued advancements in sequencing technologies have fueled the development of new sequencing applications and promise to flood current databases with raw data. A number of factors prevent the seamless and easy use of these data, including the breadth of project goals, the wide array of tools that individually perform fractions of any given analysis, the large number of associated software/hardware dependencies, and the detailed expertise required to perform these analyses. To address these issues, we have developed an intuitive web-based environment with a wide assortment of integrated and cutting-edge bioinformatics tools in pre-configured workflows. These workflows, coupled with the easemore » of use of the environment, provide even novice next-generation sequencing users with the ability to perform many complex analyses with only a few mouse clicks and, within the context of the same environment, to visualize and further interrogate their results. As a result, this bioinformatics platform is an initial attempt at Empowering the Development of Genomics Expertise (EDGE) in a wide range of applications for microbial research.« less

Enabling the democratization of the genomics revolution with a fully integrated web-based bioinformatics platform

PubMed Central

Li, Po-E; Lo, Chien-Chi; Anderson, Joseph J.; Davenport, Karen W.; Bishop-Lilly, Kimberly A.; Xu, Yan; Ahmed, Sanaa; Feng, Shihai; Mokashi, Vishwesh P.; Chain, Patrick S.G.

2017-01-01

Continued advancements in sequencing technologies have fueled the development of new sequencing applications and promise to flood current databases with raw data. A number of factors prevent the seamless and easy use of these data, including the breadth of project goals, the wide array of tools that individually perform fractions of any given analysis, the large number of associated software/hardware dependencies, and the detailed expertise required to perform these analyses. To address these issues, we have developed an intuitive web-based environment with a wide assortment of integrated and cutting-edge bioinformatics tools in pre-configured workflows. These workflows, coupled with the ease of use of the environment, provide even novice next-generation sequencing users with the ability to perform many complex analyses with only a few mouse clicks and, within the context of the same environment, to visualize and further interrogate their results. This bioinformatics platform is an initial attempt at Empowering the Development of Genomics Expertise (EDGE) in a wide range of applications for microbial research. PMID:27899609

Enabling the democratization of the genomics revolution with a fully integrated web-based bioinformatics platform

DOE PAGES

Li, Po-E; Lo, Chien -Chi; Anderson, Joseph J.; ...

2016-11-24

Continued advancements in sequencing technologies have fueled the development of new sequencing applications and promise to flood current databases with raw data. A number of factors prevent the seamless and easy use of these data, including the breadth of project goals, the wide array of tools that individually perform fractions of any given analysis, the large number of associated software/hardware dependencies, and the detailed expertise required to perform these analyses. To address these issues, we have developed an intuitive web-based environment with a wide assortment of integrated and cutting-edge bioinformatics tools in pre-configured workflows. These workflows, coupled with the easemore » of use of the environment, provide even novice next-generation sequencing users with the ability to perform many complex analyses with only a few mouse clicks and, within the context of the same environment, to visualize and further interrogate their results. As a result, this bioinformatics platform is an initial attempt at Empowering the Development of Genomics Expertise (EDGE) in a wide range of applications for microbial research.« less

Design and Execution of make-like, distributed Analyses based on Spotify’s Pipelining Package Luigi

NASA Astrophysics Data System (ADS)

Erdmann, M.; Fischer, B.; Fischer, R.; Rieger, M.

2017-10-01

In high-energy particle physics, workflow management systems are primarily used as tailored solutions in dedicated areas such as Monte Carlo production. However, physicists performing data analyses are usually required to steer their individual workflows manually which is time-consuming and often leads to undocumented relations between particular workloads. We present a generic analysis design pattern that copes with the sophisticated demands of end-to-end HEP analyses and provides a make-like execution system. It is based on the open-source pipelining package Luigi which was developed at Spotify and enables the definition of arbitrary workloads, so-called Tasks, and the dependencies between them in a lightweight and scalable structure. Further features are multi-user support, automated dependency resolution and error handling, central scheduling, and status visualization in the web. In addition to already built-in features for remote jobs and file systems like Hadoop and HDFS, we added support for WLCG infrastructure such as LSF and CREAM job submission, as well as remote file access through the Grid File Access Library. Furthermore, we implemented automated resubmission functionality, software sandboxing, and a command line interface with auto-completion for a convenient working environment. For the implementation of a t \\overline{{{t}}} H cross section measurement, we created a generic Python interface that provides programmatic access to all external information such as datasets, physics processes, statistical models, and additional files and values. In summary, the setup enables the execution of the entire analysis in a parallelized and distributed fashion with a single command.

QMachine: commodity supercomputing in web browsers

PubMed Central

2014-01-01

Background Ongoing advancements in cloud computing provide novel opportunities in scientific computing, especially for distributed workflows. Modern web browsers can now be used as high-performance workstations for querying, processing, and visualizing genomics’ “Big Data” from sources like The Cancer Genome Atlas (TCGA) and the International Cancer Genome Consortium (ICGC) without local software installation or configuration. The design of QMachine (QM) was driven by the opportunity to use this pervasive computing model in the context of the Web of Linked Data in Biomedicine. Results QM is an open-sourced, publicly available web service that acts as a messaging system for posting tasks and retrieving results over HTTP. The illustrative application described here distributes the analyses of 20 Streptococcus pneumoniae genomes for shared suffixes. Because all analytical and data retrieval tasks are executed by volunteer machines, few server resources are required. Any modern web browser can submit those tasks and/or volunteer to execute them without installing any extra plugins or programs. A client library provides high-level distribution templates including MapReduce. This stark departure from the current reliance on expensive server hardware running “download and install” software has already gathered substantial community interest, as QM received more than 2.2 million API calls from 87 countries in 12 months. Conclusions QM was found adequate to deliver the sort of scalable bioinformatics solutions that computation- and data-intensive workflows require. Paradoxically, the sandboxed execution of code by web browsers was also found to enable them, as compute nodes, to address critical privacy concerns that characterize biomedical environments. PMID:24913605

Selection and implementation of a distributed phased archive for a multivendor incremental approach to PACS

NASA Astrophysics Data System (ADS)

Smith, Edward M.; Wandtke, John; Robinson, Arvin E.

1999-07-01

The selection criteria for the archive were based on the objectives of the Medical Information, Communication and Archive System (MICAS), a multi-vendor incremental approach to PACS. These objectives include interoperability between all components, seamless integration of the Radiology Information System (RIS) with MICAS and eventually other hospital databases, all components must demonstrate DICOM compliance prior to acceptance and automated workflow that can be programmed to meet changes in the healthcare environment. The long-term multi-modality archive is being implemented in 3 or more phases with the first phase designed to provide a 12 to 18 month storage solution. This decision was made because the cost per GB of storage is rapidly decreasing and the speed at which data can be retrieved is increasing with time. The open-solution selected allows incorporation of leading edge, 'best of breed' hardware and software and provides maximum jukeboxes, provides maximum flexibility of workflow both within and outside of radiology. The selected solution is media independent, supports multiple jukeboxes, provides expandable storage capacity and will provide redundancy and fault tolerance at minimal cost. Some of the required attributes of the archive include scalable archive strategy, virtual image database with global query and object-oriented database. The selection process took approximately 10 months with Cemax-Icon being the vendor selected. Prior to signing a purchase order, Cemax-Icon performed a site survey, agreed upon the acceptance test protocol and provided a written guarantee of connectivity between their archive and the imaging modalities and other MICAS components.

Common Patterns with End-to-end Interoperability for Data Access

NASA Astrophysics Data System (ADS)

Gallagher, J.; Potter, N.; Jones, M. B.

2010-12-01

At first glance, using common storage formats and open standards should be enough to ensure interoperability between data servers and client applications, but that is often not the case. In the REAP (Realtime Environment for Analytical Processing; NSF #0619060) project we integrated access to data from OPeNDAP servers into the Kepler workflow system and found that, as in previous cases, we spent the bulk of our effort addressing the twin issues of data model compatibility and integration strategies. Implementing seamless data access between a remote data source and a client application (data sink) can be broken down into two kinds of issues. First, the solution must address any differences in the data models used by the data source (OPeNDAP) and the data sink (the Kepler workflow system). If these models match completely, there is little work to be done. However, that is rarely the case. To map OPeNDAP's data model to Kepler's, we used two techniques (ignoring trivial conversions): On-the-fly type mapping and out-of-band communication. Type conversion takes place both for data and metadata because Kepler requires a priori knowledge of some aspects (e.g., syntactic metadata) of the data to build a workflow. In addition, OPeNDAP's constraint expression syntax was used to send out-of-band information to restrict the data requested from the server, facilitating changes in the returned data's type. This technique provides a way for users to exert fine-grained control over the data request, a potentially useful technique, at the cost of requiring that users understand a little about the data source's processing capabilities. The second set of issues for end-to-end data access are integration strategies. OPeNDAP provides several different tools for bringing data into an application: C++, C and Java libraries that provide functions for newly written software; The netCDF library which enables existing applications to read from servers using an older interface; and simple file transfers. These options affect seamlessness in that they represent tradeoffs in new development (required for the first option) with cumbersome extra user actions (required by the last option). While the middle option, adding new functionality to an existing library (netCDF), is very appealing because practice has shown that it can be very effective over a wide range of clients, it's very hard to build these libraries because correctly writing a new implementation of an existing API that preserves the original's exact semantics can be a daunting task. In the example discussed here, we developed a new module for Kepler using OPeNDAP's Java API. This provided a way to leverage internal optimizations for data organization in Kepler and we felt that outweighed the additional cost of new development and the need for users to learn how to use a new Kepler module. While common storage formats and open standards play an important role in data access, our work with the Kepler workflow system reinforces the experience that matching the data models of the data server (source) and user client (sink) and choosing the most appropriate integration strategy are critical to achieving interoperability.

A Formalisation of Adaptable Pervasive Flows

NASA Astrophysics Data System (ADS)

Bucchiarone, Antonio; Lafuente, Alberto Lluch; Marconi, Annapaola; Pistore, Marco

Adaptable Pervasive Flows is a novel workflow-based paradigm for the design and execution of pervasive applications, where dynamic workflows situated in the real world are able to modify their execution in order to adapt to changes in their environment. In this paper, we study a formalisation of such flows by means of a formal flow language. More precisely, we define APFoL (Adaptable Pervasive Flow Language) and formalise its textual notation by encoding it in Blite, a formalisation of WS-BPEL. The encoding in Blite equips the language with a formal semantics and enables the use of automated verification techniques. We illustrate the approach with an example of a Warehouse Case Study.

Service-oriented workflow to efficiently and automatically fulfill products in a highly individualized web and mobile environment

NASA Astrophysics Data System (ADS)

Qiao, Mu

2015-03-01

Service Oriented Architecture1 (SOA) is widely used in building flexible and scalable web sites and services. In most of the web or mobile photo book and gifting business space, the products ordered are highly variable without a standard template that one can substitute texts or images from similar to that of commercial variable data printing. In this paper, the author describes a SOA workflow in a multi-sites, multi-product lines fulfillment system where three major challenges are addressed: utilization of hardware and equipment, highly automation with fault recovery, and highly scalable and flexible with order volume fluctuation.

GeolOkit 1.0: a new Open Source, Cross-Platform software for geological data visualization in Google Earth environment

NASA Astrophysics Data System (ADS)

Triantafyllou, Antoine; Bastin, Christophe; Watlet, Arnaud

2016-04-01

GIS software suites are today's essential tools to gather and visualise geological data, to apply spatial and temporal analysis and in fine, to create and share interactive maps for further geosciences' investigations. For these purposes, we developed GeolOkit: an open-source, freeware and lightweight software, written in Python, a high-level, cross-platform programming language. GeolOkit software is accessible through a graphical user interface, designed to run in parallel with Google Earth. It is a super user-friendly toolbox that allows 'geo-users' to import their raw data (e.g. GPS, sample locations, structural data, field pictures, maps), to use fast data analysis tools and to plot these one into Google Earth environment using KML code. This workflow requires no need of any third party software, except Google Earth itself. GeolOkit comes with large number of geosciences' labels, symbols, colours and placemarks and may process : (i) multi-points data, (ii) contours via several interpolations methods, (iii) discrete planar and linear structural data in 2D or 3D supporting large range of structures input format, (iv) clustered stereonets and rose diagram, (v) drawn cross-sections as vertical sections, (vi) georeferenced maps and vectors, (vii) field pictures using either geo-tracking metadata from a camera built-in GPS module, or the same-day track of an external GPS. We are looking for you to discover all the functionalities of GeolOkit software. As this project is under development, we are definitely looking to discussions regarding your proper needs, your ideas and contributions to GeolOkit project.

The Five 'R's' for Developing Trusted Software Frameworks to increase confidence in, and maximise reuse of, Open Source Software.

NASA Astrophysics Data System (ADS)

Fraser, Ryan; Gross, Lutz; Wyborn, Lesley; Evans, Ben; Klump, Jens

2015-04-01

Recent investments in HPC, cloud and Petascale data stores, have dramatically increased the scale and resolution that earth science challenges can now be tackled. These new infrastructures are highly parallelised and to fully utilise them and access the large volumes of earth science data now available, a new approach to software stack engineering needs to be developed. The size, complexity and cost of the new infrastructures mean any software deployed has to be reliable, trusted and reusable. Increasingly software is available via open source repositories, but these usually only enable code to be discovered and downloaded. As a user it is hard for a scientist to judge the suitability and quality of individual codes: rarely is there information on how and where codes can be run, what the critical dependencies are, and in particular, on the version requirements and licensing of the underlying software stack. A trusted software framework is proposed to enable reliable software to be discovered, accessed and then deployed on multiple hardware environments. More specifically, this framework will enable those who generate the software, and those who fund the development of software, to gain credit for the effort, IP, time and dollars spent, and facilitate quantification of the impact of individual codes. For scientific users, the framework delivers reviewed and benchmarked scientific software with mechanisms to reproduce results. The trusted framework will have five separate, but connected components: Register, Review, Reference, Run, and Repeat. 1) The Register component will facilitate discovery of relevant software from multiple open source code repositories. The registration process of the code should include information about licensing, hardware environments it can be run on, define appropriate validation (testing) procedures and list the critical dependencies. 2) The Review component is targeting on the verification of the software typically against a set of benchmark cases. This will be achieved by linking the code in the software framework to peer review forums such as Mozilla Science or appropriate Journals (e.g. Geoscientific Model Development Journal) to assist users to know which codes to trust. 3) Referencing will be accomplished by linking the Software Framework to groups such as Figshare or ImpactStory that help disseminate and measure the impact of scientific research, including program code. 4) The Run component will draw on information supplied in the registration process, benchmark cases described in the review and relevant information to instantiate the scientific code on the selected environment. 5) The Repeat component will tap into existing Provenance Workflow engines that will automatically capture information that relate to a particular run of that software, including identification of all input and output artefacts, and all elements and transactions within that workflow. The proposed trusted software framework will enable users to rapidly discover and access reliable code, reduce the time to deploy it and greatly facilitate sharing, reuse and reinstallation of code. Properly designed it could enable an ability to scale out to massively parallel systems and be accessed nationally/ internationally for multiple use cases, including Supercomputer centres, cloud facilities, and local computers.

The ISB Cancer Genomics Cloud: A Flexible Cloud-Based Platform for Cancer Genomics Research.

PubMed

Reynolds, Sheila M; Miller, Michael; Lee, Phyliss; Leinonen, Kalle; Paquette, Suzanne M; Rodebaugh, Zack; Hahn, Abigail; Gibbs, David L; Slagel, Joseph; Longabaugh, William J; Dhankani, Varsha; Reyes, Madelyn; Pihl, Todd; Backus, Mark; Bookman, Matthew; Deflaux, Nicole; Bingham, Jonathan; Pot, David; Shmulevich, Ilya

2017-11-01

The ISB Cancer Genomics Cloud (ISB-CGC) is one of three pilot projects funded by the National Cancer Institute to explore new approaches to computing on large cancer datasets in a cloud environment. With a focus on Data as a Service, the ISB-CGC offers multiple avenues for accessing and analyzing The Cancer Genome Atlas, TARGET, and other important references such as GENCODE and COSMIC using the Google Cloud Platform. The open approach allows researchers to choose approaches best suited to the task at hand: from analyzing terabytes of data using complex workflows to developing new analysis methods in common languages such as Python, R, and SQL; to using an interactive web application to create synthetic patient cohorts and to explore the wealth of available genomic data. Links to resources and documentation can be found at www.isb-cgc.org Cancer Res; 77(21); e7-10. ©2017 AACR . ©2017 American Association for Cancer Research.

Using CyberShake Workflows to Manage Big Seismic Hazard Data on Large-Scale Open-Science HPC Resources

NASA Astrophysics Data System (ADS)

Callaghan, S.; Maechling, P. J.; Juve, G.; Vahi, K.; Deelman, E.; Jordan, T. H.

2015-12-01

The CyberShake computational platform, developed by the Southern California Earthquake Center (SCEC), is an integrated collection of scientific software and middleware that performs 3D physics-based probabilistic seismic hazard analysis (PSHA) for Southern California. CyberShake integrates large-scale and high-throughput research codes to produce probabilistic seismic hazard curves for individual locations of interest and hazard maps for an entire region. A recent CyberShake calculation produced about 500,000 two-component seismograms for each of 336 locations, resulting in over 300 million synthetic seismograms in a Los Angeles-area probabilistic seismic hazard model. CyberShake calculations require a series of scientific software programs. Early computational stages produce data used as inputs by later stages, so we describe CyberShake calculations using a workflow definition language. Scientific workflow tools automate and manage the input and output data and enable remote job execution on large-scale HPC systems. To satisfy the requests of broad impact users of CyberShake data, such as seismologists, utility companies, and building code engineers, we successfully completed CyberShake Study 15.4 in April and May 2015, calculating a 1 Hz urban seismic hazard map for Los Angeles. We distributed the calculation between the NSF Track 1 system NCSA Blue Waters, the DOE Leadership-class system OLCF Titan, and USC's Center for High Performance Computing. This study ran for over 5 weeks, burning about 1.1 million node-hours and producing over half a petabyte of data. The CyberShake Study 15.4 results doubled the maximum simulated seismic frequency from 0.5 Hz to 1.0 Hz as compared to previous studies, representing a factor of 16 increase in computational complexity. We will describe how our workflow tools supported splitting the calculation across multiple systems. We will explain how we modified CyberShake software components, including GPU implementations and migrating from file-based communication to MPI messaging, to greatly reduce the I/O demands and node-hour requirements of CyberShake. We will also present performance metrics from CyberShake Study 15.4, and discuss challenges that producers of Big Data on open-science HPC resources face moving forward.

An Improved Publication Process for the UMVF.

PubMed

Renard, Jean-Marie; Brunetaud, Jean-Marc; Cuggia, Marc; Darmoni, Stephan; Lebeux, Pierre; Beuscart, Régis

2005-01-01

The "Université Médicale Virtuelle Francophone" (UMVF) is a federation of French medical schools. Its main goal is to share the production and use of pedagogic medical resources generated by academic medical teachers. We developed an Open-Source application based upon a workflow system which provides an improved publication process for the UMVF. For teachers, the tool permits easy and efficient upload of new educational resources. For web masters it provides a mechanism to easily locate and validate the resources. For both the teachers and the web masters, the utility provides the control and communication functions that define a workflow system.For all users, students in particular, the application improves the value of the UMVF repository by providing an easy way to find a detailed description of a resource and to check any resource from the UMVF to ascertain its quality and integrity, even if the resource is an old deprecated version. The server tier of the application is used to implement the main workflow functionalities and is deployed on certified UMVF servers using the PHP language, an LDAP directory and an SQL database. The client tier of the application provides both the workflow and the search and check functionalities and is implemented using a Java applet through a W3C compliant web browser. A unique signature for each resource, was needed to provide security functionality and is implemented using the MD5 Digest algorithm. The testing performed by Rennes and Lille verified the functionality and conformity with our specifications.

TCGA Workflow: Analyze cancer genomics and epigenomics data using Bioconductor packages

PubMed Central

Bontempi, Gianluca; Ceccarelli, Michele; Noushmehr, Houtan

2016-01-01

Biotechnological advances in sequencing have led to an explosion of publicly available data via large international consortia such as The Cancer Genome Atlas (TCGA), The Encyclopedia of DNA Elements (ENCODE), and The NIH Roadmap Epigenomics Mapping Consortium (Roadmap). These projects have provided unprecedented opportunities to interrogate the epigenome of cultured cancer cell lines as well as normal and tumor tissues with high genomic resolution. The Bioconductor project offers more than 1,000 open-source software and statistical packages to analyze high-throughput genomic data. However, most packages are designed for specific data types (e.g. expression, epigenetics, genomics) and there is no one comprehensive tool that provides a complete integrative analysis of the resources and data provided by all three public projects. A need to create an integration of these different analyses was recently proposed. In this workflow, we provide a series of biologically focused integrative analyses of different molecular data. We describe how to download, process and prepare TCGA data and by harnessing several key Bioconductor packages, we describe how to extract biologically meaningful genomic and epigenomic data. Using Roadmap and ENCODE data, we provide a work plan to identify biologically relevant functional epigenomic elements associated with cancer. To illustrate our workflow, we analyzed two types of brain tumors: low-grade glioma (LGG) versus high-grade glioma (glioblastoma multiform or GBM). This workflow introduces the following Bioconductor packages: AnnotationHub, ChIPSeeker, ComplexHeatmap, pathview, ELMER, GAIA, MINET, RTCGAToolbox,  TCGAbiolinks. PMID:28232861

TCGA Workflow: Analyze cancer genomics and epigenomics data using Bioconductor packages.

PubMed

Silva, Tiago C; Colaprico, Antonio; Olsen, Catharina; D'Angelo, Fulvio; Bontempi, Gianluca; Ceccarelli, Michele; Noushmehr, Houtan

2016-01-01

Biotechnological advances in sequencing have led to an explosion of publicly available data via large international consortia such as The Cancer Genome Atlas (TCGA), The Encyclopedia of DNA Elements (ENCODE), and The NIH Roadmap Epigenomics Mapping Consortium (Roadmap). These projects have provided unprecedented opportunities to interrogate the epigenome of cultured cancer cell lines as well as normal and tumor tissues with high genomic resolution. The Bioconductor project offers more than 1,000 open-source software and statistical packages to analyze high-throughput genomic data. However, most packages are designed for specific data types (e.g. expression, epigenetics, genomics) and there is no one comprehensive tool that provides a complete integrative analysis of the resources and data provided by all three public projects. A need to create an integration of these different analyses was recently proposed. In this workflow, we provide a series of biologically focused integrative analyses of different molecular data. We describe how to download, process and prepare TCGA data and by harnessing several key Bioconductor packages, we describe how to extract biologically meaningful genomic and epigenomic data. Using Roadmap and ENCODE data, we provide a work plan to identify biologically relevant functional epigenomic elements associated with cancer. To illustrate our workflow, we analyzed two types of brain tumors: low-grade glioma (LGG) versus high-grade glioma (glioblastoma multiform or GBM). This workflow introduces the following Bioconductor packages: AnnotationHub, ChIPSeeker, ComplexHeatmap, pathview, ELMER, GAIA, MINET, RTCGAToolbox,  TCGAbiolinks.

COMPASS: a suite of pre- and post-search proteomics software tools for OMSSA

PubMed Central

Wenger, Craig D.; Phanstiel, Douglas H.; Lee, M. Violet; Bailey, Derek J.; Coon, Joshua J.

2011-01-01

Here we present the Coon OMSSA Proteomic Analysis Software Suite (COMPASS): a free and open-source software pipeline for high-throughput analysis of proteomics data, designed around the Open Mass Spectrometry Search Algorithm. We detail a synergistic set of tools for protein database generation, spectral reduction, peptide false discovery rate analysis, peptide quantitation via isobaric labeling, protein parsimony and protein false discovery rate analysis, and protein quantitation. We strive for maximum ease of use, utilizing graphical user interfaces and working with data files in the original instrument vendor format. Results are stored in plain text comma-separated values files, which are easy to view and manipulate with a text editor or spreadsheet program. We illustrate the operation and efficacy of COMPASS through the use of two LC–MS/MS datasets. The first is a dataset of a highly annotated mixture of standard proteins and manually validated contaminants that exhibits the identification workflow. The second is a dataset of yeast peptides, labeled with isobaric stable isotope tags and mixed in known ratios, to demonstrate the quantitative workflow. For these two datasets, COMPASS performs equivalently or better than the current de facto standard, the Trans-Proteomic Pipeline. PMID:21298793

Implementation of a departmental picture archiving and communication system: a productivity and cost analysis.

PubMed

Macyszyn, Luke; Lega, Brad; Bohman, Leif-Erik; Latefi, Ahmad; Smith, Michelle J; Malhotra, Neil R; Welch, William; Grady, Sean M

2013-09-01

Digital radiology enhances productivity and results in long-term cost savings. However, the viewing, storage, and sharing of outside imaging studies on compact discs at ambulatory offices and hospitals pose a number of unique challenges to a surgeon's efficiency and clinical workflow. To improve the efficiency and clinical workflow of an academic neurosurgical practice when evaluating patients with outside radiological studies. Open-source software and commercial hardware were used to design and implement a departmental picture archiving and communications system (PACS). The implementation of a departmental PACS system significantly improved productivity and enhanced collaboration in a variety of clinical settings. Using published data on the rate of information technology problems associated with outside studies on compact discs, this system produced a cost savings ranging from $6250 to $33600 and from $43200 to $72000 for 2 cohorts, urgent transfer and spine clinic patients, respectively, therefore justifying the costs of the system in less than a year. The implementation of a departmental PACS system using open-source software is straightforward and cost-effective and results in significant gains in surgeon productivity when evaluating patients with outside imaging studies.

A Web Interface for Eco System Modeling

NASA Astrophysics Data System (ADS)

McHenry, K.; Kooper, R.; Serbin, S. P.; LeBauer, D. S.; Desai, A. R.; Dietze, M. C.

2012-12-01

We have developed the Predictive Ecosystem Analyzer (PEcAn) as an open-source scientific workflow system and ecoinformatics toolbox that manages the flow of information in and out of regional-scale terrestrial biosphere models, facilitates heterogeneous data assimilation, tracks data provenance, and enables more effective feedback between models and field research. The over-arching goal of PEcAn is to make otherwise complex analyses transparent, repeatable, and accessible to a diverse array of researchers, allowing both novice and expert users to focus on using the models to examine complex ecosystems rather than having to deal with complex computer system setup and configuration questions in order to run the models. Through the developed web interface we hide much of the data and model details and allow the user to simply select locations, ecosystem models, and desired data sources as inputs to the model. Novice users are guided by the web interface through setting up a model execution and plotting the results. At the same time expert users are given enough freedom to modify specific parameters before the model gets executed. This will become more important as more and more models are added to the PEcAn workflow as well as more and more data that will become available as NEON comes online. On the backend we support the execution of potentially computationally expensive models on different High Performance Computers (HPC) and/or clusters. The system can be configured with a single XML file that gives it the flexibility needed for configuring and running the different models on different systems using a combination of information stored in a database as well as pointers to files on the hard disk. While the web interface usually creates this configuration file, expert users can still directly edit it to fine tune the configuration.. Once a workflow is finished the web interface will allow for the easy creation of plots over result data while also allowing the user to download the results for further processing. The current workflow in the web interface is a simple linear workflow, but will be expanded to allow for more complex workflows. We are working with Kepler and Cyberintegrator to allow for these more complex workflows as well as collecting provenance of the workflow being executed. This provenance regarding model executions is stored in a database along with the derived results. All of this information is then accessible using the BETY database web frontend. The PEcAn interface.

[Multimodal document management in radiotherapy].

PubMed

Fahrner, H; Kirrmann, S; Röhner, F; Schmucker, M; Hall, M; Heinemann, F

2013-12-01

After incorporating treatment planning and the organisational model of treatment planning in the operating schedule system (BAS, "Betriebsablaufsystem"), complete document qualities were embedded in the digital environment. The aim of this project was to integrate all documents independent of their source (paper-bound or digital) and to make content from the BAS available in a structured manner. As many workflow steps as possible should be automated, e.g. assigning a document to a patient in the BAS. Additionally it must be guaranteed that at all times it could be traced who, when, how and from which source documents were imported into the departmental system. Furthermore work procedures should be changed that the documentation conducted either directly in the departmental system or from external systems can be incorporated digitally and paper document can be completely avoided (e.g. documents such as treatment certificate, treatment plans or documentation). It was a further aim, if possible, to automate the removal of paper documents from the departmental work flow, or even to make such paper documents superfluous. In this way patient letters for follow-up appointments should automatically generated from the BAS. Similarly patient record extracts in the form of PDF files should be enabled, e.g. for controlling purposes. The available document qualities were analysed in detail by a multidisciplinary working group (BAS-AG) and after this examination and assessment of the possibility of modelling in our departmental workflow (BAS) they were transcribed into a flow diagram. The gathered specifications were implemented in a test environment by the clinical and administrative IT group of the department of radiation oncology and subsequent to a detailed analysis introduced into clinical routine. The department has succeeded under the conditions of the aforementioned criteria to embed all relevant documents in the departmental workflow via continuous processes. Since the completion of the concepts and the implementation in our test environment 15,000 documents were introduced into the departmental workflow following routine approval. Furthermore approximately 5000 appointment letters for patient aftercare per year were automatically generated by the BAS. In addition patient record extracts in the form of PDF files for the medical services of the healthcare insurer can be generated.

XML schemas for common bioinformatic data types and their application in workflow systems.

PubMed

Seibel, Philipp N; Krüger, Jan; Hartmeier, Sven; Schwarzer, Knut; Löwenthal, Kai; Mersch, Henning; Dandekar, Thomas; Giegerich, Robert

2006-11-06

Today, there is a growing need in bioinformatics to combine available software tools into chains, thus building complex applications from existing single-task tools. To create such workflows, the tools involved have to be able to work with each other's data--therefore, a common set of well-defined data formats is needed. Unfortunately, current bioinformatic tools use a great variety of heterogeneous formats. Acknowledging the need for common formats, the Helmholtz Open BioInformatics Technology network (HOBIT) identified several basic data types used in bioinformatics and developed appropriate format descriptions, formally defined by XML schemas, and incorporated them in a Java library (BioDOM). These schemas currently cover sequence, sequence alignment, RNA secondary structure and RNA secondary structure alignment formats in a form that is independent of any specific program, thus enabling seamless interoperation of different tools. All XML formats are available at http://bioschemas.sourceforge.net, the BioDOM library can be obtained at http://biodom.sourceforge.net. The HOBIT XML schemas and the BioDOM library simplify adding XML support to newly created and existing bioinformatic tools, enabling these tools to interoperate seamlessly in workflow scenarios.

Challenges and opportunities of open data in ecology.

PubMed

Reichman, O J; Jones, Matthew B; Schildhauer, Mark P

2011-02-11

Ecology is a synthetic discipline benefiting from open access to data from the earth, life, and social sciences. Technological challenges exist, however, due to the dispersed and heterogeneous nature of these data. Standardization of methods and development of robust metadata can increase data access but are not sufficient. Reproducibility of analyses is also important, and executable workflows are addressing this issue by capturing data provenance. Sociological challenges, including inadequate rewards for sharing data, must also be resolved. The establishment of well-curated, federated data repositories will provide a means to preserve data while promoting attribution and acknowledgement of its use.

A Web application for the management of clinical workflow in image-guided and adaptive proton therapy for prostate cancer treatments.

PubMed

Yeung, Daniel; Boes, Peter; Ho, Meng Wei; Li, Zuofeng

2015-05-08

Image-guided radiotherapy (IGRT), based on radiopaque markers placed in the prostate gland, was used for proton therapy of prostate patients. Orthogonal X-rays and the IBA Digital Image Positioning System (DIPS) were used for setup correction prior to treatment and were repeated after treatment delivery. Following a rationale for margin estimates similar to that of van Herk,(1) the daily post-treatment DIPS data were analyzed to determine if an adaptive radiotherapy plan was necessary. A Web application using ASP.NET MVC5, Entity Framework, and an SQL database was designed to automate this process. The designed features included state-of-the-art Web technologies, a domain model closely matching the workflow, a database-supporting concurrency and data mining, access to the DIPS database, secured user access and roles management, and graphing and analysis tools. The Model-View-Controller (MVC) paradigm allowed clean domain logic, unit testing, and extensibility. Client-side technologies, such as jQuery, jQuery Plug-ins, and Ajax, were adopted to achieve a rich user environment and fast response. Data models included patients, staff, treatment fields and records, correction vectors, DIPS images, and association logics. Data entry, analysis, workflow logics, and notifications were implemented. The system effectively modeled the clinical workflow and IGRT process.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aderholdt, Ferrol; Caldwell, Blake A.; Hicks, Susan Elaine

High performance computing environments are often used for a wide variety of workloads ranging from simulation, data transformation and analysis, and complex workflows to name just a few. These systems may process data at various security levels but in so doing are often enclaved at the highest security posture. This approach places significant restrictions on the users of the system even when processing data at a lower security level and exposes data at higher levels of confidentiality to a much broader population than otherwise necessary. The traditional approach of isolation, while effective in establishing security enclaves poses significant challenges formore » the use of shared infrastructure in HPC environments. This report details current state-of-the-art in reconfigurable network enclaving through Software Defined Networking (SDN) and Network Function Virtualization (NFV) and their applicability to secure enclaves in HPC environments. SDN and NFV methods are based on a solid foundation of system wide virtualization. The purpose of which is very straight forward, the system administrator can deploy networks that are more amenable to customer needs, and at the same time achieve increased scalability making it easier to increase overall capacity as needed without negatively affecting functionality. The network administration of both the server system and the virtual sub-systems is simplified allowing control of the infrastructure through well-defined APIs (Application Programming Interface). While SDN and NFV technologies offer significant promise in meeting these goals, they also provide the ability to address a significant component of the multi-tenant challenge in HPC environments, namely resource isolation. Traditional HPC systems are built upon scalable high-performance networking technologies designed to meet specific application requirements. Dynamic isolation of resources within these environments has remained difficult to achieve. SDN and NFV methodology provide us with relevant concepts and available open standards based APIs that isolate compute and storage resources within an otherwise common networking infrastructure. Additionally, the integration of the networking APIs within larger system frameworks such as OpenStack provide the tools necessary to establish isolated enclaves dynamically allowing the benefits of HPC while providing a controlled security structure surrounding these systems.« less

eTOXlab, an open source modeling framework for implementing predictive models in production environments.

PubMed

Carrió, Pau; López, Oriol; Sanz, Ferran; Pastor, Manuel

2015-01-01

Computational models based in Quantitative-Structure Activity Relationship (QSAR) methodologies are widely used tools for predicting the biological properties of new compounds. In many instances, such models are used as a routine in the industry (e.g. food, cosmetic or pharmaceutical industry) for the early assessment of the biological properties of new compounds. However, most of the tools currently available for developing QSAR models are not well suited for supporting the whole QSAR model life cycle in production environments. We have developed eTOXlab; an open source modeling framework designed to be used at the core of a self-contained virtual machine that can be easily deployed in production environments, providing predictions as web services. eTOXlab consists on a collection of object-oriented Python modules with methods mapping common tasks of standard modeling workflows. This framework allows building and validating QSAR models as well as predicting the properties of new compounds using either a command line interface or a graphic user interface (GUI). Simple models can be easily generated by setting a few parameters, while more complex models can be implemented by overriding pieces of the original source code. eTOXlab benefits from the object-oriented capabilities of Python for providing high flexibility: any model implemented using eTOXlab inherits the features implemented in the parent model, like common tools and services or the automatic exposure of the models as prediction web services. The particular eTOXlab architecture as a self-contained, portable prediction engine allows building models with confidential information within corporate facilities, which can be safely exported and used for prediction without disclosing the structures of the training series. The software presented here provides full support to the specific needs of users that want to develop, use and maintain predictive models in corporate environments. The technologies used by eTOXlab (web services, VM, object-oriented programming) provide an elegant solution to common practical issues; the system can be installed easily in heterogeneous environments and integrates well with other software. Moreover, the system provides a simple and safe solution for building models with confidential structures that can be shared without disclosing sensitive information.

BioVeL: a virtual laboratory for data analysis and modelling in biodiversity science and ecology.

PubMed

Hardisty, Alex R; Bacall, Finn; Beard, Niall; Balcázar-Vargas, Maria-Paula; Balech, Bachir; Barcza, Zoltán; Bourlat, Sarah J; De Giovanni, Renato; de Jong, Yde; De Leo, Francesca; Dobor, Laura; Donvito, Giacinto; Fellows, Donal; Guerra, Antonio Fernandez; Ferreira, Nuno; Fetyukova, Yuliya; Fosso, Bruno; Giddy, Jonathan; Goble, Carole; Güntsch, Anton; Haines, Robert; Ernst, Vera Hernández; Hettling, Hannes; Hidy, Dóra; Horváth, Ferenc; Ittzés, Dóra; Ittzés, Péter; Jones, Andrew; Kottmann, Renzo; Kulawik, Robert; Leidenberger, Sonja; Lyytikäinen-Saarenmaa, Päivi; Mathew, Cherian; Morrison, Norman; Nenadic, Aleksandra; de la Hidalga, Abraham Nieva; Obst, Matthias; Oostermeijer, Gerard; Paymal, Elisabeth; Pesole, Graziano; Pinto, Salvatore; Poigné, Axel; Fernandez, Francisco Quevedo; Santamaria, Monica; Saarenmaa, Hannu; Sipos, Gergely; Sylla, Karl-Heinz; Tähtinen, Marko; Vicario, Saverio; Vos, Rutger Aldo; Williams, Alan R; Yilmaz, Pelin

2016-10-20

Making forecasts about biodiversity and giving support to policy relies increasingly on large collections of data held electronically, and on substantial computational capability and capacity to analyse, model, simulate and predict using such data. However, the physically distributed nature of data resources and of expertise in advanced analytical tools creates many challenges for the modern scientist. Across the wider biological sciences, presenting such capabilities on the Internet (as "Web services") and using scientific workflow systems to compose them for particular tasks is a practical way to carry out robust "in silico" science. However, use of this approach in biodiversity science and ecology has thus far been quite limited. BioVeL is a virtual laboratory for data analysis and modelling in biodiversity science and ecology, freely accessible via the Internet. BioVeL includes functions for accessing and analysing data through curated Web services; for performing complex in silico analysis through exposure of R programs, workflows, and batch processing functions; for on-line collaboration through sharing of workflows and workflow runs; for experiment documentation through reproducibility and repeatability; and for computational support via seamless connections to supporting computing infrastructures. We developed and improved more than 60 Web services with significant potential in many different kinds of data analysis and modelling tasks. We composed reusable workflows using these Web services, also incorporating R programs. Deploying these tools into an easy-to-use and accessible 'virtual laboratory', free via the Internet, we applied the workflows in several diverse case studies. We opened the virtual laboratory for public use and through a programme of external engagement we actively encouraged scientists and third party application and tool developers to try out the services and contribute to the activity. Our work shows we can deliver an operational, scalable and flexible Internet-based virtual laboratory to meet new demands for data processing and analysis in biodiversity science and ecology. In particular, we have successfully integrated existing and popular tools and practices from different scientific disciplines to be used in biodiversity and ecological research.

Implementation of Cyberinfrastructure and Data Management Workflow for a Large-Scale Sensor Network

NASA Astrophysics Data System (ADS)

Jones, A. S.; Horsburgh, J. S.

2014-12-01

Monitoring with in situ environmental sensors and other forms of field-based observation presents many challenges for data management, particularly for large-scale networks consisting of multiple sites, sensors, and personnel. The availability and utility of these data in addressing scientific questions relies on effective cyberinfrastructure that facilitates transformation of raw sensor data into functional data products. It also depends on the ability of researchers to share and access the data in useable formats. In addition to addressing the challenges presented by the quantity of data, monitoring networks need practices to ensure high data quality, including procedures and tools for post processing. Data quality is further enhanced if practitioners are able to track equipment, deployments, calibrations, and other events related to site maintenance and associate these details with observational data. In this presentation we will describe the overall workflow that we have developed for research groups and sites conducting long term monitoring using in situ sensors. Features of the workflow include: software tools to automate the transfer of data from field sites to databases, a Python-based program for data quality control post-processing, a web-based application for online discovery and visualization of data, and a data model and web interface for managing physical infrastructure. By automating the data management workflow, the time from collection to analysis is reduced and sharing and publication is facilitated. The incorporation of metadata standards and descriptions and the use of open-source tools enhances the sustainability and reusability of the data. We will describe the workflow and tools that we have developed in the context of the iUTAH (innovative Urban Transitions and Aridregion Hydrosustainability) monitoring network. The iUTAH network consists of aquatic and climate sensors deployed in three watersheds to monitor Gradients Along Mountain to Urban Transitions (GAMUT). The variety of environmental sensors and the multi-watershed, multi-institutional nature of the network necessitate a well-planned and efficient workflow for acquiring, managing, and sharing sensor data, which should be useful for similar large-scale and long-term networks.

A lightweight messaging-based distributed processing and workflow execution framework for real-time and big data analysis

NASA Astrophysics Data System (ADS)

Laban, Shaban; El-Desouky, Aly

2014-05-01

To achieve a rapid, simple and reliable parallel processing of different types of tasks and big data processing on any compute cluster, a lightweight messaging-based distributed applications processing and workflow execution framework model is proposed. The framework is based on Apache ActiveMQ and Simple (or Streaming) Text Oriented Message Protocol (STOMP). ActiveMQ , a popular and powerful open source persistence messaging and integration patterns server with scheduler capabilities, acts as a message broker in the framework. STOMP provides an interoperable wire format that allows framework programs to talk and interact between each other and ActiveMQ easily. In order to efficiently use the message broker a unified message and topic naming pattern is utilized to achieve the required operation. Only three Python programs and simple library, used to unify and simplify the implementation of activeMQ and STOMP protocol, are needed to use the framework. A watchdog program is used to monitor, remove, add, start and stop any machine and/or its different tasks when necessary. For every machine a dedicated one and only one zoo keeper program is used to start different functions or tasks, stompShell program, needed for executing the user required workflow. The stompShell instances are used to execute any workflow jobs based on received message. A well-defined, simple and flexible message structure, based on JavaScript Object Notation (JSON), is used to build any complex workflow systems. Also, JSON format is used in configuration, communication between machines and programs. The framework is platform independent. Although, the framework is built using Python the actual workflow programs or jobs can be implemented by any programming language. The generic framework can be used in small national data centres for processing seismological and radionuclide data received from the International Data Centre (IDC) of the Preparatory Commission for the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO). Also, it is possible to extend the use of the framework in monitoring the IDC pipeline. The detailed design, implementation,conclusion and future work of the proposed framework will be presented.

Making Sense of Complexity with FRE, a Scientific Workflow System for Climate Modeling (Invited)

NASA Astrophysics Data System (ADS)

Langenhorst, A. R.; Balaji, V.; Yakovlev, A.

2010-12-01

A workflow is a description of a sequence of activities that is both precise and comprehensive. Capturing the workflow of climate experiments provides a record which can be queried or compared, and allows reproducibility of the experiments - sometimes even to the bit level of the model output. This reproducibility helps to verify the integrity of the output data, and enables easy perturbation experiments. GFDL's Flexible Modeling System Runtime Environment (FRE) is a production-level software project which defines and implements building blocks of the workflow as command line tools. The scientific, numerical and technical input needed to complete the workflow of an experiment is recorded in an experiment description file in XML format. Several key features add convenience and automation to the FRE workflow: ● Experiment inheritance makes it possible to define a new experiment with only a reference to the parent experiment and the parameters to override. ● Testing is a basic element of the FRE workflow: experiments define short test runs which are verified before the main experiment is run, and a set of standard experiments are verified with new code releases. ● FRE is flexible enough to support short runs with mere megabytes of data, to high-resolution experiments that run on thousands of processors for months, producing terabytes of output data. Experiments run in segments of model time; after each segment, the state is saved and the model can be checkpointed at that level. Segment length is defined by the user, but the number of segments per system job is calculated to fit optimally in the batch scheduler requirements. FRE provides job control across multiple segments, and tools to monitor and alter the state of long-running experiments. ● Experiments are entered into a Curator Database, which stores query-able metadata about the experiment and the experiment's output. ● FRE includes a set of standardized post-processing functions as well as the ability to incorporate user-level functions. FRE post-processing can take us all the way to the preparing of graphical output for a scientific audience, and publication of data on a public portal. ● Recent FRE development includes incorporating a distributed workflow to support remote computing.

Designing Collaborative Developmental Standards by Refactoring of the Earth Science Models, Libraries, Workflows and Frameworks.

NASA Astrophysics Data System (ADS)

Mirvis, E.; Iredell, M.

2015-12-01

The operational (OPS) NOAA National Centers for Environmental Prediction (NCEP) suite, traditionally, consist of a large set of multi- scale HPC models, workflows, scripts, tools and utilities, which are very much depending on the variety of the additional components. Namely, this suite utilizes a unique collection of the in-house developed 20+ shared libraries (NCEPLIBS), certain versions of the 3-rd party libraries (like netcdf, HDF, ESMF, jasper, xml etc.), HPC workflow tool within dedicated (sometimes even vendors' customized) HPC system homogeneous environment. This domain and site specific, accompanied with NCEP's product- driven large scale real-time data operations complicates NCEP collaborative development tremendously by reducing chances to replicate this OPS environment anywhere else. The NOAA/NCEP's Environmental Modeling Center (EMC) missions to develop and improve numerical weather, climate, hydrological and ocean prediction through the partnership with the research community. Realizing said difficulties, lately, EMC has been taken an innovative approach to improve flexibility of the HPC environment by building the elements and a foundation for NCEP OPS functionally equivalent environment (FEE), which can be used to ease the external interface constructs as well. Aiming to reduce turnaround time of the community code enhancements via Research-to-Operations (R2O) cycle, EMC developed and deployed several project sub-set standards that already paved the road to NCEP OPS implementation standards. In this topic we will discuss the EMC FEE for O2R requirements and approaches in collaborative standardization, including NCEPLIBS FEE and models code version control paired with the models' derived customized HPC modules and FEE footprints. We will share NCEP/EMC experience and potential in the refactoring of EMC development processes, legacy codes and in securing model source code quality standards by using combination of the Eclipse IDE, integrated with the reverse engineering tools/APIs. We will also inform on collaborative efforts in the restructuring of the NOAA Environmental Modeling System (NEMS) - the multi- model and coupling framework, and transitioning FEE verification methodology.

US Army Research Laboratory Joint Interagency Field Experimentation 15-2 Final Report

DTIC Science & Technology

2015-12-01

February 2015, at Alameda Island, California. Advanced text analytics capabilities were demonstrated in a logically coherent workflow pipeline that... text processing capabilities allowed the targeted use of a persistent imagery sensor for rapid detection of mission- critical events. The creation of...a very large text database from open source data provides a relevant and unclassified foundation for continued development of text -processing

The Scientific Filesystem

PubMed Central

Sochat, Vanessa

2018-01-01

Abstract Background Here, we present the Scientific Filesystem (SCIF), an organizational format that supports exposure of executables and metadata for discoverability of scientific applications. The format includes a known filesystem structure, a definition for a set of environment variables describing it, and functions for generation of the variables and interaction with the libraries, metadata, and executables located within. SCIF makes it easy to expose metadata, multiple environments, installation steps, files, and entry points to render scientific applications consistent, modular, and discoverable. A SCIF can be installed on a traditional host or in a container technology such as Docker or Singularity. We start by reviewing the background and rationale for the SCIF, followed by an overview of the specification and the different levels of internal modules (“apps”) that the organizational format affords. Finally, we demonstrate that SCIF is useful by implementing and discussing several use cases that improve user interaction and understanding of scientific applications. SCIF is released along with a client and integration in the Singularity 2.4 software to quickly install and interact with SCIF. When used inside of a reproducible container, a SCIF is a recipe for reproducibility and introspection of the functions and users that it serves. Results We use SCIF to evaluate container software, provide metrics, serve scientific workflows, and execute a primary function under different contexts. To encourage collaboration and sharing of applications, we developed tools along with an open source, version-controlled, tested, and programmatically accessible web infrastructure. SCIF and associated resources are available at https://sci-f.github.io. The ease of using SCIF, especially in the context of containers, offers promise for scientists’ work to be self-documenting and programatically parseable for maximum reproducibility. SCIF opens up an abstraction from underlying programming languages and packaging logic to work with scientific applications, opening up new opportunities for scientific software development. PMID:29718213

Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

PubMed

Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor

2016-01-01

In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation.

A suite of R packages for web-enabled modeling and analysis of surface waters

NASA Astrophysics Data System (ADS)

Read, J. S.; Winslow, L. A.; Nüst, D.; De Cicco, L.; Walker, J. I.

2014-12-01

Researchers often create redundant methods for downloading, manipulating, and analyzing data from online resources. Moreover, the reproducibility of science can be hampered by complicated and voluminous data, lack of time for documentation and long-term maintenance of software, and fear of exposing programming skills. The combination of these factors can encourage unshared one-off programmatic solutions instead of openly provided reusable methods. Federal and academic researchers in the water resources and informatics domains have collaborated to address these issues. The result of this collaboration is a suite of modular R packages that can be used independently or as elements in reproducible analytical workflows. These documented and freely available R packages were designed to fill basic needs for the effective use of water data: the retrieval of time-series and spatial data from web resources (dataRetrieval, geoknife), performing quality assurance and quality control checks of these data with robust statistical methods (sensorQC), the creation of useful data derivatives (including physically- and biologically-relevant indices; GDopp, LakeMetabolizer), and the execution and evaluation of models (glmtools, rLakeAnalyzer). Here, we share details and recommendations for the collaborative coding process, and highlight the benefits of an open-source tool development pattern with a popular programming language in the water resources discipline (such as R). We provide examples of reproducible science driven by large volumes of web-available data using these tools, explore benefits of accessing packages as standardized web processing services (WPS) and present a working platform that allows domain experts to publish scientific algorithms in a service-oriented architecture (WPS4R). We assert that in the era of open data, tools that leverage these data should also be freely shared, transparent, and developed in an open innovation environment.

SHIWA Services for Workflow Creation and Sharing in Hydrometeorolog

NASA Astrophysics Data System (ADS)

Terstyanszky, Gabor; Kiss, Tamas; Kacsuk, Peter; Sipos, Gergely

2014-05-01

Researchers want to run scientific experiments on Distributed Computing Infrastructures (DCI) to access large pools of resources and services. To run these experiments requires specific expertise that they may not have. Workflows can hide resources and services as a virtualisation layer providing a user interface that researchers can use. There are many scientific workflow systems but they are not interoperable. To learn a workflow system and create workflows may require significant efforts. Considering these efforts it is not reasonable to expect that researchers will learn new workflow systems if they want to run workflows developed in other workflow systems. To overcome it requires creating workflow interoperability solutions to allow workflow sharing. The FP7 'Sharing Interoperable Workflow for Large-Scale Scientific Simulation on Available DCIs' (SHIWA) project developed the Coarse-Grained Interoperability concept (CGI). It enables recycling and sharing workflows of different workflow systems and executing them on different DCIs. SHIWA developed the SHIWA Simulation Platform (SSP) to implement the CGI concept integrating three major components: the SHIWA Science Gateway, the workflow engines supported by the CGI concept and DCI resources where workflows are executed. The science gateway contains a portal, a submission service, a workflow repository and a proxy server to support the whole workflow life-cycle. The SHIWA Portal allows workflow creation, configuration, execution and monitoring through a Graphical User Interface using the WS-PGRADE workflow system as the host workflow system. The SHIWA Repository stores the formal description of workflows and workflow engines plus executables and data needed to execute them. It offers a wide-range of browse and search operations. To support non-native workflow execution the SHIWA Submission Service imports the workflow and workflow engine from the SHIWA Repository. This service either invokes locally or remotely pre-deployed workflow engines or submits workflow engines with the workflow to local or remote resources to execute workflows. The SHIWA Proxy Server manages certificates needed to execute the workflows on different DCIs. Currently SSP supports sharing of ASKALON, Galaxy, GWES, Kepler, LONI Pipeline, MOTEUR, Pegasus, P-GRADE, ProActive, Triana, Taverna and WS-PGRADE workflows. Further workflow systems can be added to the simulation platform as required by research communities. The FP7 'Building a European Research Community through Interoperable Workflows and Data' (ER-flow) project disseminates the achievements of the SHIWA project to build workflow user communities across Europe. ER-flow provides application supports to research communities within (Astrophysics, Computational Chemistry, Heliophysics and Life Sciences) and beyond (Hydrometeorology and Seismology) to develop, share and run workflows through the simulation platform. The simulation platform supports four usage scenarios: creating and publishing workflows in the repository, searching and selecting workflows in the repository, executing non-native workflows and creating and running meta-workflows. The presentation will outline the CGI concept, the SHIWA Simulation Platform, the ER-flow usage scenarios and how the Hydrometeorology research community runs simulations on SSP.

The Open Data Repositorys Data Publisher

NASA Technical Reports Server (NTRS)

Stone, N.; Lafuente, B.; Downs, R. T.; Blake, D.; Bristow, T.; Fonda, M.; Pires, A.

2015-01-01

Data management and data publication are becoming increasingly important components of researcher's workflows. The complexity of managing data, publishing data online, and archiving data has not decreased significantly even as computing access and power has greatly increased. The Open Data Repository's Data Publisher software strives to make data archiving, management, and publication a standard part of a researcher's workflow using simple, web-based tools and commodity server hardware. The publication engine allows for uploading, searching, and display of data with graphing capabilities and downloadable files. Access is controlled through a robust permissions system that can control publication at the field level and can be granted to the general public or protected so that only registered users at various permission levels receive access. Data Publisher also allows researchers to subscribe to meta-data standards through a plugin system, embargo data publication at their discretion, and collaborate with other researchers through various levels of data sharing. As the software matures, semantic data standards will be implemented to facilitate machine reading of data and each database will provide a REST application programming interface for programmatic access. Additionally, a citation system will allow snapshots of any data set to be archived and cited for publication while the data itself can remain living and continuously evolve beyond the snapshot date. The software runs on a traditional LAMP (Linux, Apache, MySQL, PHP) server and is available on GitHub (http://github.com/opendatarepository) under a GPLv2 open source license. The goal of the Open Data Repository is to lower the cost and training barrier to entry so that any researcher can easily publish their data and ensure it is archived for posterity.

Quantitative Image Feature Engine (QIFE): an Open-Source, Modular Engine for 3D Quantitative Feature Extraction from Volumetric Medical Images.

PubMed

Echegaray, Sebastian; Bakr, Shaimaa; Rubin, Daniel L; Napel, Sandy

2017-10-06

The aim of this study was to develop an open-source, modular, locally run or server-based system for 3D radiomics feature computation that can be used on any computer system and included in existing workflows for understanding associations and building predictive models between image features and clinical data, such as survival. The QIFE exploits various levels of parallelization for use on multiprocessor systems. It consists of a managing framework and four stages: input, pre-processing, feature computation, and output. Each stage contains one or more swappable components, allowing run-time customization. We benchmarked the engine using various levels of parallelization on a cohort of CT scans presenting 108 lung tumors. Two versions of the QIFE have been released: (1) the open-source MATLAB code posted to Github, (2) a compiled version loaded in a Docker container, posted to DockerHub, which can be easily deployed on any computer. The QIFE processed 108 objects (tumors) in 2:12 (h/mm) using 1 core, and 1:04 (h/mm) hours using four cores with object-level parallelization. We developed the Quantitative Image Feature Engine (QIFE), an open-source feature-extraction framework that focuses on modularity, standards, parallelism, provenance, and integration. Researchers can easily integrate it with their existing segmentation and imaging workflows by creating input and output components that implement their existing interfaces. Computational efficiency can be improved by parallelizing execution at the cost of memory usage. Different parallelization levels provide different trade-offs, and the optimal setting will depend on the size and composition of the dataset to be processed.

Automatically exposing OpenLifeData via SADI semantic Web Services.

PubMed

González, Alejandro Rodríguez; Callahan, Alison; Cruz-Toledo, José; Garcia, Adrian; Egaña Aranguren, Mikel; Dumontier, Michel; Wilkinson, Mark D

2014-01-01

Two distinct trends are emerging with respect to how data is shared, collected, and analyzed within the bioinformatics community. First, Linked Data, exposed as SPARQL endpoints, promises to make data easier to collect and integrate by moving towards the harmonization of data syntax, descriptive vocabularies, and identifiers, as well as providing a standardized mechanism for data access. Second, Web Services, often linked together into workflows, normalize data access and create transparent, reproducible scientific methodologies that can, in principle, be re-used and customized to suit new scientific questions. Constructing queries that traverse semantically-rich Linked Data requires substantial expertise, yet traditional RESTful or SOAP Web Services cannot adequately describe the content of a SPARQL endpoint. We propose that content-driven Semantic Web Services can enable facile discovery of Linked Data, independent of their location. We use a well-curated Linked Dataset - OpenLifeData - and utilize its descriptive metadata to automatically configure a series of more than 22,000 Semantic Web Services that expose all of its content via the SADI set of design principles. The OpenLifeData SADI services are discoverable via queries to the SHARE registry and easy to integrate into new or existing bioinformatics workflows and analytical pipelines. We demonstrate the utility of this system through comparison of Web Service-mediated data access with traditional SPARQL, and note that this approach not only simplifies data retrieval, but simultaneously provides protection against resource-intensive queries. We show, through a variety of different clients and examples of varying complexity, that data from the myriad OpenLifeData can be recovered without any need for prior-knowledge of the content or structure of the SPARQL endpoints. We also demonstrate that, via clients such as SHARE, the complexity of federated SPARQL queries is dramatically reduced.

Commuting from Electronic Cottage to Virtual Library.

ERIC Educational Resources Information Center

Woodward, Jeannette

1996-01-01

Although telecommuting has been found to increase productivity and morale in business environments, libraries rarely consider it. This article discusses telecommuting's potential impact on contact with users, length of employment, job descriptions, budgets, management style, communication, and workflow. This option may help libraries retain older…

From BIM to GIS at the Smithsonian Institution

NASA Astrophysics Data System (ADS)

Günther-Diringer, Detlef

2018-05-01

BIM-files (Building Information Models) are in modern architecture and building management a basic prerequisite for successful creation of construction engineering projects. At the facilities department of the Smithsonian Institution more than six hundred buildings were maintained. All facilities were digital available in an ESRI ArcGIS-environment with connection to the database information about single rooms with the usage and further maintenance information. These data are organization wide available by an intranet viewer, but only in a two-dimensional representation. Goal of the carried out project was the development of a workflow from available BIM-models to the given GIS-structure. The test-environment were the BIM-models of the buildings of the Smithsonian museums along the Washington Mall. Based on new software editions of Autodesk Revit, FME and ArcGIS Pro the workflow from BIM to the GIS-data structure of the Smithsonian was successfully developed and may be applied for the setup of the future 3D intranet viewer.

US and Dutch nurse experiences with fall prevention technology within nursing home environment and workflow: A qualitative study.

PubMed

Vandenberg, Ann E; van Beijnum, Bert-Jan; Overdevest, Vera G P; Capezuti, Elizabeth; Johnson, Theodore M

Falls remain a major geriatric problem, and the search for new solutions continues. We investigated how existing fall prevention technology was experienced within nursing home nurses' environment and workflow. Our NIH-funded study in an American nursing home was followed by a cultural learning exchange with a Dutch nursing home. We constructed two case reports from interview and observational data and compared the magnitude of falls, safety cultures, and technology characteristics and effectiveness. Falls were a high-magnitude problem at the US site, with a collectively vigilant safety culture attending to non-directional audible alarms; falls were a low-magnitude problem at the NL site which employed customizable, infrared sensors that directed text alerts to assigned staff members' mobile devices in patient-centered care culture. Across cases, 1) a coordinated communication system was essential in facilitating effective fall prevention alert response, and 2) nursing home safety culture is tightly associated with the chosen technological system. Copyright © 2016 Elsevier Inc. All rights reserved.

CERES AuTomAted job Loading SYSTem (CATALYST): An automated workflow manager for satellite data production

NASA Astrophysics Data System (ADS)

Gleason, J. L.; Hillyer, T. N.; Wilkins, J.

2012-12-01

The CERES Science Team integrates data from 5 CERES instruments onboard the Terra, Aqua and NPP missions. The processing chain fuses CERES observations with data from 19 other unique sources. The addition of CERES Flight Model 5 (FM5) onboard NPP, coupled with ground processing system upgrades further emphasizes the need for an automated job-submission utility to manage multiple processing streams concurrently. The operator-driven, legacy-processing approach relied on manually staging data from magnetic tape to limited spinning disk attached to a shared memory architecture system. The migration of CERES production code to a distributed, cluster computing environment with approximately one petabyte of spinning disk containing all precursor input data products facilitates the development of a CERES-specific, automated workflow manager. In the cluster environment, I/O is the primary system resource in contention across jobs. Therefore, system load can be maximized with a throttling workload manager. This poster discusses a Java and Perl implementation of an automated job management tool tailored for CERES processing.

Archetype relational mapping - a practical openEHR persistence solution.

PubMed

Wang, Li; Min, Lingtong; Wang, Rui; Lu, Xudong; Duan, Huilong

2015-11-05

One of the primary obstacles to the widespread adoption of openEHR methodology is the lack of practical persistence solutions for future-proof electronic health record (EHR) systems as described by the openEHR specifications. This paper presents an archetype relational mapping (ARM) persistence solution for the archetype-based EHR systems to support healthcare delivery in the clinical environment. First, the data requirements of the EHR systems are analysed and organized into archetype-friendly concepts. The Clinical Knowledge Manager (CKM) is queried for matching archetypes; when necessary, new archetypes are developed to reflect concepts that are not encompassed by existing archetypes. Next, a template is designed for each archetype to apply constraints related to the local EHR context. Finally, a set of rules is designed to map the archetypes to data tables and provide data persistence based on the relational database. A comparison study was conducted to investigate the differences among the conventional database of an EHR system from a tertiary Class A hospital in China, the generated ARM database, and the Node + Path database. Five data-retrieving tests were designed based on clinical workflow to retrieve exams and laboratory tests. Additionally, two patient-searching tests were designed to identify patients who satisfy certain criteria. The ARM database achieved better performance than the conventional database in three of the five data-retrieving tests, but was less efficient in the remaining two tests. The time difference of query executions conducted by the ARM database and the conventional database is less than 130 %. The ARM database was approximately 6-50 times more efficient than the conventional database in the patient-searching tests, while the Node + Path database requires far more time than the other two databases to execute both the data-retrieving and the patient-searching tests. The ARM approach is capable of generating relational databases using archetypes and templates for archetype-based EHR systems, thus successfully adapting to changes in data requirements. ARM performance is similar to that of conventionally-designed EHR systems, and can be applied in a practical clinical environment. System components such as ARM can greatly facilitate the adoption of openEHR architecture within EHR systems.

Safety Precautions and Operating Procedures in an (A)BSL-4 Laboratory: 3. Aerobiology.

PubMed

Bohannon, J Kyle; Janosko, Krisztina; Holbrook, Michael R; Barr, Jason; Pusl, Daniela; Bollinger, Laura; Coe, Linda; Hensley, Lisa E; Jahrling, Peter B; Wada, Jiro; Kuhn, Jens H; Lackemeyer, Matthew G

2016-10-03

Aerosol or inhalational studies of high-consequence pathogens have recently been increasing in number due to the perceived threat of intentional aerosol releases or unexpected natural aerosol transmission. Specific laboratories designed to perform these experiments require tremendous engineering controls to provide a safe and secure working environment and constant systems maintenance to sustain functionality. Class III biosafety cabinets, also referred to as gloveboxes, are gas-tight enclosures with non-opening windows. These cabinets are maintained under negative pressure by double high-efficiency-particulate-air (HEPA)-filtered exhaust systems and are the ideal primary containment for housing aerosolization equipment. A well planned workflow between staff members within high containment from, for instance, an animal biosafety level-4 (ABSL-4) suit laboratory to the ABSL-4 cabinet laboratory is a crucial component for successful experimentation. For smooth study execution, establishing a communication network, moving equipment and subjects, and setting up and placing equipment, requires staff members to meticulously plan procedures prior to study initiation. Here, we provide an overview and a visual representation of how aerobiology research is conducted at the National Institutes of Health, National Institute of Allergy and Infectious Diseases Integrated Research Facility at Fort Detrick, Maryland, USA, within an ABSL-4 environment.

Delivering data reduction pipelines to science users

NASA Astrophysics Data System (ADS)

Freudling, Wolfram; Romaniello, Martino

2016-07-01

The European Southern Observatory has a long history of providing specialized data processing algorithms, called recipes, for most of its instruments. These recipes are used for both operational purposes at the observatory sites, and for data reduction by the scientists at their home institutions. The two applications require substantially different environments for running and controlling the recipes. In this papers, we describe the ESOReflex environment that is used for running recipes on the users' desktops. ESOReflex is a workflow driven data reduction environment. It allows intuitive representation, execution and modification of the data reduction workflow, and has facilities for inspection of and interaction with the data. It includes fully automatic data organization and visualization, interaction with recipes, and the exploration of the provenance tree of intermediate and final data products. ESOReflex uses a number of innovative concepts that have been described in Ref. 1. In October 2015, the complete system was released to the public. ESOReflex allows highly efficient data reduction, using its internal bookkeeping database to recognize and skip previously completed steps during repeated processing of the same or similar data sets. It has been widely adopted by the science community for the reduction of VLT data.

Enabling the democratization of the genomics revolution with a fully integrated web-based bioinformatics platform.

PubMed

Li, Po-E; Lo, Chien-Chi; Anderson, Joseph J; Davenport, Karen W; Bishop-Lilly, Kimberly A; Xu, Yan; Ahmed, Sanaa; Feng, Shihai; Mokashi, Vishwesh P; Chain, Patrick S G

2017-01-09

Continued advancements in sequencing technologies have fueled the development of new sequencing applications and promise to flood current databases with raw data. A number of factors prevent the seamless and easy use of these data, including the breadth of project goals, the wide array of tools that individually perform fractions of any given analysis, the large number of associated software/hardware dependencies, and the detailed expertise required to perform these analyses. To address these issues, we have developed an intuitive web-based environment with a wide assortment of integrated and cutting-edge bioinformatics tools in pre-configured workflows. These workflows, coupled with the ease of use of the environment, provide even novice next-generation sequencing users with the ability to perform many complex analyses with only a few mouse clicks and, within the context of the same environment, to visualize and further interrogate their results. This bioinformatics platform is an initial attempt at Empowering the Development of Genomics Expertise (EDGE) in a wide range of applications for microbial research. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Emergency Medicine Resident Physicians’ Perceptions of Electronic Documentation and Workflow

PubMed Central

Neri, P.M.; Redden, L.; Poole, S.; Pozner, C.N.; Horsky, J.; Raja, A.S.; Poon, E.; Schiff, G.

2015-01-01

Summary Objective To understand emergency department (ED) physicians’ use of electronic documentation in order to identify usability and workflow considerations for the design of future ED information system (EDIS) physician documentation modules. Methods We invited emergency medicine resident physicians to participate in a mixed methods study using task analysis and qualitative interviews. Participants completed a simulated, standardized patient encounter in a medical simulation center while documenting in the test environment of a currently used EDIS. We recorded the time on task, type and sequence of tasks performed by the participants (including tasks performed in parallel). We then conducted semi-structured interviews with each participant. We analyzed these qualitative data using the constant comparative method to generate themes. Results Eight resident physicians participated. The simulation session averaged 17 minutes and participants spent 11 minutes on average on tasks that included electronic documentation. Participants performed tasks in parallel, such as history taking and electronic documentation. Five of the 8 participants performed a similar workflow sequence during the first part of the session while the remaining three used different workflows. Three themes characterize electronic documentation: (1) physicians report that location and timing of documentation varies based on patient acuity and workload, (2) physicians report a need for features that support improved efficiency; and (3) physicians like viewing available patient data but struggle with integration of the EDIS with other information sources. Conclusion We confirmed that physicians spend much of their time on documentation (65%) during an ED patient visit. Further, we found that resident physicians did not all use the same workflow and approach even when presented with an identical standardized patient scenario. Future EHR design should consider these varied workflows while trying to optimize efficiency, such as improving integration of clinical data. These findings should be tested quantitatively in a larger, representative study. PMID:25848411

Cognitive Learning, Monitoring and Assistance of Industrial Workflows Using Egocentric Sensor Networks

PubMed Central

Bleser, Gabriele; Damen, Dima; Behera, Ardhendu; Hendeby, Gustaf; Mura, Katharina; Miezal, Markus; Gee, Andrew; Petersen, Nils; Maçães, Gustavo; Domingues, Hugo; Gorecky, Dominic; Almeida, Luis; Mayol-Cuevas, Walterio; Calway, Andrew; Cohn, Anthony G.; Hogg, David C.; Stricker, Didier

2015-01-01

Today, the workflows that are involved in industrial assembly and production activities are becoming increasingly complex. To efficiently and safely perform these workflows is demanding on the workers, in particular when it comes to infrequent or repetitive tasks. This burden on the workers can be eased by introducing smart assistance systems. This article presents a scalable concept and an integrated system demonstrator designed for this purpose. The basic idea is to learn workflows from observing multiple expert operators and then transfer the learnt workflow models to novice users. Being entirely learning-based, the proposed system can be applied to various tasks and domains. The above idea has been realized in a prototype, which combines components pushing the state of the art of hardware and software designed with interoperability in mind. The emphasis of this article is on the algorithms developed for the prototype: 1) fusion of inertial and visual sensor information from an on-body sensor network (BSN) to robustly track the user’s pose in magnetically polluted environments; 2) learning-based computer vision algorithms to map the workspace, localize the sensor with respect to the workspace and capture objects, even as they are carried; 3) domain-independent and robust workflow recovery and monitoring algorithms based on spatiotemporal pairwise relations deduced from object and user movement with respect to the scene; and 4) context-sensitive augmented reality (AR) user feedback using a head-mounted display (HMD). A distinguishing key feature of the developed algorithms is that they all operate solely on data from the on-body sensor network and that no external instrumentation is needed. The feasibility of the chosen approach for the complete action-perception-feedback loop is demonstrated on three increasingly complex datasets representing manual industrial tasks. These limited size datasets indicate and highlight the potential of the chosen technology as a combined entity as well as point out limitations of the system. PMID:26126116

GeneSeqToFamily: a Galaxy workflow to find gene families based on the Ensembl Compara GeneTrees pipeline.

PubMed

Thanki, Anil S; Soranzo, Nicola; Haerty, Wilfried; Davey, Robert P

2018-03-01

Gene duplication is a major factor contributing to evolutionary novelty, and the contraction or expansion of gene families has often been associated with morphological, physiological, and environmental adaptations. The study of homologous genes helps us to understand the evolution of gene families. It plays a vital role in finding ancestral gene duplication events as well as identifying genes that have diverged from a common ancestor under positive selection. There are various tools available, such as MSOAR, OrthoMCL, and HomoloGene, to identify gene families and visualize syntenic information between species, providing an overview of syntenic regions evolution at the family level. Unfortunately, none of them provide information about structural changes within genes, such as the conservation of ancestral exon boundaries among multiple genomes. The Ensembl GeneTrees computational pipeline generates gene trees based on coding sequences, provides details about exon conservation, and is used in the Ensembl Compara project to discover gene families. A certain amount of expertise is required to configure and run the Ensembl Compara GeneTrees pipeline via command line. Therefore, we converted this pipeline into a Galaxy workflow, called GeneSeqToFamily, and provided additional functionality. This workflow uses existing tools from the Galaxy ToolShed, as well as providing additional wrappers and tools that are required to run the workflow. GeneSeqToFamily represents the Ensembl GeneTrees pipeline as a set of interconnected Galaxy tools, so they can be run interactively within the Galaxy's user-friendly workflow environment while still providing the flexibility to tailor the analysis by changing configurations and tools if necessary. Additional tools allow users to subsequently visualize the gene families produced by the workflow, using the Aequatus.js interactive tool, which has been developed as part of the Aequatus software project.

JTSA: an open source framework for time series abstractions.

PubMed

Sacchi, Lucia; Capozzi, Davide; Bellazzi, Riccardo; Larizza, Cristiana

2015-10-01

The evaluation of the clinical status of a patient is frequently based on the temporal evolution of some parameters, making the detection of temporal patterns a priority in data analysis. Temporal abstraction (TA) is a methodology widely used in medical reasoning for summarizing and abstracting longitudinal data. This paper describes JTSA (Java Time Series Abstractor), a framework including a library of algorithms for time series preprocessing and abstraction and an engine to execute a workflow for temporal data processing. The JTSA framework is grounded on a comprehensive ontology that models temporal data processing both from the data storage and the abstraction computation perspective. The JTSA framework is designed to allow users to build their own analysis workflows by combining different algorithms. Thanks to the modular structure of a workflow, simple to highly complex patterns can be detected. The JTSA framework has been developed in Java 1.7 and is distributed under GPL as a jar file. JTSA provides: a collection of algorithms to perform temporal abstraction and preprocessing of time series, a framework for defining and executing data analysis workflows based on these algorithms, and a GUI for workflow prototyping and testing. The whole JTSA project relies on a formal model of the data types and of the algorithms included in the library. This model is the basis for the design and implementation of the software application. Taking into account this formalized structure, the user can easily extend the JTSA framework by adding new algorithms. Results are shown in the context of the EU project MOSAIC to extract relevant patterns from data coming related to the long term monitoring of diabetic patients. The proof that JTSA is a versatile tool to be adapted to different needs is given by its possible uses, both as a standalone tool for data summarization and as a module to be embedded into other architectures to select specific phenotypes based on TAs in a large dataset. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Bioinformatics resource manager v2.3: an integrated software environment for systems biology with microRNA and cross-species analysis tools

PubMed Central

2012-01-01

Background MicroRNAs (miRNAs) are noncoding RNAs that direct post-transcriptional regulation of protein coding genes. Recent studies have shown miRNAs are important for controlling many biological processes, including nervous system development, and are highly conserved across species. Given their importance, computational tools are necessary for analysis, interpretation and integration of high-throughput (HTP) miRNA data in an increasing number of model species. The Bioinformatics Resource Manager (BRM) v2.3 is a software environment for data management, mining, integration and functional annotation of HTP biological data. In this study, we report recent updates to BRM for miRNA data analysis and cross-species comparisons across datasets. Results BRM v2.3 has the capability to query predicted miRNA targets from multiple databases, retrieve potential regulatory miRNAs for known genes, integrate experimentally derived miRNA and mRNA datasets, perform ortholog mapping across species, and retrieve annotation and cross-reference identifiers for an expanded number of species. Here we use BRM to show that developmental exposure of zebrafish to 30 uM nicotine from 6–48 hours post fertilization (hpf) results in behavioral hyperactivity in larval zebrafish and alteration of putative miRNA gene targets in whole embryos at developmental stages that encompass early neurogenesis. We show typical workflows for using BRM to integrate experimental zebrafish miRNA and mRNA microarray datasets with example retrievals for zebrafish, including pathway annotation and mapping to human ortholog. Functional analysis of differentially regulated (p<0.05) gene targets in BRM indicates that nicotine exposure disrupts genes involved in neurogenesis, possibly through misregulation of nicotine-sensitive miRNAs. Conclusions BRM provides the ability to mine complex data for identification of candidate miRNAs or pathways that drive phenotypic outcome and, therefore, is a useful hypothesis generation tool for systems biology. The miRNA workflow in BRM allows for efficient processing of multiple miRNA and mRNA datasets in a single software environment with the added capability to interact with public data sources and visual analytic tools for HTP data analysis at a systems level. BRM is developed using Java™ and other open-source technologies for free distribution (http://www.sysbio.org/dataresources/brm.stm). PMID:23174015

Service-oriented model-encapsulation strategy for sharing and integrating heterogeneous geo-analysis models in an open web environment

NASA Astrophysics Data System (ADS)

Yue, Songshan; Chen, Min; Wen, Yongning; Lu, Guonian

2016-04-01

Earth environment is extremely complicated and constantly changing; thus, it is widely accepted that the use of a single geo-analysis model cannot accurately represent all details when solving complex geo-problems. Over several years of research, numerous geo-analysis models have been developed. However, a collaborative barrier between model providers and model users still exists. The development of cloud computing has provided a new and promising approach for sharing and integrating geo-analysis models across an open web environment. To share and integrate these heterogeneous models, encapsulation studies should be conducted that are aimed at shielding original execution differences to create services which can be reused in the web environment. Although some model service standards (such as Web Processing Service (WPS) and Geo Processing Workflow (GPW)) have been designed and developed to help researchers construct model services, various problems regarding model encapsulation remain. (1) The descriptions of geo-analysis models are complicated and typically require rich-text descriptions and case-study illustrations, which are difficult to fully represent within a single web request (such as the GetCapabilities and DescribeProcess operations in the WPS standard). (2) Although Web Service technologies can be used to publish model services, model users who want to use a geo-analysis model and copy the model service into another computer still encounter problems (e.g., they cannot access the model deployment dependencies information). This study presents a strategy for encapsulating geo-analysis models to reduce problems encountered when sharing models between model providers and model users and supports the tasks with different web service standards (e.g., the WPS standard). A description method for heterogeneous geo-analysis models is studied. Based on the model description information, the methods for encapsulating the model-execution program to model services and for describing model-service deployment information are also included in the proposed strategy. Hence, the model-description interface, model-execution interface and model-deployment interface are studied to help model providers and model users more easily share, reuse and integrate geo-analysis models in an open web environment. Finally, a prototype system is established, and the WPS standard is employed as an example to verify the capability and practicability of the model-encapsulation strategy. The results show that it is more convenient for modellers to share and integrate heterogeneous geo-analysis models in cloud computing platforms.

Creating an open access cal/val repository via the LACO-Wiki online validation platform

NASA Astrophysics Data System (ADS)

Perger, Christoph; See, Linda; Dresel, Christopher; Weichselbaum, Juergen; Fritz, Steffen

2017-04-01

There is a major gap in the amount of in-situ data available on land cover and land use, either as field-based ground truth information or from image interpretation, both of which are used for the calibration and validation (cal/val) of products derived from Earth Observation. Although map producers generally publish their confusion matrices and the accuracy measures associated with their land cover and land use products, the cal/val data (also referred to as reference data) are rarely shared in an open manner. Although there have been efforts in compiling existing reference datasets and making them openly available, e.g. through the GOFC/GOLD (Global Observation for Forest Cover and Land Dynamics) portal or the European Commission's Copernicus Reference Data Access (CORDA), this represents a tiny fraction of the reference data collected and stored locally around the world. Moreover, the validation of land cover and land use maps is usually undertaken with tools and procedures specific to a particular institute or organization due to the lack of standardized validation procedures; thus, there are currently no incentives to share the reference data more broadly with the land cover and land use community. In an effort to provide a set of standardized, online validation tools and to build an open repository of cal/val data, the LACO-Wiki online validation portal has been developed, which will be presented in this paper. The portal contains transparent, documented and reproducible validation procedures that can be applied to local as well as global products. LACO-Wiki was developed through a user consultation process that resulted in a 4-step wizard-based workflow, which supports the user from uploading the map product for validation, through to the sampling process and the validation of these samples, until the results are processed and a final report is created that includes a range of commonly reported accuracy measures. One of the design goals of LACO-Wiki has been to simplify the workflows as much as possible so that the tool can be used both professionally and in an educational or non-expert context. By using the tool for validation, the user agrees to share their validation samples and therefore contribute to an open access cal/val repository. Interest in the use of LACO-Wiki for validation of national land cover or related products has already been expressed, e.g. by national stakeholders under the umbrella of the European Environment Agency (EEA), and for global products by GOFC/GOLD and the Group on Earth Observation (GEO). Thus, LACO-Wiki has the potential to become the focal point around which an international land cover validation community could be built, and could significantly advance the state-of-the-art in land cover cal/val, particularly given recent developments in opening up of the Landsat archive and the open availability of Sentinel imagery. The platform will also offer open access to crowdsourced in-situ data, for example, from the recently developed LACO-Wiki mobile smartphone app, which can be used to collect additional validation information in the field, as well as to validation data collected via its partner platform, Geo-Wiki, where an already established community of citizen scientists collect land cover and land use data for different research applications.

The Spinel Explorer--Interactive Visual Analysis of Spinel Group Minerals.

PubMed

Luján Ganuza, María; Ferracutti, Gabriela; Gargiulo, María Florencia; Castro, Silvia Mabel; Bjerg, Ernesto; Gröller, Eduard; Matković, Krešimir

2014-12-01

Geologists usually deal with rocks that are up to several thousand million years old. They try to reconstruct the tectonic settings where these rocks were formed and the history of events that affected them through the geological time. The spinel group minerals provide useful information regarding the geological environment in which the host rocks were formed. They constitute excellent indicators of geological environments (tectonic settings) and are of invaluable help in the search for mineral deposits of economic interest. The current workflow requires the scientists to work with different applications to analyze spine data. They do use specific diagrams, but these are usually not interactive. The current workflow hinders domain experts to fully exploit the potentials of tediously and expensively collected data. In this paper, we introduce the Spinel Explorer-an interactive visual analysis application for spinel group minerals. The design of the Spinel Explorer and of the newly introduced interactions is a result of a careful study of geologists' tasks. The Spinel Explorer includes most of the diagrams commonly used for analyzing spinel group minerals, including 2D binary plots, ternary plots, and 3D Spinel prism plots. Besides specific plots, conventional information visualization views are also integrated in the Spinel Explorer. All views are interactive and linked. The Spinel Explorer supports conventional statistics commonly used in spinel minerals exploration. The statistics views and different data derivation techniques are fully integrated in the system. Besides the Spinel Explorer as newly proposed interactive exploration system, we also describe the identified analysis tasks, and propose a new workflow. We evaluate the Spinel Explorer using real-life data from two locations in Argentina: the Frontal Cordillera in Central Andes and Patagonia. We describe the new findings of the geologists which would have been much more difficult to achieve using the current workflow only. Very positive feedback from geologists confirms the usefulness of the Spinel Explorer.

Multi-purpose presentation techniques for geoscientific data in various media

NASA Astrophysics Data System (ADS)

Rink, Karsten; Bilke, Lars

2014-05-01

The intuitive presentation of the progression of complex geoscientific phenomena is often an underrated part of the modelling- and simulation workflow. Compiling such a presentation allows to easily communicate progress in joint research projects between participants with different backgrounds. Also, adequate 3D visualisations are usually easier to understand when presenting research results to stakeholders as well as the general public and critical information is conveyed in a more comprehensible manner. We established a workflow that is based on integration and preprocessing of multiple geoscientific data sets in a suitable framework such as the OpenGeoSys Data Explorer or ParaView. After choosing an adequate visual representation of the data in these frameworks, custom-made interfaces are employed to export the data to presentation frameworks. For instance, using the Unity 3D Engine allows to implement interaction techniques such as adding camera paths, concentrating on specific subsets of the data or scene, blending multiple data sets, etc. While a general sequence of the presentation can be predefined, interactive navigation is still possible and allows to focus on particular interests of the audience. Established interfaces and frameworks allow to display existing presentations in multiple ways, including virtual reality environments, novel hardware such as head-mounted displays like the Occulus Rift, or even websites presenting 3D content. Furthermore, the content can be redistributed as an executable for use on arbitrary machines. This versatility enables the use of prepared presentations for a multitude of occasions including exchange of intermediary result to partners in cooperate projects, reports at conferences, the defense of research projects, or use in training courses or for tutorials.

Adoption of electronic health records: a qualitative study of academic and private physicians and health administrators.

PubMed

Grabenbauer, L; Fraser, R; McClay, J; Woelfl, N; Thompson, C B; Cambell, J; Windle, J

2011-01-01

Less than 20% of hospitals in the US have an electronic health record (EHR). In this qualitative study, we examine the perspectives of both academic and private physicians and administrators as stakeholders, and their alignment, to explore their perspectives on the use of technology in the clinical environment. Focus groups were conducted with 74 participants who were asked a series of open-ended questions. Grounded theory was used to analyze the transcribed data and build convergent themes. The relevance and importance of themes was constructed by examining frequency, convergence, and intensity. A model was proposed that represents the interactions between themes. Six major themes emerged, which include the impact of EHR systems on workflow, patient care, communication, research/outcomes/billing, education/learning, and institutional culture. Academic and private physicians were confident of the future benefits of EHR systems, yet cautious about the current implementations of EHR, and its impact on interactions with other members of the healthcare team and with patients, and the amount of time necessary to use EHR's. Private physicians differed on education and were uneasy about the steep learning curve necessary for use of new systems. In contrast to physicians, university and hospital administrators are optimistic, and value the availability of data for use in reporting. The results of our study indicate that both private and academic physicians concur on the need for features that maintain and enhance the relationship with the patient and the healthcare team. Resistance to adoption is related to insufficient functionality and its potential negative impact on patient care. Integration of data collection into clinical workflows must consider the unexpected costs of data acquisition.

Parallel workflow manager for non-parallel bioinformatic applications to solve large-scale biological problems on a supercomputer.

PubMed

Suplatov, Dmitry; Popova, Nina; Zhumatiy, Sergey; Voevodin, Vladimir; Švedas, Vytas

2016-04-01

Rapid expansion of online resources providing access to genomic, structural, and functional information associated with biological macromolecules opens an opportunity to gain a deeper understanding of the mechanisms of biological processes due to systematic analysis of large datasets. This, however, requires novel strategies to optimally utilize computer processing power. Some methods in bioinformatics and molecular modeling require extensive computational resources. Other algorithms have fast implementations which take at most several hours to analyze a common input on a modern desktop station, however, due to multiple invocations for a large number of subtasks the full task requires a significant computing power. Therefore, an efficient computational solution to large-scale biological problems requires both a wise parallel implementation of resource-hungry methods as well as a smart workflow to manage multiple invocations of relatively fast algorithms. In this work, a new computer software mpiWrapper has been developed to accommodate non-parallel implementations of scientific algorithms within the parallel supercomputing environment. The Message Passing Interface has been implemented to exchange information between nodes. Two specialized threads - one for task management and communication, and another for subtask execution - are invoked on each processing unit to avoid deadlock while using blocking calls to MPI. The mpiWrapper can be used to launch all conventional Linux applications without the need to modify their original source codes and supports resubmission of subtasks on node failure. We show that this approach can be used to process huge amounts of biological data efficiently by running non-parallel programs in parallel mode on a supercomputer. The C++ source code and documentation are available from http://biokinet.belozersky.msu.ru/mpiWrapper .

A midas plugin to enable construction of reproducible web-based image processing pipelines

PubMed Central

Grauer, Michael; Reynolds, Patrick; Hoogstoel, Marion; Budin, Francois; Styner, Martin A.; Oguz, Ipek

2013-01-01

Image processing is an important quantitative technique for neuroscience researchers, but difficult for those who lack experience in the field. In this paper we present a web-based platform that allows an expert to create a brain image processing pipeline, enabling execution of that pipeline even by those biomedical researchers with limited image processing knowledge. These tools are implemented as a plugin for Midas, an open-source toolkit for creating web based scientific data storage and processing platforms. Using this plugin, an image processing expert can construct a pipeline, create a web-based User Interface, manage jobs, and visualize intermediate results. Pipelines are executed on a grid computing platform using BatchMake and HTCondor. This represents a new capability for biomedical researchers and offers an innovative platform for scientific collaboration. Current tools work well, but can be inaccessible for those lacking image processing expertise. Using this plugin, researchers in collaboration with image processing experts can create workflows with reasonable default settings and streamlined user interfaces, and data can be processed easily from a lab environment without the need for a powerful desktop computer. This platform allows simplified troubleshooting, centralized maintenance, and easy data sharing with collaborators. These capabilities enable reproducible science by sharing datasets and processing pipelines between collaborators. In this paper, we present a description of this innovative Midas plugin, along with results obtained from building and executing several ITK based image processing workflows for diffusion weighted MRI (DW MRI) of rodent brain images, as well as recommendations for building automated image processing pipelines. Although the particular image processing pipelines developed were focused on rodent brain MRI, the presented plugin can be used to support any executable or script-based pipeline. PMID:24416016

A midas plugin to enable construction of reproducible web-based image processing pipelines.

PubMed

Grauer, Michael; Reynolds, Patrick; Hoogstoel, Marion; Budin, Francois; Styner, Martin A; Oguz, Ipek

2013-01-01

Image processing is an important quantitative technique for neuroscience researchers, but difficult for those who lack experience in the field. In this paper we present a web-based platform that allows an expert to create a brain image processing pipeline, enabling execution of that pipeline even by those biomedical researchers with limited image processing knowledge. These tools are implemented as a plugin for Midas, an open-source toolkit for creating web based scientific data storage and processing platforms. Using this plugin, an image processing expert can construct a pipeline, create a web-based User Interface, manage jobs, and visualize intermediate results. Pipelines are executed on a grid computing platform using BatchMake and HTCondor. This represents a new capability for biomedical researchers and offers an innovative platform for scientific collaboration. Current tools work well, but can be inaccessible for those lacking image processing expertise. Using this plugin, researchers in collaboration with image processing experts can create workflows with reasonable default settings and streamlined user interfaces, and data can be processed easily from a lab environment without the need for a powerful desktop computer. This platform allows simplified troubleshooting, centralized maintenance, and easy data sharing with collaborators. These capabilities enable reproducible science by sharing datasets and processing pipelines between collaborators. In this paper, we present a description of this innovative Midas plugin, along with results obtained from building and executing several ITK based image processing workflows for diffusion weighted MRI (DW MRI) of rodent brain images, as well as recommendations for building automated image processing pipelines. Although the particular image processing pipelines developed were focused on rodent brain MRI, the presented plugin can be used to support any executable or script-based pipeline.

Adoption of Electronic Health Records

PubMed Central

Grabenbauer, L; Fraser, R.; McClay, J.; Woelfl, N.; Thompson, C.B.; Cambell, J.; Windle, J.

2011-01-01

Objective Less than 20% of hospitals in the US have an electronic health record (EHR). In this qualitative study, we examine the perspectives of both academic and private physicians and administrators as stakeholders, and their alignment, to explore their perspectives on the use of technology in the clinical environment. Methods Focus groups were conducted with 74 participants who were asked a series of open-ended questions. Grounded theory was used to analyze the transcribed data and build convergent themes. The relevance and importance of themes was constructed by examining frequency, convergence, and intensity. A model was proposed that represents the interactions between themes. Results Six major themes emerged, which include the impact of EHR systems on workflow, patient care, communication, research/outcomes/billing, education/learning, and institutional culture. Academic and private physicians were confident of the future benefits of EHR systems, yet cautious about the current implementations of EHR, and its impact on interactions with other members of the healthcare team and with patients, and the amount of time necessary to use EHR’s. Private physicians differed on education and were uneasy about the steep learning curve necessary for use of new systems. In contrast to physicians, university and hospital administrators are optimistic, and value the availability of data for use in reporting. Conclusion The results of our study indicate that both private and academic physicians concur on the need for features that maintain and enhance the relationship with the patient and the healthcare team. Resistance to adoption is related to insufficient functionality and its potential negative impact on patient care. Integration of data collection into clinical workflows must consider the unexpected costs of data acquisition. PMID:23616868

Opening Reproducible Research

NASA Astrophysics Data System (ADS)

Nüst, Daniel; Konkol, Markus; Pebesma, Edzer; Kray, Christian; Klötgen, Stephanie; Schutzeichel, Marc; Lorenz, Jörg; Przibytzin, Holger; Kussmann, Dirk

2016-04-01

Open access is not only a form of publishing such that research papers become available to the large public free of charge, it also refers to a trend in science that the act of doing research becomes more open and transparent. When science transforms to open access we not only mean access to papers, research data being collected, or data being generated, but also access to the data used and the procedures carried out in the research paper. Increasingly, scientific results are generated by numerical manipulation of data that were already collected, and may involve simulation experiments that are completely carried out computationally. Reproducibility of research findings, the ability to repeat experimental procedures and confirm previously found results, is at the heart of the scientific method (Pebesma, Nüst and Bivand, 2012). As opposed to the collection of experimental data in labs or nature, computational experiments lend themselves very well for reproduction. Some of the reasons why scientists do not publish data and computational procedures that allow reproduction will be hard to change, e.g. privacy concerns in the data, fear for embarrassment or of losing a competitive advantage. Others reasons however involve technical aspects, and include the lack of standard procedures to publish such information and the lack of benefits after publishing them. We aim to resolve these two technical aspects. We propose a system that supports the evolution of scientific publications from static papers into dynamic, executable research documents. The DFG-funded experimental project Opening Reproducible Research (ORR) aims for the main aspects of open access, by improving the exchange of, by facilitating productive access to, and by simplifying reuse of research results that are published over the Internet. Central to the project is a new form for creating and providing research results, the executable research compendium (ERC), which not only enables third parties to reproduce the original research and hence recreate the original research results (figures, tables), but also facilitates interaction with them as well as their recombination with new data or methods. Building on existing open standards and software, this project develops standards and tools for ERCs, and will demonstrate and evaluate these, focusing on the geosciences domains. The project goes beyond a technical solution for ERCs by evaluating the system from the perspectives of geoscience researchers as participants in a scientific publication process. It will focus on the statistical environment R, but also evaluate larger run time systems captured in virtual environments (Docker containers). ERCs are built upon and integrate well with both established day-to-day workflows of digital research and the scientific publication process. They make research accessible on different levels at any stage to anyone via open web platforms. Other scientists can transfer a compendium of software and tools to their own local environment and collaborate, while others make minimal changes and compare changed results in a web browser. Building on recent advances in mainstream IT, ORR envisions a new architecture for storing, executing and interacting with the original analysis environment alongside the corresponding research data and text. ORR bridges the gap between long-term archives, practical geoscience researchers, as well as publication media. Consequently, the project team seeks input and feedback from researchers working with geospatial data to ensure usable and useful open access publications as well as a publication process that minimizes effort while maximizing usability and re-usability. {References} Pebesma, E., D. Nüst, R. Bivand, 2012. The R software environment in reproducible geoscientific research. Eos, Transactions American Geophysical Union 93, vol 16, p. http://dx.doi.org/10.1029/2012EO160003{163-164}. Opening Reproducible Research project description and website: https://www.uni-muenster.de/forschungaz/project/9520?lang=en

An open-source computational and data resource to analyze digital maps of immunopeptidomes

DOE PAGES

Caron, Etienne; Espona, Lucia; Kowalewski, Daniel J.; ...

2015-07-08

We present a novel mass spectrometry-based high-throughput workflow and an open-source computational and data resource to reproducibly identify and quantify HLA-associated peptides. Collectively, the resources support the generation of HLA allele-specific peptide assay libraries consisting of consensus fragment ion spectra, and the analysis of quantitative digital maps of HLA peptidomes generated from a range of biological sources by SWATH mass spectrometry (MS). This study represents the first community-based effort to develop a robust platform for the reproducible and quantitative measurement of the entire repertoire of peptides presented by HLA molecules, an essential step towards the design of efficient immunotherapies.

Business intelligence tools for radiology: creating a prototype model using open-source tools.

PubMed

Prevedello, Luciano M; Andriole, Katherine P; Hanson, Richard; Kelly, Pauline; Khorasani, Ramin

2010-04-01

Digital radiology departments could benefit from the ability to integrate and visualize data (e.g. information reflecting complex workflow states) from all of their imaging and information management systems in one composite presentation view. Leveraging data warehousing tools developed in the business world may be one way to achieve this capability. In total, the concept of managing the information available in this data repository is known as Business Intelligence or BI. This paper describes the concepts used in Business Intelligence, their importance to modern Radiology, and the steps used in the creation of a prototype model of a data warehouse for BI using open-source tools.

Adaptive Acquisition: An Evolving Framework for Tailoring Engineering and Procurement of Defense Systems

DTIC Science & Technology

2017-01-31

mapping critical business workflows and then optimizing them with appropriate evolutionary technology choices is often called “ Product Line Architecture... technologies , products , services, and processes, and the USG evaluates them against its 360o requirements objectives, and refines them as appropriate, clarity...in rapidly evolving technological domains (e.g. by applying best commercial practices for open standard product line architecture.) An MP might be

DOE Office of Scientific and Technical Information (OSTI.GOV)

Punnoose, Ratish J.; Armstrong, Robert C.; Wong, Matthew H.

Formal methods have come into wide use because of their effectiveness in verifying "safety and security" requirements of digital systems; a set of requirements for which testing is mostly ineffective. Formal methods are routinely used in the design and verification of high-consequence digital systems in industry. This report outlines our work in assessing the capabilities of commercial and open source formal tools and the ways in which they can be leveraged in digital design workflows.

Real-time inverse kinematics for the upper limb: a model-based algorithm using segment orientations.

PubMed

Borbély, Bence J; Szolgay, Péter

2017-01-17

Model based analysis of human upper limb movements has key importance in understanding the motor control processes of our nervous system. Various simulation software packages have been developed over the years to perform model based analysis. These packages provide computationally intensive-and therefore off-line-solutions to calculate the anatomical joint angles from motion captured raw measurement data (also referred as inverse kinematics). In addition, recent developments in inertial motion sensing technology show that it may replace large, immobile and expensive optical systems with small, mobile and cheaper solutions in cases when a laboratory-free measurement setup is needed. The objective of the presented work is to extend the workflow of measurement and analysis of human arm movements with an algorithm that allows accurate and real-time estimation of anatomical joint angles for a widely used OpenSim upper limb kinematic model when inertial sensors are used for movement recording. The internal structure of the selected upper limb model is analyzed and used as the underlying platform for the development of the proposed algorithm. Based on this structure, a prototype marker set is constructed that facilitates the reconstruction of model-based joint angles using orientation data directly available from inertial measurement systems. The mathematical formulation of the reconstruction algorithm is presented along with the validation of the algorithm on various platforms, including embedded environments. Execution performance tables of the proposed algorithm show significant improvement on all tested platforms. Compared to OpenSim's Inverse Kinematics tool 50-15,000x speedup is achieved while maintaining numerical accuracy. The proposed algorithm is capable of real-time reconstruction of standardized anatomical joint angles even in embedded environments, establishing a new way for complex applications to take advantage of accurate and fast model-based inverse kinematics calculations.

An Extensible, Modular Architecture Coupling HydroShare and Tethys Platform to Deploy Water Science Web Apps

NASA Astrophysics Data System (ADS)

Nelson, J.; Ames, D. P.; Jones, N.; Tarboton, D. G.; Li, Z.; Qiao, X.; Crawley, S.

2016-12-01

As water resources data continue to move to the web in the form of well-defined, open access, machine readable web services provided by government, academic, and private institutions, there is increased opportunity to move additional parts of the water science workflow to the web (e.g. analysis, modeling, decision support, and collaboration.) Creating such web-based functionality can be extremely time-consuming and resource-intensive and can lead the erstwhile water scientist down a veritable cyberinfrastructure rabbit hole, through an unintended tunnel of transformation to become a Cyber-Wonderland software engineer. We posit that such transformations were never the intention of the research programs that fund earth science cyberinfrastructure, nor is it in the best interest of water researchers to spend exorbitant effort developing and deploying such technologies. This presentation will introduce a relatively simple and ready-to-use water science web app environment funded by the National Science Foundation that couples the new HydroShare data publishing system with the Tethys Platform web app development toolkit. The coupled system has already been shown to greatly lower the barrier to deploying of web based visualization and analysis tools for the CUAHSI Water Data Center and for the National Weather Service's National Water Model. The design and implementation of the developed web app architecture will be presented together key examples of existing apps created using this system. In each of the cases presented, water resources students with basic programming skills were able to develop and deploy highly functional web apps in a relatively short period of time (days to weeks) - allowing the focus to remain on water science rather on cyberinfrastructure. This presentation is accompanied by an open invitation for new collaborations that use the HydroShare-Tethys web app environment.

From Provenance Standards and Tools to Queries and Actionable Provenance

NASA Astrophysics Data System (ADS)

Ludaescher, B.

2017-12-01

The W3C PROV standard provides a minimal core for sharing retrospective provenance information for scientific workflows and scripts. PROV extensions such as DataONE's ProvONE model are necessary for linking runtime observables in retrospective provenance records with conceptual-level prospective provenance information, i.e., workflow (or dataflow) graphs. Runtime provenance recorders, such as DataONE's RunManager for R, or noWorkflow for Python capture retrospective provenance automatically. YesWorkflow (YW) is a toolkit that allows researchers to declare high-level prospective provenance models of scripts via simple inline comments (YW-annotations), revealing the computational modules and dataflow dependencies in the script. By combining and linking both forms of provenance, important queries and use cases can be supported that neither provenance model can afford on its own. We present existing and emerging provenance tools developed for the DataONE and SKOPE (Synthesizing Knowledge of Past Environments) projects. We show how the different tools can be used individually and in combination to model, capture, share, query, and visualize provenance information. We also present challenges and opportunities for making provenance information more immediately actionable for the researchers who create it in the first place. We argue that such a shift towards "provenance-for-self" is necessary to accelerate the creation, sharing, and use of provenance in support of transparent, reproducible computational and data science.

Critical care physician cognitive task analysis: an exploratory study

PubMed Central

Fackler, James C; Watts, Charles; Grome, Anna; Miller, Thomas; Crandall, Beth; Pronovost, Peter

2009-01-01

Introduction For better or worse, the imposition of work-hour limitations on house-staff has imperiled continuity and/or improved decision-making. Regardless, the workflow of every physician team in every academic medical centre has been irrevocably altered. We explored the use of cognitive task analysis (CTA) techniques, most commonly used in other high-stress and time-sensitive environments, to analyse key cognitive activities in critical care medicine. The study objective was to assess the usefulness of CTA as an analytical tool in order that physician cognitive tasks may be understood and redistributed within the work-hour limited medical decision-making teams. Methods After approval from each Institutional Review Board, two intensive care units (ICUs) within major university teaching hospitals served as data collection sites for CTA observations and interviews of critical care providers. Results Five broad categories of cognitive activities were identified: pattern recognition; uncertainty management; strategic vs. tactical thinking; team coordination and maintenance of common ground; and creation and transfer of meaning through stories. Conclusions CTA within the framework of Naturalistic Decision Making is a useful tool to understand the critical care process of decision-making and communication. The separation of strategic and tactical thinking has implications for workflow redesign. Given the global push for work-hour limitations, such workflow redesign is occurring. Further work with CTA techniques will provide important insights toward rational, rather than random, workflow changes. PMID:19265517

Critical care physician cognitive task analysis: an exploratory study.

PubMed

Fackler, James C; Watts, Charles; Grome, Anna; Miller, Thomas; Crandall, Beth; Pronovost, Peter

2009-01-01

For better or worse, the imposition of work-hour limitations on house-staff has imperiled continuity and/or improved decision-making. Regardless, the workflow of every physician team in every academic medical centre has been irrevocably altered. We explored the use of cognitive task analysis (CTA) techniques, most commonly used in other high-stress and time-sensitive environments, to analyse key cognitive activities in critical care medicine. The study objective was to assess the usefulness of CTA as an analytical tool in order that physician cognitive tasks may be understood and redistributed within the work-hour limited medical decision-making teams. After approval from each Institutional Review Board, two intensive care units (ICUs) within major university teaching hospitals served as data collection sites for CTA observations and interviews of critical care providers. Five broad categories of cognitive activities were identified: pattern recognition; uncertainty management; strategic vs. tactical thinking; team coordination and maintenance of common ground; and creation and transfer of meaning through stories. CTA within the framework of Naturalistic Decision Making is a useful tool to understand the critical care process of decision-making and communication. The separation of strategic and tactical thinking has implications for workflow redesign. Given the global push for work-hour limitations, such workflow redesign is occurring. Further work with CTA techniques will provide important insights toward rational, rather than random, workflow changes.

A Web application for the management of clinical workflow in image‐guided and adaptive proton therapy for prostate cancer treatments

PubMed Central

Boes, Peter; Ho, Meng Wei; Li, Zuofeng

2015-01-01

Image‐guided radiotherapy (IGRT), based on radiopaque markers placed in the prostate gland, was used for proton therapy of prostate patients. Orthogonal X‐rays and the IBA Digital Image Positioning System (DIPS) were used for setup correction prior to treatment and were repeated after treatment delivery. Following a rationale for margin estimates similar to that of van Herk,(1) the daily post‐treatment DIPS data were analyzed to determine if an adaptive radiotherapy plan was necessary. A Web application using ASP.NET MVC5, Entity Framework, and an SQL database was designed to automate this process. The designed features included state‐of‐the‐art Web technologies, a domain model closely matching the workflow, a database‐supporting concurrency and data mining, access to the DIPS database, secured user access and roles management, and graphing and analysis tools. The Model‐View‐Controller (MVC) paradigm allowed clean domain logic, unit testing, and extensibility. Client‐side technologies, such as jQuery, jQuery Plug‐ins, and Ajax, were adopted to achieve a rich user environment and fast response. Data models included patients, staff, treatment fields and records, correction vectors, DIPS images, and association logics. Data entry, analysis, workflow logics, and notifications were implemented. The system effectively modeled the clinical workflow and IGRT process. PACS number: 87 PMID:26103504

SQL is Dead; Long-live SQL: Relational Database Technology in Science Contexts

NASA Astrophysics Data System (ADS)

Howe, B.; Halperin, D.

2014-12-01

Relational databases are often perceived as a poor fit in science contexts: Rigid schemas, poor support for complex analytics, unpredictable performance, significant maintenance and tuning requirements --- these idiosyncrasies often make databases unattractive in science contexts characterized by heterogeneous data sources, complex analysis tasks, rapidly changing requirements, and limited IT budgets. In this talk, I'll argue that although the value proposition of typical relational database systems are weak in science, the core ideas that power relational databases have become incredibly prolific in open source science software, and are emerging as a universal abstraction for both big data and small data. In addition, I'll talk about two open source systems we are building to "jailbreak" the core technology of relational databases and adapt them for use in science. The first is SQLShare, a Database-as-a-Service system supporting collaborative data analysis and exchange by reducing database use to an Upload-Query-Share workflow with no installation, schema design, or configuration required. The second is Myria, a service that supports much larger scale data, complex analytics, and supports multiple back end systems. Finally, I'll describe some of the ways our collaborators in oceanography, astronomy, biology, fisheries science, and more are using these systems to replace script-based workflows for reasons of performance, flexibility, and convenience.

Automatic system testing of a decision support system for insulin dosing using Google Android.

PubMed

Spat, Stephan; Höll, Bernhard; Petritsch, Georg; Schaupp, Lukas; Beck, Peter; Pieber, Thomas R

2013-01-01

Hyperglycaemia in hospitalized patients is a common and costly health care problem. The GlucoTab system is a mobile workflow and decision support system, aiming to facilitate efficient and safe glycemic control of non-critically ill patients. Being a medical device, the GlucoTab requires extensive and reproducible testing. A framework for high-volume, reproducible and automated system testing of the GlucoTab system was set up applying several Open Source tools for test automation and system time handling. The REACTION insulin titration protocol was investigated in a paper-based clinical trial (PBCT). In order to validate the GlucoTab system, data from this trial was used for simulation and system tests. In total, 1190 decision support action points were identified and simulated. Four data points (0.3%) resulted in a GlucoTab system error caused by a defective implementation. In 144 data points (12.1%), calculation errors of physicians and nurses in the PBCT were detected. The test framework was able to verify manual calculation of insulin doses and detect relatively many user errors and workflow anomalies in the PBCT data. This shows the high potential of the electronic decision support application to improve safety of implementation of an insulin titration protocol and workflow management system in clinical wards.

PubMedPortable: A Framework for Supporting the Development of Text Mining Applications.

PubMed

Döring, Kersten; Grüning, Björn A; Telukunta, Kiran K; Thomas, Philippe; Günther, Stefan

2016-01-01

Information extraction from biomedical literature is continuously growing in scope and importance. Many tools exist that perform named entity recognition, e.g. of proteins, chemical compounds, and diseases. Furthermore, several approaches deal with the extraction of relations between identified entities. The BioCreative community supports these developments with yearly open challenges, which led to a standardised XML text annotation format called BioC. PubMed provides access to the largest open biomedical literature repository, but there is no unified way of connecting its data to natural language processing tools. Therefore, an appropriate data environment is needed as a basis to combine different software solutions and to develop customised text mining applications. PubMedPortable builds a relational database and a full text index on PubMed citations. It can be applied either to the complete PubMed data set or an arbitrary subset of downloaded PubMed XML files. The software provides the infrastructure to combine stand-alone applications by exporting different data formats, e.g. BioC. The presented workflows show how to use PubMedPortable to retrieve, store, and analyse a disease-specific data set. The provided use cases are well documented in the PubMedPortable wiki. The open-source software library is small, easy to use, and scalable to the user's system requirements. It is freely available for Linux on the web at https://github.com/KerstenDoering/PubMedPortable and for other operating systems as a virtual container. The approach was tested extensively and applied successfully in several projects.

PubMedPortable: A Framework for Supporting the Development of Text Mining Applications

PubMed Central

Döring, Kersten; Grüning, Björn A.; Telukunta, Kiran K.; Thomas, Philippe; Günther, Stefan

2016-01-01

Information extraction from biomedical literature is continuously growing in scope and importance. Many tools exist that perform named entity recognition, e.g. of proteins, chemical compounds, and diseases. Furthermore, several approaches deal with the extraction of relations between identified entities. The BioCreative community supports these developments with yearly open challenges, which led to a standardised XML text annotation format called BioC. PubMed provides access to the largest open biomedical literature repository, but there is no unified way of connecting its data to natural language processing tools. Therefore, an appropriate data environment is needed as a basis to combine different software solutions and to develop customised text mining applications. PubMedPortable builds a relational database and a full text index on PubMed citations. It can be applied either to the complete PubMed data set or an arbitrary subset of downloaded PubMed XML files. The software provides the infrastructure to combine stand-alone applications by exporting different data formats, e.g. BioC. The presented workflows show how to use PubMedPortable to retrieve, store, and analyse a disease-specific data set. The provided use cases are well documented in the PubMedPortable wiki. The open-source software library is small, easy to use, and scalable to the user’s system requirements. It is freely available for Linux on the web at https://github.com/KerstenDoering/PubMedPortable and for other operating systems as a virtual container. The approach was tested extensively and applied successfully in several projects. PMID:27706202

pyOpenMS: a Python-based interface to the OpenMS mass-spectrometry algorithm library.

PubMed

Röst, Hannes L; Schmitt, Uwe; Aebersold, Ruedi; Malmström, Lars

2014-01-01

pyOpenMS is an open-source, Python-based interface to the C++ OpenMS library, providing facile access to a feature-rich, open-source algorithm library for MS-based proteomics analysis. It contains Python bindings that allow raw access to the data structures and algorithms implemented in OpenMS, specifically those for file access (mzXML, mzML, TraML, mzIdentML among others), basic signal processing (smoothing, filtering, de-isotoping, and peak-picking) and complex data analysis (including label-free, SILAC, iTRAQ, and SWATH analysis tools). pyOpenMS thus allows fast prototyping and efficient workflow development in a fully interactive manner (using the interactive Python interpreter) and is also ideally suited for researchers not proficient in C++. In addition, our code to wrap a complex C++ library is completely open-source, allowing other projects to create similar bindings with ease. The pyOpenMS framework is freely available at https://pypi.python.org/pypi/pyopenms while the autowrap tool to create Cython code automatically is available at https://pypi.python.org/pypi/autowrap (both released under the 3-clause BSD licence). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Direct infusion mass spectrometry metabolomics dataset: a benchmark for data processing and quality control

PubMed Central

Kirwan, Jennifer A; Weber, Ralf J M; Broadhurst, David I; Viant, Mark R

2014-01-01

Direct-infusion mass spectrometry (DIMS) metabolomics is an important approach for characterising molecular responses of organisms to disease, drugs and the environment. Increasingly large-scale metabolomics studies are being conducted, necessitating improvements in both bioanalytical and computational workflows to maintain data quality. This dataset represents a systematic evaluation of the reproducibility of a multi-batch DIMS metabolomics study of cardiac tissue extracts. It comprises of twenty biological samples (cow vs. sheep) that were analysed repeatedly, in 8 batches across 7 days, together with a concurrent set of quality control (QC) samples. Data are presented from each step of the workflow and are available in MetaboLights. The strength of the dataset is that intra- and inter-batch variation can be corrected using QC spectra and the quality of this correction assessed independently using the repeatedly-measured biological samples. Originally designed to test the efficacy of a batch-correction algorithm, it will enable others to evaluate novel data processing algorithms. Furthermore, this dataset serves as a benchmark for DIMS metabolomics, derived using best-practice workflows and rigorous quality assessment. PMID:25977770

Automation and workflow considerations for embedding Digimarc Barcodes at scale

NASA Astrophysics Data System (ADS)

Rodriguez, Tony; Haaga, Don; Calhoon, Sean

2015-03-01

The Digimarc® Barcode is a digital watermark applied to packages and variable data labels that carries GS1 standard GTIN-14 data traditionally carried by a 1-D barcode. The Digimarc Barcode can be read with smartphones and imaging-based barcode readers commonly used in grocery and retail environments. Using smartphones, consumers can engage with products and retailers can materially increase the speed of check-out, increasing store margins and providing a better experience for shoppers. Internal testing has shown an average of 53% increase in scanning throughput, enabling 100's of millions of dollars in cost savings [1] for retailers when deployed at scale. To get to scale, the process of embedding a digital watermark must be automated and integrated within existing workflows. Creating the tools and processes to do so represents a new challenge for the watermarking community. This paper presents a description and an analysis of the workflow implemented by Digimarc to deploy the Digimarc Barcode at scale. An overview of the tools created and lessons learned during the introduction of technology to the market are provided.

Enabling Big Geoscience Data Analytics with a Cloud-Based, MapReduce-Enabled and Service-Oriented Workflow Framework

PubMed Central

Li, Zhenlong; Yang, Chaowei; Jin, Baoxuan; Yu, Manzhu; Liu, Kai; Sun, Min; Zhan, Matthew

2015-01-01

Geoscience observations and model simulations are generating vast amounts of multi-dimensional data. Effectively analyzing these data are essential for geoscience studies. However, the tasks are challenging for geoscientists because processing the massive amount of data is both computing and data intensive in that data analytics requires complex procedures and multiple tools. To tackle these challenges, a scientific workflow framework is proposed for big geoscience data analytics. In this framework techniques are proposed by leveraging cloud computing, MapReduce, and Service Oriented Architecture (SOA). Specifically, HBase is adopted for storing and managing big geoscience data across distributed computers. MapReduce-based algorithm framework is developed to support parallel processing of geoscience data. And service-oriented workflow architecture is built for supporting on-demand complex data analytics in the cloud environment. A proof-of-concept prototype tests the performance of the framework. Results show that this innovative framework significantly improves the efficiency of big geoscience data analytics by reducing the data processing time as well as simplifying data analytical procedures for geoscientists. PMID:25742012

A preliminary model of work during initial examination and treatment planning appointments.

PubMed

Irwin, J Y; Torres-Urquidy, M H; Schleyer, T; Monaco, V

2009-01-10

Objective This study's objective was to formally describe the work process for charting and treatment planning in general dental practice to inform the design of a new clinical computing environment.Methods Using a process called contextual inquiry, researchers observed 23 comprehensive examination and treatment planning sessions during 14 visits to 12 general US dental offices. For each visit, field notes were analysed and reformulated as formalised models. Subsequently, each model type was consolidated across all offices and visits. Interruptions to the workflow, called breakdowns, were identified.Results Clinical work during dental examination and treatment planning appointments is a highly collaborative activity involving dentists, hygienists and assistants. Personnel with multiple overlapping roles complete complex multi-step tasks supported by a large and varied collection of equipment, artifacts and technology. Most of the breakdowns were related to technology which interrupted the workflow, caused rework and increased the number of steps in work processes.Conclusion Current dental software could be significantly improved with regard to its support for communication and collaboration, workflow, information design and presentation, information content, and data entry.

Procedural Modeling for Rapid-Prototyping of Multiple Building Phases

NASA Astrophysics Data System (ADS)

Saldana, M.; Johanson, C.

2013-02-01

RomeLab is a multidisciplinary working group at UCLA that uses the city of Rome as a laboratory for the exploration of research approaches and dissemination practices centered on the intersection of space and time in antiquity. In this paper we present a multiplatform workflow for the rapid-prototyping of historical cityscapes through the use of geographic information systems, procedural modeling, and interactive game development. Our workflow begins by aggregating archaeological data in a GIS database. Next, 3D building models are generated from the ArcMap shapefiles in Esri CityEngine using procedural modeling techniques. A GIS-based terrain model is also adjusted in CityEngine to fit the building elevations. Finally, the terrain and city models are combined in Unity, a game engine which we used to produce web-based interactive environments which are linked to the GIS data using keyhole markup language (KML). The goal of our workflow is to demonstrate that knowledge generated within a first-person virtual world experience can inform the evaluation of data derived from textual and archaeological sources, and vice versa.

Enabling big geoscience data analytics with a cloud-based, MapReduce-enabled and service-oriented workflow framework.

PubMed

Li, Zhenlong; Yang, Chaowei; Jin, Baoxuan; Yu, Manzhu; Liu, Kai; Sun, Min; Zhan, Matthew

2015-01-01

Geoscience observations and model simulations are generating vast amounts of multi-dimensional data. Effectively analyzing these data are essential for geoscience studies. However, the tasks are challenging for geoscientists because processing the massive amount of data is both computing and data intensive in that data analytics requires complex procedures and multiple tools. To tackle these challenges, a scientific workflow framework is proposed for big geoscience data analytics. In this framework techniques are proposed by leveraging cloud computing, MapReduce, and Service Oriented Architecture (SOA). Specifically, HBase is adopted for storing and managing big geoscience data across distributed computers. MapReduce-based algorithm framework is developed to support parallel processing of geoscience data. And service-oriented workflow architecture is built for supporting on-demand complex data analytics in the cloud environment. A proof-of-concept prototype tests the performance of the framework. Results show that this innovative framework significantly improves the efficiency of big geoscience data analytics by reducing the data processing time as well as simplifying data analytical procedures for geoscientists.

Reproducible Bioconductor workflows using browser-based interactive notebooks and containers.

PubMed

Almugbel, Reem; Hung, Ling-Hong; Hu, Jiaming; Almutairy, Abeer; Ortogero, Nicole; Tamta, Yashaswi; Yeung, Ka Yee

2018-01-01

Bioinformatics publications typically include complex software workflows that are difficult to describe in a manuscript. We describe and demonstrate the use of interactive software notebooks to document and distribute bioinformatics research. We provide a user-friendly tool, BiocImageBuilder, that allows users to easily distribute their bioinformatics protocols through interactive notebooks uploaded to either a GitHub repository or a private server. We present four different interactive Jupyter notebooks using R and Bioconductor workflows to infer differential gene expression, analyze cross-platform datasets, process RNA-seq data and KinomeScan data. These interactive notebooks are available on GitHub. The analytical results can be viewed in a browser. Most importantly, the software contents can be executed and modified. This is accomplished using Binder, which runs the notebook inside software containers, thus avoiding the need to install any software and ensuring reproducibility. All the notebooks were produced using custom files generated by BiocImageBuilder. BiocImageBuilder facilitates the publication of workflows with a point-and-click user interface. We demonstrate that interactive notebooks can be used to disseminate a wide range of bioinformatics analyses. The use of software containers to mirror the original software environment ensures reproducibility of results. Parameters and code can be dynamically modified, allowing for robust verification of published results and encouraging rapid adoption of new methods. Given the increasing complexity of bioinformatics workflows, we anticipate that these interactive software notebooks will become as necessary for documenting software methods as traditional laboratory notebooks have been for documenting bench protocols, and as ubiquitous. © The Author 2017. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Multispectral remote sensing from unmanned aircraft: image processing workflows and applications for rangeland environments

USDA-ARS?s Scientific Manuscript database

Using unmanned aircraft systems (UAS) as remote sensing platforms offers the unique ability for repeated deployment for acquisition of high temporal resolution data at very high spatial resolution. Most image acquisitions from UAS have been in the visible bands, while multispectral remote sensing ap...

Solutions for Mining Distributed Scientific Data

NASA Astrophysics Data System (ADS)

Lynnes, C.; Pham, L.; Graves, S.; Ramachandran, R.; Maskey, M.; Keiser, K.

2007-12-01

Researchers at the University of Alabama in Huntsville (UAH) and the Goddard Earth Sciences Data and Information Services Center (GES DISC) are working on approaches and methodologies facilitating the analysis of large amounts of distributed scientific data. Despite the existence of full-featured analysis tools, such as the Algorithm Development and Mining (ADaM) toolkit from UAH, and data repositories, such as the GES DISC, that provide online access to large amounts of data, there remain obstacles to getting the analysis tools and the data together in a workable environment. Does one bring the data to the tools or deploy the tools close to the data? The large size of many current Earth science datasets incurs significant overhead in network transfer for analysis workflows, even with the advanced networking capabilities that are available between many educational and government facilities. The UAH and GES DISC team are developing a capability to define analysis workflows using distributed services and online data resources. We are developing two solutions for this problem that address different analysis scenarios. The first is a Data Center Deployment of the analysis services for large data selections, orchestrated by a remotely defined analysis workflow. The second is a Data Mining Center approach of providing a cohesive analysis solution for smaller subsets of data. The two approaches can be complementary and thus provide flexibility for researchers to exploit the best solution for their data requirements. The Data Center Deployment of the analysis services has been implemented by deploying ADaM web services at the GES DISC so they can access the data directly, without the need of network transfers. Using the Mining Workflow Composer, a user can define an analysis workflow that is then submitted through a Web Services interface to the GES DISC for execution by a processing engine. The workflow definition is composed, maintained and executed at a distributed location, but most of the actual services comprising the workflow are available local to the GES DISC data repository. Additional refinements will ultimately provide a package that is easily implemented and configured at additional data centers for analysis of additional science data sets. Enhancements to the ADaM toolkit allow the staging of distributed data wherever the services are deployed, to support a Data Mining Center that can provide additional computational resources, large storage of output, easier addition and updates to available services, and access to data from multiple repositories. The Data Mining Center case provides researchers more flexibility to quickly try different workflow configurations and refine the process, using smaller amounts of data that may likely be transferred from distributed online repositories. This environment is sufficient for some analyses, but can also be used as an initial sandbox to test and refine a solution before staging the execution at a Data Center Deployment. Detection of airborne dust both over water and land in MODIS imagery using mining services for both solutions will be presented. The dust detection is just one possible example of the mining and analysis capabilities the proposed mining services solutions will provide to the science community. More information about the available services and the current status of this project is available at http://www.itsc.uah.edu/mws/

ATAQS: A computational software tool for high throughput transition optimization and validation for selected reaction monitoring mass spectrometry

PubMed Central

2011-01-01

Background Since its inception, proteomics has essentially operated in a discovery mode with the goal of identifying and quantifying the maximal number of proteins in a sample. Increasingly, proteomic measurements are also supporting hypothesis-driven studies, in which a predetermined set of proteins is consistently detected and quantified in multiple samples. Selected reaction monitoring (SRM) is a targeted mass spectrometric technique that supports the detection and quantification of specific proteins in complex samples at high sensitivity and reproducibility. Here, we describe ATAQS, an integrated software platform that supports all stages of targeted, SRM-based proteomics experiments including target selection, transition optimization and post acquisition data analysis. This software will significantly facilitate the use of targeted proteomic techniques and contribute to the generation of highly sensitive, reproducible and complete datasets that are particularly critical for the discovery and validation of targets in hypothesis-driven studies in systems biology. Result We introduce a new open source software pipeline, ATAQS (Automated and Targeted Analysis with Quantitative SRM), which consists of a number of modules that collectively support the SRM assay development workflow for targeted proteomic experiments (project management and generation of protein, peptide and transitions and the validation of peptide detection by SRM). ATAQS provides a flexible pipeline for end-users by allowing the workflow to start or end at any point of the pipeline, and for computational biologists, by enabling the easy extension of java algorithm classes for their own algorithm plug-in or connection via an external web site. This integrated system supports all steps in a SRM-based experiment and provides a user-friendly GUI that can be run by any operating system that allows the installation of the Mozilla Firefox web browser. Conclusions Targeted proteomics via SRM is a powerful new technique that enables the reproducible and accurate identification and quantification of sets of proteins of interest. ATAQS is the first open-source software that supports all steps of the targeted proteomics workflow. ATAQS also provides software API (Application Program Interface) documentation that enables the addition of new algorithms to each of the workflow steps. The software, installation guide and sample dataset can be found in http://tools.proteomecenter.org/ATAQS/ATAQS.html PMID:21414234

A Smart City Lighting Case Study on an OpenStack-Powered Infrastructure.

PubMed

Merlino, Giovanni; Bruneo, Dario; Distefano, Salvatore; Longo, Francesco; Puliafito, Antonio; Al-Anbuky, Adnan

2015-07-06

The adoption of embedded systems, mobile devices and other smart devices keeps rising globally, and the scope of their involvement broadens, for instance, in smart city-like scenarios. In light of this, a pressing need emerges to tame such complexity and reuse as much tooling as possible without resorting to vertical ad hoc solutions, while at the same time taking into account valid options with regard to infrastructure management and other more advanced functionalities. Existing solutions mainly focus on core mechanisms and do not allow one to scale by leveraging infrastructure or adapt to a variety of scenarios, especially if actuators are involved in the loop. A new, more flexible, cloud-based approach, able to provide device-focused workflows, is required. In this sense, a widely-used and competitive framework for infrastructure as a service, such as OpenStack, with its breadth in terms of feature coverage and expanded scope, looks to fit the bill, replacing current application-specific approaches with an innovative application-agnostic one. This work thus describes the rationale, efforts and results so far achieved for an integration of IoT paradigms and resource ecosystems with such a kind of cloud-oriented device-centric environment, by focusing on a smart city scenario, namely a park smart lighting example, and featuring data collection, data visualization, event detection and coordinated reaction, as example use cases of such integration.

An automated, open-source pipeline for mass production of digital elevation models (DEMs) from very-high-resolution commercial stereo satellite imagery

NASA Astrophysics Data System (ADS)

Shean, David E.; Alexandrov, Oleg; Moratto, Zachary M.; Smith, Benjamin E.; Joughin, Ian R.; Porter, Claire; Morin, Paul

2016-06-01

We adapted the automated, open source NASA Ames Stereo Pipeline (ASP) to generate digital elevation models (DEMs) and orthoimages from very-high-resolution (VHR) commercial imagery of the Earth. These modifications include support for rigorous and rational polynomial coefficient (RPC) sensor models, sensor geometry correction, bundle adjustment, point cloud co-registration, and significant improvements to the ASP code base. We outline a processing workflow for ˜0.5 m ground sample distance (GSD) DigitalGlobe WorldView-1 and WorldView-2 along-track stereo image data, with an overview of ASP capabilities, an evaluation of ASP correlator options, benchmark test results, and two case studies of DEM accuracy. Output DEM products are posted at ˜2 m with direct geolocation accuracy of <5.0 m CE90/LE90. An automated iterative closest-point (ICP) co-registration tool reduces absolute vertical and horizontal error to <0.5 m where appropriate ground-control data are available, with observed standard deviation of ˜0.1-0.5 m for overlapping, co-registered DEMs (n = 14, 17). While ASP can be used to process individual stereo pairs on a local workstation, the methods presented here were developed for large-scale batch processing in a high-performance computing environment. We are leveraging these resources to produce dense time series and regional mosaics for the Earth's polar regions.

NeuroMatic: An Integrated Open-Source Software Toolkit for Acquisition, Analysis and Simulation of Electrophysiological Data

PubMed Central

Rothman, Jason S.; Silver, R. Angus

2018-01-01

Acquisition, analysis and simulation of electrophysiological properties of the nervous system require multiple software packages. This makes it difficult to conserve experimental metadata and track the analysis performed. It also complicates certain experimental approaches such as online analysis. To address this, we developed NeuroMatic, an open-source software toolkit that performs data acquisition (episodic, continuous and triggered recordings), data analysis (spike rasters, spontaneous event detection, curve fitting, stationarity) and simulations (stochastic synaptic transmission, synaptic short-term plasticity, integrate-and-fire and Hodgkin-Huxley-like single-compartment models). The merging of a wide range of tools into a single package facilitates a more integrated style of research, from the development of online analysis functions during data acquisition, to the simulation of synaptic conductance trains during dynamic-clamp experiments. Moreover, NeuroMatic has the advantage of working within Igor Pro, a platform-independent environment that includes an extensive library of built-in functions, a history window for reviewing the user's workflow and the ability to produce publication-quality graphics. Since its original release, NeuroMatic has been used in a wide range of scientific studies and its user base has grown considerably. NeuroMatic version 3.0 can be found at http://www.neuromatic.thinkrandom.com and https://github.com/SilverLabUCL/NeuroMatic. PMID:29670519

A Smart City Lighting Case Study on an OpenStack-Powered Infrastructure

PubMed Central

Merlino, Giovanni; Bruneo, Dario; Distefano, Salvatore; Longo, Francesco; Puliafito, Antonio; Al-Anbuky, Adnan

2015-01-01

The adoption of embedded systems, mobile devices and other smart devices keeps rising globally, and the scope of their involvement broadens, for instance, in smart city-like scenarios. In light of this, a pressing need emerges to tame such complexity and reuse as much tooling as possible without resorting to vertical ad hoc solutions, while at the same time taking into account valid options with regard to infrastructure management and other more advanced functionalities. Existing solutions mainly focus on core mechanisms and do not allow one to scale by leveraging infrastructure or adapt to a variety of scenarios, especially if actuators are involved in the loop. A new, more flexible, cloud-based approach, able to provide device-focused workflows, is required. In this sense, a widely-used and competitive framework for infrastructure as a service, such as OpenStack, with its breadth in terms of feature coverage and expanded scope, looks to fit the bill, replacing current application-specific approaches with an innovative application-agnostic one. This work thus describes the rationale, efforts and results so far achieved for an integration of IoT paradigms and resource ecosystems with such a kind of cloud-oriented device-centric environment, by focusing on a smart city scenario, namely a park smart lighting example, and featuring data collection, data visualization, event detection and coordinated reaction, as example use cases of such integration. PMID:26153775

Data Provenance Hybridization Supporting Extreme-Scale Scientific WorkflowApplications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elsethagen, Todd O.; Stephan, Eric G.; Raju, Bibi

As high performance computing (HPC) infrastructures continue to grow in capability and complexity, so do the applications that they serve. HPC and distributed-area computing (DAC) (e.g. grid and cloud) users are looking increasingly toward workflow solutions to orchestrate their complex application coupling, pre- and post-processing needs To gain insight and a more quantitative understanding of a workflow’s performance our method includes not only the capture of traditional provenance information, but also the capture and integration of system environment metrics helping to give context and explanation for a workflow’s execution. In this paper, we describe IPPD’s provenance management solution (ProvEn) andmore » its hybrid data store combining both of these data provenance perspectives.« less

Semantics-enabled service discovery framework in the SIMDAT pharma grid.

PubMed

Qu, Cangtao; Zimmermann, Falk; Kumpf, Kai; Kamuzinzi, Richard; Ledent, Valérie; Herzog, Robert

2008-03-01

We present the design and implementation of a semantics-enabled service discovery framework in the data Grids for process and product development using numerical simulation and knowledge discovery (SIMDAT) Pharma Grid, an industry-oriented Grid environment for integrating thousands of Grid-enabled biological data services and analysis services. The framework consists of three major components: the Web ontology language (OWL)-description logic (DL)-based biological domain ontology, OWL Web service ontology (OWL-S)-based service annotation, and semantic matchmaker based on the ontology reasoning. Built upon the framework, workflow technologies are extensively exploited in the SIMDAT to assist biologists in (semi)automatically performing in silico experiments. We present a typical usage scenario through the case study of a biological workflow: IXodus.

Digital pathology in clinical use: where are we now and what is holding us back?

PubMed

Griffin, Jon; Treanor, Darren

2017-01-01

Whole slide imaging is being used increasingly in research applications and in frozen section, consultation and external quality assurance practice. Digital pathology, when integrated with other digital tools such as barcoding, specimen tracking and digital dictation, can be integrated into the histopathology workflow, from specimen accession to report sign-out. These elements can bring about improvements in the safety, quality and efficiency of a histopathology department. The present paper reviews the evidence for these benefits. We then discuss the challenges of implementing a fully digital pathology workflow, including the regulatory environment, validation of whole slide imaging and the evidence for the design of a digital pathology workstation. © 2016 John Wiley & Sons Ltd.

Toward a Proof of Concept Cloud Framework for Physics Applications on Blue Gene Supercomputers

NASA Astrophysics Data System (ADS)

Dreher, Patrick; Scullin, William; Vouk, Mladen

2015-09-01

Traditional high performance supercomputers are capable of delivering large sustained state-of-the-art computational resources to physics applications over extended periods of time using batch processing mode operating environments. However, today there is an increasing demand for more complex workflows that involve large fluctuations in the levels of HPC physics computational requirements during the simulations. Some of the workflow components may also require a richer set of operating system features and schedulers than normally found in a batch oriented HPC environment. This paper reports on progress toward a proof of concept design that implements a cloud framework onto BG/P and BG/Q platforms at the Argonne Leadership Computing Facility. The BG/P implementation utilizes the Kittyhawk utility and the BG/Q platform uses an experimental heterogeneous FusedOS operating system environment. Both platforms use the Virtual Computing Laboratory as the cloud computing system embedded within the supercomputer. This proof of concept design allows a cloud to be configured so that it can capitalize on the specialized infrastructure capabilities of a supercomputer and the flexible cloud configurations without resorting to virtualization. Initial testing of the proof of concept system is done using the lattice QCD MILC code. These types of user reconfigurable environments have the potential to deliver experimental schedulers and operating systems within a working HPC environment for physics computations that may be different from the native OS and schedulers on production HPC supercomputers.

Towards open collaborative health informatics - The Role of free/libre open source principles. Contribution of the IMIA Open Source Health Informatics Working Group.

PubMed

Karopka, T; Schmuhl, H; Marcelo, A; Molin, J Dal; Wright, G

2011-01-01

: To analyze the contribution of Free/Libre Open Source Software in health care (FLOSS-HC) and to give perspectives for future developments. The paper summarizes FLOSS-related trends in health care as anticipated by members of the IMIA Open Source Working Group. Data were obtained through literature review and personal experience and observations of the authors in the last two decades. A status quo is given by a frequency analysis of the database of Medfloss.org, one of the world's largest platforms dedicated to FLOSS-HC. The authors discuss current problems in the field of health care and finally give a prospective roadmap, a projection of the potential influences of FLOSS in health care. FLOSS-HC already exists for more than 2 decades. Several projects have shown that FLOSS may produce highly competitive alternatives to proprietary solutions that are at least equivalent in usability and have a better total cost of ownership ratio. The Medfloss.org database currently lists 221 projects of diverse application types. FLOSS principles hold a great potential for addressing several of the most critical problems in health care IT. The authors argue that an ecosystem perspective is relevant and that FLOSS principles are best suited to create health IT systems that are able to evolve over time as medical knowledge, technologies, insights, workflows etc. continuously change. All these factors that inherently influence the development of health IT systems are changing at an ever growing pace. Traditional models of software engineering are not able to follow these changes and provide up-to-date systems for an acceptable cost/value ratio. To allow FLOSS to positively influence Health IT in the future a "FLOSS-friendly" environment has to be provided. Policy makers should resolve uncertainties in the legal framework that disfavor FLOSS. Certification procedures should be specified in a way that they do not raise additional barriers for FLOSS.

Scientific Utopia: An agenda for improving scientific communication (Invited)

NASA Astrophysics Data System (ADS)

Nosek, B.

2013-12-01

The scientist's primary incentive is publication. In the present culture, open practices do not increase chances of publication, and they often require additional work. Practicing the abstract scientific values of openness and reproducibility thus requires behaviors in addition to those relevant for the primary, concrete rewards. When in conflict, concrete rewards are likely to dominate over abstract ones. As a consequence, the reward structure for scientists does not encourage openness and reproducibility. This can be changed by nudging incentives to align scientific practices with scientific values. Science will benefit by creating and connecting technologies that nudge incentives while supporting and improving the scientific workflow. For example, it should be as easy to search the research literature for my topic as it is to search the Internet to find hilarious videos of cats falling off of furniture. I will introduce the Center for Open Science (http://centerforopenscience.org/) and efforts to improve openness and reproducibility such as http://openscienceframework.org/. There will be no cats.

GeNNet: an integrated platform for unifying scientific workflows and graph databases for transcriptome data analysis

PubMed Central

Gadelha, Luiz; Ribeiro-Alves, Marcelo; Porto, Fábio

2017-01-01

There are many steps in analyzing transcriptome data, from the acquisition of raw data to the selection of a subset of representative genes that explain a scientific hypothesis. The data produced can be represented as networks of interactions among genes and these may additionally be integrated with other biological databases, such as Protein-Protein Interactions, transcription factors and gene annotation. However, the results of these analyses remain fragmented, imposing difficulties, either for posterior inspection of results, or for meta-analysis by the incorporation of new related data. Integrating databases and tools into scientific workflows, orchestrating their execution, and managing the resulting data and its respective metadata are challenging tasks. Additionally, a great amount of effort is equally required to run in-silico experiments to structure and compose the information as needed for analysis. Different programs may need to be applied and different files are produced during the experiment cycle. In this context, the availability of a platform supporting experiment execution is paramount. We present GeNNet, an integrated transcriptome analysis platform that unifies scientific workflows with graph databases for selecting relevant genes according to the evaluated biological systems. It includes GeNNet-Wf, a scientific workflow that pre-loads biological data, pre-processes raw microarray data and conducts a series of analyses including normalization, differential expression inference, clusterization and gene set enrichment analysis. A user-friendly web interface, GeNNet-Web, allows for setting parameters, executing, and visualizing the results of GeNNet-Wf executions. To demonstrate the features of GeNNet, we performed case studies with data retrieved from GEO, particularly using a single-factor experiment in different analysis scenarios. As a result, we obtained differentially expressed genes for which biological functions were analyzed. The results are integrated into GeNNet-DB, a database about genes, clusters, experiments and their properties and relationships. The resulting graph database is explored with queries that demonstrate the expressiveness of this data model for reasoning about gene interaction networks. GeNNet is the first platform to integrate the analytical process of transcriptome data with graph databases. It provides a comprehensive set of tools that would otherwise be challenging for non-expert users to install and use. Developers can add new functionality to components of GeNNet. The derived data allows for testing previous hypotheses about an experiment and exploring new ones through the interactive graph database environment. It enables the analysis of different data on humans, rhesus, mice and rat coming from Affymetrix platforms. GeNNet is available as an open source platform at https://github.com/raquele/GeNNet and can be retrieved as a software container with the command docker pull quelopes/gennet. PMID:28695067

GeNNet: an integrated platform for unifying scientific workflows and graph databases for transcriptome data analysis.

PubMed

Costa, Raquel L; Gadelha, Luiz; Ribeiro-Alves, Marcelo; Porto, Fábio

2017-01-01

There are many steps in analyzing transcriptome data, from the acquisition of raw data to the selection of a subset of representative genes that explain a scientific hypothesis. The data produced can be represented as networks of interactions among genes and these may additionally be integrated with other biological databases, such as Protein-Protein Interactions, transcription factors and gene annotation. However, the results of these analyses remain fragmented, imposing difficulties, either for posterior inspection of results, or for meta-analysis by the incorporation of new related data. Integrating databases and tools into scientific workflows, orchestrating their execution, and managing the resulting data and its respective metadata are challenging tasks. Additionally, a great amount of effort is equally required to run in-silico experiments to structure and compose the information as needed for analysis. Different programs may need to be applied and different files are produced during the experiment cycle. In this context, the availability of a platform supporting experiment execution is paramount. We present GeNNet, an integrated transcriptome analysis platform that unifies scientific workflows with graph databases for selecting relevant genes according to the evaluated biological systems. It includes GeNNet-Wf, a scientific workflow that pre-loads biological data, pre-processes raw microarray data and conducts a series of analyses including normalization, differential expression inference, clusterization and gene set enrichment analysis. A user-friendly web interface, GeNNet-Web, allows for setting parameters, executing, and visualizing the results of GeNNet-Wf executions. To demonstrate the features of GeNNet, we performed case studies with data retrieved from GEO, particularly using a single-factor experiment in different analysis scenarios. As a result, we obtained differentially expressed genes for which biological functions were analyzed. The results are integrated into GeNNet-DB, a database about genes, clusters, experiments and their properties and relationships. The resulting graph database is explored with queries that demonstrate the expressiveness of this data model for reasoning about gene interaction networks. GeNNet is the first platform to integrate the analytical process of transcriptome data with graph databases. It provides a comprehensive set of tools that would otherwise be challenging for non-expert users to install and use. Developers can add new functionality to components of GeNNet. The derived data allows for testing previous hypotheses about an experiment and exploring new ones through the interactive graph database environment. It enables the analysis of different data on humans, rhesus, mice and rat coming from Affymetrix platforms. GeNNet is available as an open source platform at https://github.com/raquele/GeNNet and can be retrieved as a software container with the command docker pull quelopes/gennet.

Enhancing the Breadth and Efficacy of Therapeutic Vaccines for Breast Cancer

DTIC Science & Technology

2014-10-01

sequence data produced by the Slansky team following their single-cell emulsion RT-PCR technique; however, it can be packaged and shared for use...cell emulsion RT-PCR. Additional modifications were made to our epitope discovery workflow to increase efficacy of transcript and neoantigen candidate...the MiTCR [8] open source software package developed by MiLaboratory. MiTCR is a highly efficient and fast approach to CDR3 extraction, clonotype

A comprehensive evaluation of popular proteomics software workflows for label-free proteome quantification and imputation.

PubMed

Välikangas, Tommi; Suomi, Tomi; Elo, Laura L

2017-05-31

Label-free mass spectrometry (MS) has developed into an important tool applied in various fields of biological and life sciences. Several software exist to process the raw MS data into quantified protein abundances, including open source and commercial solutions. Each software includes a set of unique algorithms for different tasks of the MS data processing workflow. While many of these algorithms have been compared separately, a thorough and systematic evaluation of their overall performance is missing. Moreover, systematic information is lacking about the amount of missing values produced by the different proteomics software and the capabilities of different data imputation methods to account for them.In this study, we evaluated the performance of five popular quantitative label-free proteomics software workflows using four different spike-in data sets. Our extensive testing included the number of proteins quantified and the number of missing values produced by each workflow, the accuracy of detecting differential expression and logarithmic fold change and the effect of different imputation and filtering methods on the differential expression results. We found that the Progenesis software performed consistently well in the differential expression analysis and produced few missing values. The missing values produced by the other software decreased their performance, but this difference could be mitigated using proper data filtering or imputation methods. Among the imputation methods, we found that the local least squares (lls) regression imputation consistently increased the performance of the software in the differential expression analysis, and a combination of both data filtering and local least squares imputation increased performance the most in the tested data sets. © The Author 2017. Published by Oxford University Press.

Focus: a robust workflow for one-dimensional NMR spectral analysis.

PubMed

Alonso, Arnald; Rodríguez, Miguel A; Vinaixa, Maria; Tortosa, Raül; Correig, Xavier; Julià, Antonio; Marsal, Sara

2014-01-21

One-dimensional (1)H NMR represents one of the most commonly used analytical techniques in metabolomic studies. The increase in the number of samples analyzed as well as the technical improvements involving instrumentation and spectral acquisition demand increasingly accurate and efficient high-throughput data processing workflows. We present FOCUS, an integrated and innovative methodology that provides a complete data analysis workflow for one-dimensional NMR-based metabolomics. This tool will allow users to easily obtain a NMR peak feature matrix ready for chemometric analysis as well as metabolite identification scores for each peak that greatly simplify the biological interpretation of the results. The algorithm development has been focused on solving the critical difficulties that appear at each data processing step and that can dramatically affect the quality of the results. As well as method integration, simplicity has been one of the main objectives in FOCUS development, requiring very little user input to perform accurate peak alignment, peak picking, and metabolite identification. The new spectral alignment algorithm, RUNAS, allows peak alignment with no need of a reference spectrum, and therefore, it reduces the bias introduced by other alignment approaches. Spectral alignment has been tested against previous methodologies obtaining substantial improvements in the case of moderate or highly unaligned spectra. Metabolite identification has also been significantly improved, using the positional and correlation peak patterns in contrast to a reference metabolite panel. Furthermore, the complete workflow has been tested using NMR data sets from 60 human urine samples and 120 aqueous liver extracts, reaching a successful identification of 42 metabolites from the two data sets. The open-source software implementation of this methodology is available at http://www.urr.cat/FOCUS.

Using telephony data to facilitate discovery of clinical workflows.

PubMed

Rucker, Donald W

2017-04-19

Discovery of clinical workflows to target for redesign using methods such as Lean and Six Sigma is difficult. VoIP telephone call pattern analysis may complement direct observation and EMR-based tools in understanding clinical workflows at the enterprise level by allowing visualization of institutional telecommunications activity. To build an analytic framework mapping repetitive and high-volume telephone call patterns in a large medical center to their associated clinical units using an enterprise unified communications server log file and to support visualization of specific call patterns using graphical networks. Consecutive call detail records from the medical center's unified communications server were parsed to cross-correlate telephone call patterns and map associated phone numbers to a cost center dictionary. Hashed data structures were built to allow construction of edge and node files representing high volume call patterns for display with an open source graph network tool. Summary statistics for an analysis of exactly one week's call detail records at a large academic medical center showed that 912,386 calls were placed with a total duration of 23,186 hours. Approximately half of all calling called number pairs had an average call duration under 60 seconds and of these the average call duration was 27 seconds. Cross-correlation of phone calls identified by clinical cost center can be used to generate graphical displays of clinical enterprise communications. Many calls are short. The compact data transfers within short calls may serve as automation or re-design targets. The large absolute amount of time medical center employees were engaged in VoIP telecommunications suggests that analysis of telephone call patterns may offer additional insights into core clinical workflows.

ClimatePipes: User-Friendly Data Access, Manipulation, Analysis & Visualization of Community Climate Models

NASA Astrophysics Data System (ADS)

Chaudhary, A.; DeMarle, D.; Burnett, B.; Harris, C.; Silva, W.; Osmari, D.; Geveci, B.; Silva, C.; Doutriaux, C.; Williams, D. N.

2013-12-01

The impact of climate change will resonate through a broad range of fields including public health, infrastructure, water resources, and many others. Long-term coordinated planning, funding, and action are required for climate change adaptation and mitigation. Unfortunately, widespread use of climate data (simulated and observed) in non-climate science communities is impeded by factors such as large data size, lack of adequate metadata, poor documentation, and lack of sufficient computational and visualization resources. We present ClimatePipes to address many of these challenges by creating an open source platform that provides state-of-the-art, user-friendly data access, analysis, and visualization for climate and other relevant geospatial datasets, making the climate data available to non-researchers, decision-makers, and other stakeholders. The overarching goals of ClimatePipes are: - Enable users to explore real-world questions related to climate change. - Provide tools for data access, analysis, and visualization. - Facilitate collaboration by enabling users to share datasets, workflows, and visualization. ClimatePipes uses a web-based application platform for its widespread support on mainstream operating systems, ease-of-use, and inherent collaboration support. The front-end of ClimatePipes uses HTML5 (WebGL, Canvas2D, CSS3) to deliver state-of-the-art visualization and to provide a best-in-class user experience. The back-end of the ClimatePipes is built around Python using the Visualization Toolkit (VTK, http://vtk.org), Climate Data Analysis Tools (CDAT, http://uv-cdat.llnl.gov), and other climate and geospatial data processing tools such as GDAL and PROJ4. ClimatePipes web-interface to query and access data from remote sources (such as ESGF). Shown in the figure is climate data layer from ESGF on top of map data layer from OpenStreetMap. The ClimatePipes workflow editor provides flexibility and fine grained control, and uses the VisTrails (http://www.vistrails.org) workflow engine in the backend.

Mixed Reality in Visceral Surgery: Development of a Suitable Workflow and Evaluation of Intraoperative Use-cases.

PubMed

Sauer, Igor M; Queisner, Moritz; Tang, Peter; Moosburner, Simon; Hoepfner, Ole; Horner, Rosa; Lohmann, Rudiger; Pratschke, Johann

2017-11-01

The paper evaluates the application of a mixed reality (MR) headmounted display (HMD) for the visualization of anatomical structures in complex visceral-surgical interventions. A workflow was developed and technical feasibility was evaluated. Medical images are still not seamlessly integrated into surgical interventions and, thus, remain separated from the surgical procedure.Surgeons need to cognitively relate 2-dimensional sectional images to the 3-dimensional (3D) during the actual intervention. MR applications simulate 3D images and reduce the offset between working space and visualization allowing for improved spatial-visual approximation of patient and image. The surgeon's field of vision was superimposed with a 3D-model of the patient's relevant liver structures displayed on a MR-HMD. This set-up was evaluated during open hepatic surgery. A suitable workflow for segmenting image masks and texture mapping of tumors, hepatic artery, portal vein, and the hepatic veins was developed. The 3D model was positioned above the surgical site. Anatomical reassurance was possible simply by looking up. Positioning in the room was stable without drift and minimal jittering. Users reported satisfactory comfort wearing the device without significant impairment of movement. MR technology has a high potential to improve the surgeon's action and perception in open visceral surgery by displaying 3D anatomical models close to the surgical site. Superimposing anatomical structures directly onto the organs within the surgical site remains challenging, as the abdominal organs undergo major deformations due to manipulation, respiratory motion, and the interaction with the surgical instruments during the intervention. A further application scenario would be intraoperative ultrasound examination displaying the image directly next to the transducer. Displays and sensor-technologies as well as biomechanical modeling and object-recognition algorithms will facilitate the application of MR-HMD in surgery in the near future.

Digitizing and Preserving Law School Recordings: A Duke Law Case Study

ERIC Educational Resources Information Center

White, Hollie; Bordo, Miguel; Chen, Sean

2015-01-01

Written as a case study, this article outlines Duke Law School Information Services' video digitization, preservation, and access initiative. This article begins with a discussion of the case study environment and the cross-departmental evaluation of in-house video production and processing workflows. The in-house preservation reformatting process…

Integrating Telemedicine for Disaster Response: Testing the Emergency Telemedicine Technology Acceptance Model

ERIC Educational Resources Information Center

Davis, Theresa M.

2013-01-01

Background: There is little evidence that technology acceptance is well understood in healthcare. The hospital environment is complex and dynamic creating a challenge when new technology is introduced because it impacts current processes and workflows which can significantly affect patient care delivery and outcomes. This study tested the effect…

Measuring the Impact of Technology on Nurse Workflow: A Mixed Methods Approach

ERIC Educational Resources Information Center

Cady, Rhonda Guse

2012-01-01

Background. Investment in health information technology (HIT) is rapidly accelerating. The absence of contextual or situational analysis of the environment in which HIT is incorporated makes it difficult to measure success or failure. The methodology introduced in this paper combines observational research with time-motion study to measure the…

The GridEcon Platform: A Business Scenario Testbed for Commercial Cloud Services

NASA Astrophysics Data System (ADS)

Risch, Marcel; Altmann, Jörn; Guo, Li; Fleming, Alan; Courcoubetis, Costas

Within this paper, we present the GridEcon Platform, a testbed for designing and evaluating economics-aware services in a commercial Cloud computing setting. The Platform is based on the idea that the exact working of such services is difficult to predict in the context of a market and, therefore, an environment for evaluating its behavior in an emulated market is needed. To identify the components of the GridEcon Platform, a number of economics-aware services and their interactions have been envisioned. The two most important components of the platform are the Marketplace and the Workflow Engine. The Workflow Engine allows the simple composition of a market environment by describing the service interactions between economics-aware services. The Marketplace allows trading goods using different market mechanisms. The capabilities of these components of the GridEcon Platform in conjunction with the economics-aware services are described in this paper in detail. The validation of an implemented market mechanism and a capacity planning service using the GridEcon Platform also demonstrated the usefulness of the GridEcon Platform.

Using bio.tools to generate and annotate workbench tool descriptions

PubMed Central

Hillion, Kenzo-Hugo; Kuzmin, Ivan; Khodak, Anton; Rasche, Eric; Crusoe, Michael; Peterson, Hedi; Ison, Jon; Ménager, Hervé

2017-01-01

Workbench and workflow systems such as Galaxy, Taverna, Chipster, or Common Workflow Language (CWL)-based frameworks, facilitate the access to bioinformatics tools in a user-friendly, scalable and reproducible way. Still, the integration of tools in such environments remains a cumbersome, time consuming and error-prone process. A major consequence is the incomplete or outdated description of tools that are often missing important information, including parameters and metadata such as publication or links to documentation. ToolDog (Tool DescriptiOn Generator) facilitates the integration of tools - which have been registered in the ELIXIR tools registry (https://bio.tools) - into workbench environments by generating tool description templates. ToolDog includes two modules. The first module analyses the source code of the bioinformatics software with language-specific plugins, and generates a skeleton for a Galaxy XML or CWL tool description. The second module is dedicated to the enrichment of the generated tool description, using metadata provided by bio.tools. This last module can also be used on its own to complete or correct existing tool descriptions with missing metadata. PMID:29333231

DEWEY: the DICOM-enabled workflow engine system.

PubMed

Erickson, Bradley J; Langer, Steve G; Blezek, Daniel J; Ryan, William J; French, Todd L

2014-06-01

Workflow is a widely used term to describe the sequence of steps to accomplish a task. The use of workflow technology in medicine and medical imaging in particular is limited. In this article, we describe the application of a workflow engine to improve workflow in a radiology department. We implemented a DICOM-enabled workflow engine system in our department. We designed it in a way to allow for scalability, reliability, and flexibility. We implemented several workflows, including one that replaced an existing manual workflow and measured the number of examinations prepared in time without and with the workflow system. The system significantly increased the number of examinations prepared in time for clinical review compared to human effort. It also met the design goals defined at its outset. Workflow engines appear to have value as ways to efficiently assure that complex workflows are completed in a timely fashion.

Enabling Efficient Climate Science Workflows in High Performance Computing Environments

NASA Astrophysics Data System (ADS)

Krishnan, H.; Byna, S.; Wehner, M. F.; Gu, J.; O'Brien, T. A.; Loring, B.; Stone, D. A.; Collins, W.; Prabhat, M.; Liu, Y.; Johnson, J. N.; Paciorek, C. J.

2015-12-01

A typical climate science workflow often involves a combination of acquisition of data, modeling, simulation, analysis, visualization, publishing, and storage of results. Each of these tasks provide a myriad of challenges when running on a high performance computing environment such as Hopper or Edison at NERSC. Hurdles such as data transfer and management, job scheduling, parallel analysis routines, and publication require a lot of forethought and planning to ensure that proper quality control mechanisms are in place. These steps require effectively utilizing a combination of well tested and newly developed functionality to move data, perform analysis, apply statistical routines, and finally, serve results and tools to the greater scientific community. As part of the CAlibrated and Systematic Characterization, Attribution and Detection of Extremes (CASCADE) project we highlight a stack of tools our team utilizes and has developed to ensure that large scale simulation and analysis work are commonplace and provide operations that assist in everything from generation/procurement of data (HTAR/Globus) to automating publication of results to portals like the Earth Systems Grid Federation (ESGF), all while executing everything in between in a scalable environment in a task parallel way (MPI). We highlight the use and benefit of these tools by showing several climate science analysis use cases they have been applied to.

NASA SensorWeb and OGC Standards for Disaster Management

NASA Technical Reports Server (NTRS)

Mandl, Dan

2010-01-01

I. Goal: Enable user to cost-effectively find and create customized data products to help manage disasters; a) On-demand; b) Low cost and non-specialized tools such as Google Earth and browsers; c) Access via open network but with sufficient security. II. Use standards to interface various sensors and resultant data: a) Wrap sensors in Open Geospatial Consortium (OGC) standards; b) Wrap data processing algorithms and servers with OGC standards c) Use standardized workflows to orchestrate and script the creation of these data; products. III. Target Web 2.0 mass market: a) Make it simple and easy to use; b) Leverage new capabilities and tools that are emerging; c) Improve speed and responsiveness.

RefPrimeCouch—a reference gene primer CouchApp

PubMed Central

Silbermann, Jascha; Wernicke, Catrin; Pospisil, Heike; Frohme, Marcus

2013-01-01

To support a quantitative real-time polymerase chain reaction standardization project, a new reference gene database application was required. The new database application was built with the explicit goal of simplifying not only the development process but also making the user interface more responsive and intuitive. To this end, CouchDB was used as the backend with a lightweight dynamic user interface implemented client-side as a one-page web application. Data entry and curation processes were streamlined using an OpenRefine-based workflow. The new RefPrimeCouch database application provides its data online under an Open Database License. Database URL: http://hpclife.th-wildau.de:5984/rpc/_design/rpc/view.html PMID:24368831

RefPrimeCouch--a reference gene primer CouchApp.

PubMed

Silbermann, Jascha; Wernicke, Catrin; Pospisil, Heike; Frohme, Marcus

2013-01-01

To support a quantitative real-time polymerase chain reaction standardization project, a new reference gene database application was required. The new database application was built with the explicit goal of simplifying not only the development process but also making the user interface more responsive and intuitive. To this end, CouchDB was used as the backend with a lightweight dynamic user interface implemented client-side as a one-page web application. Data entry and curation processes were streamlined using an OpenRefine-based workflow. The new RefPrimeCouch database application provides its data online under an Open Database License. Database URL: http://hpclife.th-wildau.de:5984/rpc/_design/rpc/view.html.

HTSstation: a web application and open-access libraries for high-throughput sequencing data analysis.

PubMed

David, Fabrice P A; Delafontaine, Julien; Carat, Solenne; Ross, Frederick J; Lefebvre, Gregory; Jarosz, Yohan; Sinclair, Lucas; Noordermeer, Daan; Rougemont, Jacques; Leleu, Marion

2014-01-01

The HTSstation analysis portal is a suite of simple web forms coupled to modular analysis pipelines for various applications of High-Throughput Sequencing including ChIP-seq, RNA-seq, 4C-seq and re-sequencing. HTSstation offers biologists the possibility to rapidly investigate their HTS data using an intuitive web application with heuristically pre-defined parameters. A number of open-source software components have been implemented and can be used to build, configure and run HTS analysis pipelines reactively. Besides, our programming framework empowers developers with the possibility to design their own workflows and integrate additional third-party software. The HTSstation web application is accessible at http://htsstation.epfl.ch.

HTSstation: A Web Application and Open-Access Libraries for High-Throughput Sequencing Data Analysis

PubMed Central

David, Fabrice P. A.; Delafontaine, Julien; Carat, Solenne; Ross, Frederick J.; Lefebvre, Gregory; Jarosz, Yohan; Sinclair, Lucas; Noordermeer, Daan; Rougemont, Jacques; Leleu, Marion

2014-01-01

The HTSstation analysis portal is a suite of simple web forms coupled to modular analysis pipelines for various applications of High-Throughput Sequencing including ChIP-seq, RNA-seq, 4C-seq and re-sequencing. HTSstation offers biologists the possibility to rapidly investigate their HTS data using an intuitive web application with heuristically pre-defined parameters. A number of open-source software components have been implemented and can be used to build, configure and run HTS analysis pipelines reactively. Besides, our programming framework empowers developers with the possibility to design their own workflows and integrate additional third-party software. The HTSstation web application is accessible at http://htsstation.epfl.ch. PMID:24475057

Communication spaces

PubMed Central

Coiera, Enrico

2014-01-01

Background and objective Annotations to physical workspaces such as signs and notes are ubiquitous. When densely annotated, work areas become communication spaces. This study aims to characterize the types and purpose of such annotations. Methods A qualitative observational study was undertaken in two wards and the radiology department of a 440-bed metropolitan teaching hospital. Images were purposefully sampled; 39 were analyzed after excluding inferior images. Results Annotation functions included signaling identity, location, capability, status, availability, and operation. They encoded data, rules or procedural descriptions. Most aggregated into groups that either created a workflow by referencing each other, supported a common workflow without reference to each other, or were heterogeneous, referring to many workflows. Higher-level assemblies of such groupings were also observed. Discussion Annotations make visible the gap between work done and the capability of a space to support work. Annotations are repairs of an environment, improving fitness for purpose, fixing inadequacy in design, or meeting emergent needs. Annotations thus record the missing information needed to undertake tasks, typically added post-implemented. Measuring annotation levels post-implementation could help assess the fit of technology to task. Physical and digital spaces could meet broader user needs by formally supporting user customization, ‘programming through annotation’. Augmented reality systems could also directly support annotation, addressing existing information gaps, and enhancing work with context sensitive annotation. Conclusions Communication spaces offer a model of how work unfolds. Annotations make visible local adaptation that makes technology fit for purpose post-implementation and suggest an important role for annotatable information systems and digital augmentation of the physical environment. PMID:24005797

GENESIS SciFlo: Choreographing Interoperable Web Services on the Grid using a Semantically-Enabled Dataflow Execution Environment

NASA Astrophysics Data System (ADS)

Wilson, B. D.; Manipon, G.; Xing, Z.

2007-12-01

The General Earth Science Investigation Suite (GENESIS) project is a NASA-sponsored partnership between the Jet Propulsion Laboratory, academia, and NASA data centers to develop a new suite of Web Services tools to facilitate multi-sensor investigations in Earth System Science. The goal of GENESIS is to enable large-scale, multi-instrument atmospheric science using combined datasets from the AIRS, MODIS, MISR, and GPS sensors. Investigations include cross-comparison of spaceborne climate sensors, cloud spectral analysis, study of upper troposphere-stratosphere water transport, study of the aerosol indirect cloud effect, and global climate model validation. The challenges are to bring together very large datasets, reformat and understand the individual instrument retrievals, co-register or re-grid the retrieved physical parameters, perform computationally-intensive data fusion and data mining operations, and accumulate complex statistics over months to years of data. To meet these challenges, we have developed a Grid computing and dataflow framework, named SciFlo, in which we are deploying a set of versatile and reusable operators for data access, subsetting, registration, mining, fusion, compression, and advanced statistical analysis. SciFlo leverages remote Web Services, called via Simple Object Access Protocol (SOAP) or REST (one-line) URLs, and the Grid Computing standards (WS-* & Globus Alliance toolkits), and enables scientists to do multi- instrument Earth Science by assembling reusable Web Services and native executables into a distributed computing flow (tree of operators). The SciFlo client & server engines optimize the execution of such distributed data flows and allow the user to transparently find and use datasets and operators without worrying about the actual location of the Grid resources. In particular, SciFlo exploits the wealth of datasets accessible by OpenGIS Consortium (OGC) Web Mapping Servers & Web Coverage Servers (WMS/WCS), and by Open Data Access Protocol (OpenDAP) servers. SciFlo also publishes its own SOAP services for space/time query and subsetting of Earth Science datasets, and automated access to large datasets via lists of (FTP, HTTP, or DAP) URLs which point to on-line HDF or netCDF files. Typical distributed workflows obtain datasets by calling standard WMS/WCS servers or discovering and fetching data granules from ftp sites; invoke remote analysis operators available as SOAP services (interface described by a WSDL document); and merge results into binary containers (netCDF or HDF files) for further analysis using local executable operators. Naming conventions (HDFEOS and CF-1.0 for netCDF) are exploited to automatically understand and read on-line datasets. More interoperable conventions, and broader adoption of existing converntions, are vital if we are to "scale up" automated choreography of Web Services beyond toy applications. Recently, the ESIP Federation sponsored a collaborative activity in which several ESIP members developed some collaborative science scenarios for atmospheric and aerosol science, and then choreographed services from multiple groups into demonstration workflows using the SciFlo engine and a Business Process Execution Language (BPEL) workflow engine. We will discuss the lessons learned from this activity, the need for standardized interfaces (like WMS/WCS), the difficulty in agreeing on even simple XML formats and interfaces, the benefits of doing collaborative science analysis at the "touch of a button" once services are connected, and further collaborations that are being pursued.

Developing science gateways for drug discovery in a grid environment.

PubMed

Pérez-Sánchez, Horacio; Rezaei, Vahid; Mezhuyev, Vitaliy; Man, Duhu; Peña-García, Jorge; den-Haan, Helena; Gesing, Sandra

2016-01-01

Methods for in silico screening of large databases of molecules increasingly complement and replace experimental techniques to discover novel compounds to combat diseases. As these techniques become more complex and computationally costly we are faced with an increasing problem to provide the research community of life sciences with a convenient tool for high-throughput virtual screening on distributed computing resources. To this end, we recently integrated the biophysics-based drug-screening program FlexScreen into a service, applicable for large-scale parallel screening and reusable in the context of scientific workflows. Our implementation is based on Pipeline Pilot and Simple Object Access Protocol and provides an easy-to-use graphical user interface to construct complex workflows, which can be executed on distributed computing resources, thus accelerating the throughput by several orders of magnitude.

Data distribution method of workflow in the cloud environment

NASA Astrophysics Data System (ADS)

Wang, Yong; Wu, Junjuan; Wang, Ying

2017-08-01

Cloud computing for workflow applications provides the required high efficiency calculation and large storage capacity and it also brings challenges to the protection of trade secrets and other privacy data. Because of privacy data will cause the increase of the data transmission time, this paper presents a new data allocation algorithm based on data collaborative damage degree, to improve the existing data allocation strategy? Safety and public cloud computer algorithm depends on the private cloud; the static allocation method in the initial stage only to the non-confidential data division to improve the original data, in the operational phase will continue to generate data to dynamically adjust the data distribution scheme. The experimental results show that the improved method is effective in reducing the data transmission time.

Impact of digital imaging and communications in medicine workflow on the integration of patient demographics and ophthalmic test data.

PubMed

Pandit, Ravi R; Boland, Michael V

2015-02-01

To determine the impact of a Digital Imaging and Communications in Medicine (DICOM) workflow on the linkage of demographic information to ophthalmic testing data. Evaluation of technology. Six hundred ninety-nine visual field testing encounters performed by 6 ophthalmic technicians and the transfer error queue of 37 442 ophthalmic test results. At 3 months before and 6 and 18 months after implementation of a DICOM workflow, technicians recorded the work required to enter, confirm, or edit patient demographics in each visual field device. We also determined the proportion of imaging tests sent to an error queue for manual reconciliation because of incorrect demographic information before and 3, 6, and 18 months after the DICOM workflow was established. The proportion of testing encounters for which staff had to enter, edit, or merge patient demographics and the proportion of misfiled images. Staff entered, edited, or merged data for 48% of patients before implementation (n = 237). This decreased to 24% within 6 months and 20% within 18 months of implementing the DICOM archive (n = 230 and n = 232, respectively). Staff could locate a patient in a DICOM work list for 97% of encounters at 3 months and 99% at 18 months. Before implementation, 9.2% of the images required additional intervention to be associated with the correct patient (n = 3581). This decreased by 85% over 6 months to 1.4% (n = 9979; P < 0.01). There was an increase in the percentage of misfiled images between 6 and 18 months from 1.4% to 2.2% (n = 24 549; P < 0.01), representing an overall 76% decrease over 18 months relative to the pre-DICOM period. Implementation of a DICOM-compatible workflow in an ophthalmology clinic reduced the need to enter or edit patient demographic information into imaging or testing devices by more than 50% and reduced the need to manage misfiled images by 76%. In a clinical environment that demands both efficiency and patient safety, the DICOM workflow is an important update to current practice. Copyright © 2015 American Academy of Ophthalmology. Published by Elsevier Inc. All rights reserved.

The VERCE platform: Enabling Computational Seismology via Streaming Workflows and Science Gateways

NASA Astrophysics Data System (ADS)

Spinuso, Alessandro; Filgueira, Rosa; Krause, Amrey; Matser, Jonas; Casarotti, Emanuele; Magnoni, Federica; Gemund, Andre; Frobert, Laurent; Krischer, Lion; Atkinson, Malcolm

2015-04-01

The VERCE project is creating an e-Science platform to facilitate innovative data analysis and coding methods that fully exploit the wealth of data in global seismology. One of the technologies developed within the project is the Dispel4Py python library, which allows to describe abstract stream-based workflows for data-intensive applications and to execute them in a distributed environment. At runtime Dispel4Py is able to map workflow descriptions dynamically onto a number of computational resources (Apache Storm clusters, MPI powered clusters, and shared-memory multi-core machines, single-core machines), setting it apart from other workflow frameworks. Therefore, Dispel4Py enables scientists to focus on their computation instead of being distracted by details of the computing infrastructure they use. Among the workflows developed with Dispel4Py in VERCE, we mention here those for Seismic Ambient Noise Cross-Correlation and MISFIT calculation, which address two data-intensive problems that are common in computational seismology. The former, also called Passive Imaging, allows the detection of relative seismic-wave velocity variations during the time of recording, to be associated with the stress-field changes that occurred in the test area. The MISFIT instead, takes as input the synthetic seismograms generated from HPC simulations for a certain Earth model and earthquake and, after a preprocessing stage, compares them with real observations in order to foster subsequent model updates and improvement (Inversion). The VERCE Science Gateway exposes the MISFIT calculation workflow as a service, in combination with the simulation phase. Both phases can be configured, controlled and monitored by the user via a rich user interface which is integrated within the gUSE Science Gateway framework, hiding the complexity of accessing third parties data services, security mechanisms and enactment on the target resources. Thanks to a modular extension to the Dispel4Py framework, the system collects provenance data adopting the W3C-PROV data model. Provenance recordings can be explored and analysed at run time for rapid diagnostic and workflow steering, or later for further validation and comparisons across runs. We will illustrate the interactive services of the gateway and the capabilities of the produced metadata, coupled with the VERCE data management layer based on iRODS. The Cross-Correlation workflow was evaluated on SuperMUC, a supercomputing cluster at the Leibniz Supercomputing Centre in Munich, with 155,656 processor cores in 9400 compute nodes. SuperMUC is based on the Intel Xeon architecture consisting of 18 Thin Node Islands and one Fat Node Island. This work has only had access to the Thin Node Islands, which contain Sandy Bridge nodes, each having 16 cores and 32 GB of memory. In the evaluations we used 1000 stations, and we applied two types of methods (whiten and non-whiten) for pre-processing the data. The workflow was tested on a varying number of cores (16, 32, 64, 128, and 256 cores) using the MPI mapping of Dispel4Py. The results show that Dispel4Py is able to improve the performance by increasing the number of cores without changing the description of the workflow.

Inferring Clinical Workflow Efficiency via Electronic Medical Record Utilization

PubMed Central

Chen, You; Xie, Wei; Gunter, Carl A; Liebovitz, David; Mehrotra, Sanjay; Zhang, He; Malin, Bradley

2015-01-01

Complexity in clinical workflows can lead to inefficiency in making diagnoses, ineffectiveness of treatment plans and uninformed management of healthcare organizations (HCOs). Traditional strategies to manage workflow complexity are based on measuring the gaps between workflows defined by HCO administrators and the actual processes followed by staff in the clinic. However, existing methods tend to neglect the influences of EMR systems on the utilization of workflows, which could be leveraged to optimize workflows facilitated through the EMR. In this paper, we introduce a framework to infer clinical workflows through the utilization of an EMR and show how such workflows roughly partition into four types according to their efficiency. Our framework infers workflows at several levels of granularity through data mining technologies. We study four months of EMR event logs from a large medical center, including 16,569 inpatient stays, and illustrate that over approximately 95% of workflows are efficient and that 80% of patients are on such workflows. At the same time, we show that the remaining 5% of workflows may be inefficient due to a variety of factors, such as complex patients. PMID:26958173

Workflow management systems in radiology

NASA Astrophysics Data System (ADS)

Wendler, Thomas; Meetz, Kirsten; Schmidt, Joachim

1998-07-01

In a situation of shrinking health care budgets, increasing cost pressure and growing demands to increase the efficiency and the quality of medical services, health care enterprises are forced to optimize or complete re-design their processes. Although information technology is agreed to potentially contribute to cost reduction and efficiency improvement, the real success factors are the re-definition and automation of processes: Business Process Re-engineering and Workflow Management. In this paper we discuss architectures for the use of workflow management systems in radiology. We propose to move forward from information systems in radiology (RIS, PACS) to Radiology Management Systems, in which workflow functionality (process definitions and process automation) is implemented through autonomous workflow management systems (WfMS). In a workflow oriented architecture, an autonomous workflow enactment service communicates with workflow client applications via standardized interfaces. In this paper, we discuss the need for and the benefits of such an approach. The separation of workflow management system and application systems is emphasized, and the consequences that arise for the architecture of workflow oriented information systems. This includes an appropriate workflow terminology, and the definition of standard interfaces for workflow aware application systems. Workflow studies in various institutions have shown that most of the processes in radiology are well structured and suited for a workflow management approach. Numerous commercially available Workflow Management Systems (WfMS) were investigated, and some of them, which are process- oriented and application independent, appear suitable for use in radiology.

Towards a Brokering Framework for Business Process Execution

NASA Astrophysics Data System (ADS)

Santoro, Mattia; Bigagli, Lorenzo; Roncella, Roberto; Mazzetti, Paolo; Nativi, Stefano

2013-04-01

Advancing our knowledge of environmental phenomena and their interconnections requires an intensive use of environmental models. Due to the complexity of Earth system, the representation of complex environmental processes often requires the use of more than one model (often from different disciplines). The Group on Earth Observation (GEO) launched the Model Web initiative to increase present accessibility and interoperability of environmental models, allowing their flexible composition into complex Business Processes (BPs). A few, basic principles are at the base of the Model Web concept (Nativi, et al.): (i) Open access, (ii) Minimal entry-barriers, (iii) Service-driven approach, and (iv) Scalability. This work proposes an architectural solution, based on the Brokering approach for multidisciplinary interoperability, aiming to contribute to the Model Web vision. The Brokering approach is currently adopted in the new GEOSS Common Infrastructure (GCI) as was presented at the last GEO Plenary meeting in Istanbul, November 2011. We designed and prototyped a component called BP Broker. The high-level functionalities provided by the BP Broker are: • Discover the needed model implementations in an open, distributed and heterogeneous environment; • Check I/O consistency of BPs and provide suggestions for mismatches resolving: • Publish the EBP as a standard model resource for re-use. • Submit the compiled BP (EBP) to a WF-engine for execution. A BP Broker has the following features: • Support multiple abstract BP specifications; • Support encoding in multiple WF-engine languages. According to the Brokering principles, the designed system is flexible enough to support the use of multiple BP design (visual) tools, heterogeneous Web interfaces for model execution (e.g. OGC WPS, WSDL, etc.), and different Workflow engines. The present implementation makes use of BPMN 2.0 notation for BP design and jBPM workflow engine for eBP execution; however, the strong decoupling which characterizes the design of the BP Broker easily allows supporting other technologies. The main benefits of the proposed approach are: (i) no need for a composition infrastructure, (ii) alleviation from technicalities of workflow definitions, (iii) support of incomplete BPs, and (iv) the reuse of existing BPs as atomic processes. The BP Broker was designed and prototyped in the EC funded projects EuroGEOSS (http://www.eurogeoss.eu) and UncertWeb (http://www.uncertweb.org); the latter project provided also the use scenarios that were used to test the framework: the eHabitat scenario (calculation habitat similarity likelihood) and the FERA scenario (impact of climate change on land-use and crop yield). Three more scenarios are presently under development. The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under Grant Agreements n. 248488 and n. 226487. References Nativi, S., Mazzetti, P., & Geller, G. (2012), "Environmental model access and interoperability: The GEO Model Web initiative". Environmental Modelling & Software , 1-15

The EVER-EST portal as support for the Sea Monitoring Virtual Research Community, through the sharing of resources, enabling dynamic collaboration and promoting community engagement

NASA Astrophysics Data System (ADS)

Foglini, Federica; Grande, Valentina; De Leo, Francesco; Mantovani, Simone; Ferraresi, Sergio

2017-04-01

EVER-EST offers a framework based on advanced services delivered both at the e-infrastructure and domain-specific level, with the objective of supporting each phase of the Earth Science Research and Information Lifecycle. It provides innovative e-research services to Earth Science user communities for communication, cross-validation and the sharing of knowledge and science outputs. The project follows a user-centric approach: real use cases taken from pre-selected Virtual Research Communities (VRC) covering different Earth Science research scenarios drive the implementation of the Virtual Research Environment (VRE) services and capabilities. The Sea Monitoring community is involved in the evaluation of the EVER-EST infrastructure. The community of potential users is wide and heterogeneous including both multi-disciplinary scientists and national/international agencies and authorities (e.g. MPAs directors, technicians from regional agencies like ARPA in Italy, the technicians working for the Ministry of the Environment) dealing with the adoption of a better way of measuring the quality of the environment. The scientific community has the main role of assessing the best criteria and indicators for defining the Good Environmental Status (GES) in their own sub regions, and implementing methods, protocols and tools for monitoring the GES descriptors. According to the Marine Strategy Framework Directive (MSFD), the environmental status of marine waters is defined by 11 descriptors, and forms a proposed set of 29 associated criteria and 56 different indicators. The objective of the Sea Monitoring VRC is to provide useful and applicable contributions to the evaluation of the descriptors: D1.Biodiversity, D2.Non-indigenous species and D6.Seafloor Integrity (http://ec.europa.eu/environment/marine/good-environmental-status/index_en.htm). The main challenges for the community members are: 1. discovery of existing data and products distributed among different infrastructures; 2. sharing methodologies about the GES evaluation and monitoring; 3. working on the same workflows and data; 4. adopting shared powerful tools for data processing (e.g. software and servers). The Sea Monitoring portal provides the VRC users with tools and services aimed at enhancing their ability to interoperate and share knowledge, experience and methods for GES assessment and monitoring, such as: •digital information services for data management, exploitation and preservation (accessibility of heterogeneous data sources including associated documentation); •e-collaboration services to communicate and share knowledge, ideas, protocols and workflows; •e-learning services to facilitate the use of common workflows for assessing GES indicators; •e-research services for workflow management, validation and verification, as well as visualization and interactive services. The current study is co-financed by the European Union's Horizon 2020 research and innovation programme under the EVER-EST project (Grant Agreement No. 674907).

Profiling of Histone Post-Translational Modifications in Mouse Brain with High-Resolution Top-Down Mass Spectrometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Mowei; Paša-Tolić, Ljiljana; Stenoien, David L.

Histones play central roles in most chromosomal functions and both their basic biology and roles in disease have been the subject of intense study. Since multiple PTMs along the entire protein sequence are potential regulators of histones, a top-down approach, where intact proteins are analyzed, is ultimately required for complete characterization of proteoforms. However, significant challenges remain for top-down histone analysis primarily because of deficiencies in separation/resolving power and effective identification algorithms. Here, we used state of the art mass spectrometry and a bioinformatics workflow for targeted data analysis and visualization. The workflow uses ProMex for intact mass deconvolution, MSPathFindermore » as search engine, and LcMsSpectator as a data visualization tool. ProMex sums across retention time to maximize sensitivity and accuracy for low abundance species in MS1deconvolution. MSPathFinder searches the MS2 data against protein sequence databases with user-defined modifications. LcMsSpectator presents the results from ProMex and MSPathFinder in a format that allows quick manual evaluation of critical attributes for high-confidence identifications. When complemented with the open-modification tool TopPIC, this workflow enabled identification of novel histone PTMs including tyrosine bromination on histone H4 and H2A, H3 glutathionylation, and mapping of conventional PTMs along the entire protein for many histone subunits.« less

From reads to regions: a Bioconductor workflow to detect differential binding in ChIP-seq data

PubMed Central

Lun, Aaron T. L.; Smyth, Gordon K.

2016-01-01

Chromatin immunoprecipitation with massively parallel sequencing (ChIP-seq) is widely used to identify the genomic binding sites for protein of interest. Most conventional approaches to ChIP-seq data analysis involve the detection of the absolute presence (or absence) of a binding site. However, an alternative strategy is to identify changes in the binding intensity between two biological conditions, i.e., differential binding (DB). This may yield more relevant results than conventional analyses, as changes in binding can be associated with the biological difference being investigated. The aim of this article is to facilitate the implementation of DB analyses, by comprehensively describing a computational workflow for the detection of DB regions from ChIP-seq data. The workflow is based primarily on R software packages from the open-source Bioconductor project and covers all steps of the analysis pipeline, from alignment of read sequences to interpretation and visualization of putative DB regions. In particular, detection of DB regions will be conducted using the counts for sliding windows from the csaw package, with statistical modelling performed using methods in the edgeR package. Analyses will be demonstrated on real histone mark and transcription factor data sets. This will provide readers with practical usage examples that can be applied in their own studies. PMID:26834993

Bioinformatics workflows and web services in systems biology made easy for experimentalists.

PubMed

Jimenez, Rafael C; Corpas, Manuel

2013-01-01

Workflows are useful to perform data analysis and integration in systems biology. Workflow management systems can help users create workflows without any previous knowledge in programming and web services. However the computational skills required to build such workflows are usually above the level most biological experimentalists are comfortable with. In this chapter we introduce workflow management systems that reuse existing workflows instead of creating them, making it easier for experimentalists to perform computational tasks.

Oak Ridge Institutional Cluster Autotune Test Drive Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jibonananda, Sanyal; New, Joshua Ryan

2014-02-01

The Oak Ridge Institutional Cluster (OIC) provides general purpose computational resources for the ORNL staff to run computation heavy jobs that are larger than desktop applications but do not quite require the scale and power of the Oak Ridge Leadership Computing Facility (OLCF). This report details the efforts made and conclusions derived in performing a short test drive of the cluster resources on Phase 5 of the OIC. EnergyPlus was used in the analysis as a candidate user program and the overall software environment was evaluated against anticipated challenges experienced with resources such as the shared memory-Nautilus (JICS) and Titanmore » (OLCF). The OIC performed within reason and was found to be acceptable in the context of running EnergyPlus simulations. The number of cores per node and the availability of scratch space per node allow non-traditional desktop focused applications to leverage parallel ensemble execution. Although only individual runs of EnergyPlus were executed, the software environment on the OIC appeared suitable to run ensemble simulations with some modifications to the Autotune workflow. From a standpoint of general usability, the system supports common Linux libraries, compilers, standard job scheduling software (Torque/Moab), and the OpenMPI library (the only MPI library) for MPI communications. The file system is a Panasas file system which literature indicates to be an efficient file system.« less

Wasabi: An Integrated Platform for Evolutionary Sequence Analysis and Data Visualization.

PubMed

Veidenberg, Andres; Medlar, Alan; Löytynoja, Ari

2016-04-01

Wasabi is an open source, web-based environment for evolutionary sequence analysis. Wasabi visualizes sequence data together with a phylogenetic tree within a modern, user-friendly interface: The interface hides extraneous options, supports context sensitive menus, drag-and-drop editing, and displays additional information, such as ancestral sequences, associated with specific tree nodes. The Wasabi environment supports reproducibility by automatically storing intermediate analysis steps and includes built-in functions to share data between users and publish analysis results. For computational analysis, Wasabi supports PRANK and PAGAN for phylogeny-aware alignment and alignment extension, and it can be easily extended with other tools. Along with drag-and-drop import of local files, Wasabi can access remote data through URL and import sequence data, GeneTrees and EPO alignments directly from Ensembl. To demonstrate a typical workflow using Wasabi, we reproduce key findings from recent comparative genomics studies, including a reanalysis of the EGLN1 gene from the tiger genome study: These case studies can be browsed within Wasabi at http://wasabiapp.org:8000?id=usecases. Wasabi runs inside a web browser and does not require any installation. One can start using it at http://wasabiapp.org. All source code is licensed under the AGPLv3. © The Author(s) 2015. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Integrating Clinical Trial Imaging Data Resources Using Service-Oriented Architecture and Grid Computing

PubMed Central

Cladé, Thierry; Snyder, Joshua C.

2010-01-01

Clinical trials which use imaging typically require data management and workflow integration across several parties. We identify opportunities for all parties involved to realize benefits with a modular interoperability model based on service-oriented architecture and grid computing principles. We discuss middleware products for implementation of this model, and propose caGrid as an ideal candidate due to its healthcare focus; free, open source license; and mature developer tools and support. PMID:20449775

DataUp: Helping manage and archive data within the researcher's workflow

NASA Astrophysics Data System (ADS)

Strasser, C.

2012-12-01

There are many barriers to data management and sharing among earth and environmental scientists; among the most significant are lacks of knowledge about best practices for data management, metadata standards, or appropriate data repositories for archiving and sharing data. We have developed an open-source add-in for Excel and an open source web application intended to help researchers overcome these barriers. DataUp helps scientists to (1) determine whether their file is CSV compatible, (2) generate metadata in a standard format, (3) retrieve an identifier to facilitate data citation, and (4) deposit their data into a repository. The researcher does not need a prior relationship with a data repository to use DataUp; the newly implemented ONEShare repository, a DataONE member node, is available for any researcher to archive and share their data. By meeting researchers where they already work, in spreadsheets, DataUp becomes part of the researcher's workflow and data management and sharing becomes easier. Future enhancement of DataUp will rely on members of the community adopting and adapting the DataUp tools to meet their unique needs, including connecting to analytical tools, adding new metadata schema, and expanding the list of connected data repositories. DataUp is a collaborative project between Microsoft Research Connections, the University of California's California Digital Library, the Gordon and Betty Moore Foundation, and DataONE.

ACToR Chemical Structure processing using Open Source ...

EPA Pesticide Factsheets

ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

A networked modular hardware and software system for MRI-guided robotic prostate interventions

NASA Astrophysics Data System (ADS)

Su, Hao; Shang, Weijian; Harrington, Kevin; Camilo, Alex; Cole, Gregory; Tokuda, Junichi; Hata, Nobuhiko; Tempany, Clare; Fischer, Gregory S.

2012-02-01

Magnetic resonance imaging (MRI) provides high resolution multi-parametric imaging, large soft tissue contrast, and interactive image updates making it an ideal modality for diagnosing prostate cancer and guiding surgical tools. Despite a substantial armamentarium of apparatuses and systems has been developed to assist surgical diagnosis and therapy for MRI-guided procedures over last decade, the unified method to develop high fidelity robotic systems in terms of accuracy, dynamic performance, size, robustness and modularity, to work inside close-bore MRI scanner still remains a challenge. In this work, we develop and evaluate an integrated modular hardware and software system to support the surgical workflow of intra-operative MRI, with percutaneous prostate intervention as an illustrative case. Specifically, the distinct apparatuses and methods include: 1) a robot controller system for precision closed loop control of piezoelectric motors, 2) a robot control interface software that connects the 3D Slicer navigation software and the robot controller to exchange robot commands and coordinates using the OpenIGTLink open network communication protocol, and 3) MRI scan plane alignment to the planned path and imaging of the needle as it is inserted into the target location. A preliminary experiment with ex-vivo phantom validates the system workflow, MRI-compatibility and shows that the robotic system has a better than 0.01mm positioning accuracy.

VERCE: a productive e-Infrastructure and e-Science environment for data-intensive seismology research

NASA Astrophysics Data System (ADS)

Vilotte, J. P.; Atkinson, M.; Spinuso, A.; Rietbrock, A.; Michelini, A.; Igel, H.; Frank, A.; Carpené, M.; Schwichtenberg, H.; Casarotti, E.; Filgueira, R.; Garth, T.; Germünd, A.; Klampanos, I.; Krause, A.; Krischer, L.; Leong, S. H.; Magnoni, F.; Matser, J.; Moguilny, G.

2015-12-01

Seismology addresses both fundamental problems in understanding the Earth's internal wave sources and structures and augmented societal applications, like earthquake and tsunami hazard assessment and risk mitigation; and puts a premium on open-data accessible by the Federated Digital Seismological Networks. The VERCE project, "Virtual Earthquake and seismology Research Community e-science environment in Europe", has initiated a virtual research environment to support complex orchestrated workflows combining state-of-art wave simulation codes and data analysis tools on distributed computing and data infrastructures (DCIs) along with multiple sources of observational data and new capabilities to combine simulation results with observational data. The VERCE Science Gateway provides a view of all the available resources, supporting collaboration with shared data and methods, with data access controls. The mapping to DCIs handles identity management, authority controls, transformations between representations and controls, and access to resources. The framework for computational science that provides simulation codes, like SPECFEM3D, democratizes their use by getting data from multiple sources, managing Earth models and meshes, distilling them as input data, and capturing results with meta-data. The dispel4py data-intensive framework allows for developing data-analysis applications using Python and the ObsPy library, which can be executed on different DCIs. A set of tools allows coupling with seismology and external data services. Provenance driven tools validate results and show relationships between data to facilitate method improvement. Lessons learned from VERCE training lead us to conclude that solid-Earth scientists could make significant progress by using VERCE e-science environment. VERCE has already contributed to the European Plate Observation System (EPOS), and is part of the EPOS implementation phase. Its cross-disciplinary capabilities are being extended for the EPOS implantation phase.

Reimagining the microscope in the 21(st) century using the scalable adaptive graphics environment.

PubMed

Mateevitsi, Victor; Patel, Tushar; Leigh, Jason; Levy, Bruce

2015-01-01

Whole-slide imaging (WSI), while technologically mature, remains in the early adopter phase of the technology adoption lifecycle. One reason for this current situation is that current methods of visualizing and using WSI closely follow long-existing workflows for glass slides. We set out to "reimagine" the digital microscope in the era of cloud computing by combining WSI with the rich collaborative environment of the Scalable Adaptive Graphics Environment (SAGE). SAGE is a cross-platform, open-source visualization and collaboration tool that enables users to access, display and share a variety of data-intensive information, in a variety of resolutions and formats, from multiple sources, on display walls of arbitrary size. A prototype of a WSI viewer app in the SAGE environment was created. While not full featured, it enabled the testing of our hypothesis that these technologies could be blended together to change the essential nature of how microscopic images are utilized for patient care, medical education, and research. Using the newly created WSI viewer app, demonstration scenarios were created in the patient care and medical education scenarios. This included a live demonstration of a pathology consultation at the International Academy of Digital Pathology meeting in Boston in November 2014. SAGE is well suited to display, manipulate and collaborate using WSIs, along with other images and data, for a variety of purposes. It goes beyond how glass slides and current WSI viewers are being used today, changing the nature of digital pathology in the process. A fully developed WSI viewer app within SAGE has the potential to encourage the wider adoption of WSI throughout pathology.

Reimagining the microscope in the 21st century using the scalable adaptive graphics environment

PubMed Central

Mateevitsi, Victor; Patel, Tushar; Leigh, Jason; Levy, Bruce

2015-01-01

Background: Whole-slide imaging (WSI), while technologically mature, remains in the early adopter phase of the technology adoption lifecycle. One reason for this current situation is that current methods of visualizing and using WSI closely follow long-existing workflows for glass slides. We set out to “reimagine” the digital microscope in the era of cloud computing by combining WSI with the rich collaborative environment of the Scalable Adaptive Graphics Environment (SAGE). SAGE is a cross-platform, open-source visualization and collaboration tool that enables users to access, display and share a variety of data-intensive information, in a variety of resolutions and formats, from multiple sources, on display walls of arbitrary size. Methods: A prototype of a WSI viewer app in the SAGE environment was created. While not full featured, it enabled the testing of our hypothesis that these technologies could be blended together to change the essential nature of how microscopic images are utilized for patient care, medical education, and research. Results: Using the newly created WSI viewer app, demonstration scenarios were created in the patient care and medical education scenarios. This included a live demonstration of a pathology consultation at the International Academy of Digital Pathology meeting in Boston in November 2014. Conclusions: SAGE is well suited to display, manipulate and collaborate using WSIs, along with other images and data, for a variety of purposes. It goes beyond how glass slides and current WSI viewers are being used today, changing the nature of digital pathology in the process. A fully developed WSI viewer app within SAGE has the potential to encourage the wider adoption of WSI throughout pathology. PMID:26110092

Intelligent services for discovery of complex geospatial features from remote sensing imagery

NASA Astrophysics Data System (ADS)

Yue, Peng; Di, Liping; Wei, Yaxing; Han, Weiguo

2013-09-01

Remote sensing imagery has been commonly used by intelligence analysts to discover geospatial features, including complex ones. The overwhelming volume of routine image acquisition requires automated methods or systems for feature discovery instead of manual image interpretation. The methods of extraction of elementary ground features such as buildings and roads from remote sensing imagery have been studied extensively. The discovery of complex geospatial features, however, is still rather understudied. A complex feature, such as a Weapon of Mass Destruction (WMD) proliferation facility, is spatially composed of elementary features (e.g., buildings for hosting fuel concentration machines, cooling towers, transportation roads, and fences). Such spatial semantics, together with thematic semantics of feature types, can be used to discover complex geospatial features. This paper proposes a workflow-based approach for discovery of complex geospatial features that uses geospatial semantics and services. The elementary features extracted from imagery are archived in distributed Web Feature Services (WFSs) and discoverable from a catalogue service. Using spatial semantics among elementary features and thematic semantics among feature types, workflow-based service chains can be constructed to locate semantically-related complex features in imagery. The workflows are reusable and can provide on-demand discovery of complex features in a distributed environment.

The Perfect Neuroimaging-Genetics-Computation Storm: Collision of Petabytes of Data, Millions of Hardware Devices and Thousands of Software Tools

PubMed Central

Dinov, Ivo D.; Petrosyan, Petros; Liu, Zhizhong; Eggert, Paul; Zamanyan, Alen; Torri, Federica; Macciardi, Fabio; Hobel, Sam; Moon, Seok Woo; Sung, Young Hee; Jiang, Zhiguo; Labus, Jennifer; Kurth, Florian; Ashe-McNalley, Cody; Mayer, Emeran; Vespa, Paul M.; Van Horn, John D.; Toga, Arthur W.

2013-01-01

The volume, diversity and velocity of biomedical data are exponentially increasing providing petabytes of new neuroimaging and genetics data every year. At the same time, tens-of-thousands of computational algorithms are developed and reported in the literature along with thousands of software tools and services. Users demand intuitive, quick and platform-agnostic access to data, software tools, and infrastructure from millions of hardware devices. This explosion of information, scientific techniques, computational models, and technological advances leads to enormous challenges in data analysis, evidence-based biomedical inference and reproducibility of findings. The Pipeline workflow environment provides a crowd-based distributed solution for consistent management of these heterogeneous resources. The Pipeline allows multiple (local) clients and (remote) servers to connect, exchange protocols, control the execution, monitor the states of different tools or hardware, and share complete protocols as portable XML workflows. In this paper, we demonstrate several advanced computational neuroimaging and genetics case-studies, and end-to-end pipeline solutions. These are implemented as graphical workflow protocols in the context of analyzing imaging (sMRI, fMRI, DTI), phenotypic (demographic, clinical), and genetic (SNP) data. PMID:23975276