TEST (Toxicity Estimation Software Tool) Ver 4.1

EPA Science Inventory

The Toxicity Estimation Software Tool (T.E.S.T.) has been developed to allow users to easily estimate toxicity and physical properties using a variety of QSAR methodologies. T.E.S.T allows a user to estimate toxicity without requiring any external programs. Users can input a chem...

Automated extraction of chemical structure information from digital raster images

PubMed Central

Park, Jungkap; Rosania, Gus R; Shedden, Kerby A; Nguyen, Mandee; Lyu, Naesung; Saitou, Kazuhiro

2009-01-01

Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated. Results This paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns. Conclusion The availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links to scientific research articles. PMID:19196483

DART: New Research Using Ensemble Data Assimilation in Geophysical Models

NASA Astrophysics Data System (ADS)

Hoar, T. J.; Raeder, K.

2015-12-01

The Data Assimilation Research Testbed (DART) is a community facilityfor ensemble data assimilation developed and supported by the NationalCenter for Atmospheric Research. DART provides a comprehensive suite of software, documentation, and tutorials that can be used for ensemble data assimilation research, operations, and education. Scientists and software engineers at NCAR are available to support DART users who want to use existing DART products or develop their own applications. Current DART users range from university professors teaching data assimilation, to individual graduate students working with simple models, through national laboratories doing operational prediction with large state-of-the-art models. DART runs efficiently on many computational platforms ranging from laptops through thousands of cores on the newest supercomputers.This poster focuses on several recent research activities using DART with geophysical models.Using CAM/DART to understand whether OCO-2 Total Precipitable Water observations can be useful in numerical weather prediction.Impacts of the synergistic use of Infra-red CO retrievals (MOPITT, IASI) in CAM-CHEM/DART assimilations.Assimilation and Analysis of Observations of Amazonian Biomass Burning Emissions by MOPITT (aerosol optical depth), MODIS (carbon monoxide) and MISR (plume height).Long term evaluation of the chemical response of MOPITT-CO assimilation in CAM-CHEM/DART OSSEs for satellite planning and emission inversion capabilities.Improved forward observation operators for land models that have multiple land use/land cover segments in a single grid cell,Simulating mesoscale convective systems (MCSs) using a variable resolution, unstructured grid in the Model for Prediction Across Scales (MPAS) and DART.The mesoscale WRF+DART system generated an ensemble of year-long, real-time initializations of a convection allowing model over the United States.Constraining WACCM with observations in the tropical band (30S-30N) using DART also constrains the polar stratosphere during the same winter. Assimilation of MOPITT carbon monoxide Compact Phase Space Retrievals (CPSR) in WRF-Chem/DART.Future work:DART interface to the CICE (CESM) sea ice model.Fully coupled assimilations in CESM.

Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

ERIC Educational Resources Information Center

Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

2012-01-01

In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

ConfChem Conference on Flipped Classroom: Spring 2014 ConfChem Virtual Poster Session

ERIC Educational Resources Information Center

Belford, Robert E.; Stoltzfus, Matthew; Houseknecht, Justin B.

2015-01-01

This communication describes the virtual poster session of the Flipped Classroom online ConfChem conference that was hosted by the ACS CHED Committee on Computers in Chemical Education (CCCE) from May 9 to June 12, 2014. During the conference's online discussions, it became evident that multiple participants who were not presenting papers had been…

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

PubMed

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

PubMed Central

2012-01-01

This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications. PMID:22870956

ConfChem Conference on Select 2016 BCCE Presentations: Radical Awakenings--A New Teaching Paradigm Using Social Media

ERIC Educational Resources Information Center

Sorensen-Unruh, Clarissa

2017-01-01

This Communication summarizes one of the invited papers to the Select 2016 BCCE Presentations ACS CHED Committee on Computers in Chemical Education online ConfChem held from October 30 to November 22, 2016. The ConfChem paper (included within Supporting Information) focuses on the results of one instructor's incorporation of social media into her…

Chemistry Comes Alive!, Volume 4: Abstract of Special Issue 25 on CD-ROM

NASA Astrophysics Data System (ADS)

Jacobsen, Jerrold J.; Bain, Gordon; Bruce, Kara; Moore, John W.

2000-06-01

The answers can be found on p676 of the PDF version of the Table of Contents. Chemistry Comes Alive!, Volume 4 is the fourth in a series of CD-ROMs for Macintosh and Windows computers. (Chemistry Comes Alive!, Volumes 1, 2, and 3 (1-3), are also available from JCE Software.) Volume 4 contains two main topics, Reactions in Aqueous Solution and Reactions of the Elements. Chemistry truly does come to life through this collection of pictures, animations, and movies depicting chemical reactions. Topic I. Reactions in Aqueous Solution Reactions in Aqueous Solution includes video of the mixing and subsequent reaction, if any, of aqueous solutions of inorganic compounds. The compounds and ions included are listed below. Reactions with a specific compound can be accessed either by selecting the compound from an alphabetical list of the compounds or from a matrix of reactions. There are more than 200 movies of reactions from which to choose. There are also still images of each reaction. Reactions are shown in which reactants are mixed in either order; there are images of solution 2 being added to solution 1 as well as images of solution 1 being added to solution 2. In addition to videos of reactions, a quiz is available in which a matrix of unknown solutions is presented. Students attempt to identify the solutions by viewing video of each unknown solution as it is mixed with another unknown solution. Students may compare their observations from mixing the unknowns with reactions of known solutions. Topic II. Reactions of the Elements Reactions of the Elements includes video of the elements reacting with air, water, acids, and base. (This video is also used in JCE Software's popular Periodic Table Live! (4) and is included here to allow you greater freedom to use the video in your own presentations under the Chemistry Comes Alive! license.) In addition you may purchase an additional license that allows you to place all or a portion of the video on your WWW site. Contact JCE Software for more details. Chemistry Comes Alive! Volume 4: Reactions in Aqueous Solution Compounds and Ions Ammonia, NH3 Barium chloride, BaCl2 Cadmium nitrate, Cd(NO3)2 Chromium(III) chloride, CrCl3 Cobalt(II) chloride, CoCl2 Copper(II) nitrate, Cu(NO3)2 Copper(II) sulfate, CuSO4 Hydrochloric acid, HCl Iron(II) ion, Fe2+ Iron(III) ion, Fe3+ Lead(II) nitrate, Pb(NO3)2 Manganese(II) chloride, MnCl2 Mercury(I) nitrate, Hg2(NO3)2 Mercury(II) ion, Hg2+ Nickel(II) nitrate, Ni(NO3)2 Silver nitrate, AgNO3 Sodium bromide, NaBr Sodium carbonate, Na2CO3 Sodium chloride, NaCl Sodium hydroxide, NaOH Sodium iodide, NaI Sodium sulfate, Na2SO4 Sodium sulfide, Na2S Strontium chloride, SrCl2 Sulfuric acid, H2SO4 Zinc nitrate, Zn(NO3)2 About the Chemistry Comes Alive! Series In Chemistry Comes Alive!, the emphasis is on the chemistry. Reactions are shown close up. Only where scale is important can more than the demonstrator's hands be seen. Most movies in Chemistry Comes Alive! include a voice-over narration and the sound of a reaction is included when it is important. Reactions or demonstrations have been chosen because they illustrate an important aspect of chemistry, involve substances or equipment that are not available in many schools, or are hazardous or cause problems of disposal or cleanup. All are certain to stimulate students' curiosity and help them learn. The Chemistry Comes Alive! series is divided into several CD volumes on related topics as recommended by a group of chemistry educators. How to Use This CD-ROM The Chemistry Comes Alive! CD-ROMs are organized in the manner of a World Wide Web site. You access their contents with a browser such as Netscape Navigator or Microsoft Internet Explorer. Chemistry Comes Alive! Volume 4 provides links to JCE Online where you can find information about other Chemistry Comes Alive! volumes. JCE Software hopes you will let us know how you use Chemistry Comes Alive! in your classroom so that we can share with others contributed ideas, lessons, or instructional materials that utilize Chemistry Comes Alive! The movies on this CD-ROM are QuickTime movies. In addition to viewing with a WWW browser, the video can be played directly using QuickTime MoviePlayer. Images from the CD can be easily incorporated into multimedia presentations or lessons. Use of the Bookmark function of the Web browser is a particularly convenient method of organizing material for a lecture or for a student lesson. Remember that an additional license must be purchased before you place video from any CCA! volume on your local WWW server. Images of the reactions of potassium, selected from movies on Reactions of the Elements Acknowledgments Funding for Chemistry Comes Alive! was provided by the National Science Foundation, New Traditions, grant DUE-9455928 and National Science Foundation, Instructional Materials Development grant ESI-9154099. Many individuals made significant contributions to the development of this project. These include Alton Banks, North Carolina State University; Joe March, University of Alabama at Birmingham. Price and Ordering An order form is inserted in this issue that provides prices and other ordering information. If this card is not available or if you need additional information, contact JCE Software, University of Wisconsin-Madison, 1101 University Avenue, Madison, WI 53706-1396; phone; 608/262-5153 or 800/991-5534; fax: 608/265-8094; email: jcesoft@chem.wisc.edu. Information about all our publications (including abstracts, descriptions, updates) is available from our World Wide Web site. Literature Cited

1. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 1; J. Chem. Educ. Software 1998, SP 18.
2. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 2; J. Chem. Educ. Software 1998, SP 21.
3. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 3; J. Chem. Educ. Software 2000, SP 23.
4. Banks, A. J.; Holmes, J. L.; Jacobsen, J. J.; Kotz, J. C.; Moore, J. W.; Robinson, W. R.; Schatz, P. F.; Tweedale, J.; Young, S. Periodic Table Live! 2nd Edition; J. Chem. Educ. Software 1999, SP17.

ChemEd Bridges: Building Bridges between Two-Year College Chemistry Faculty and the National Chemical Education Community

ERIC Educational Resources Information Center

Ungar, Harry; Brown, David R.

2010-01-01

ChemEd Bridges is an NSF-funded project that provides career and professional development opportunities for chemistry faculty members who teach at two-year colleges (2YCs). We broaden the interests and the horizons of these faculty members by building bridges between them and the broader community of chemical educators. In particular, we have…

DART: A Community Facility Providing State-of-the-Art, Efficient Ensemble Data Assimilation for Large (Coupled) Geophysical Models

NASA Astrophysics Data System (ADS)

Hoar, T. J.; Anderson, J. L.; Collins, N.; Kershaw, H.; Hendricks, J.; Raeder, K.; Mizzi, A. P.; Barré, J.; Gaubert, B.; Madaus, L. E.; Aydogdu, A.; Raeder, J.; Arango, H.; Moore, A. M.; Edwards, C. A.; Curchitser, E. N.; Escudier, R.; Dussin, R.; Bitz, C. M.; Zhang, Y. F.; Shrestha, P.; Rosolem, R.; Rahman, M.

2016-12-01

Strongly-coupled ensemble data assimilation with multiple high-resolution model components requires massive state vectors which need to be efficiently stored and accessed throughout the assimilation process. Supercomputer architectures are tending towards increasing the number of cores per node but have the same or less memory per node. Recent advances in the Data Assimilation Research Testbed (DART), a freely-available community ensemble data assimilation facility that works with dozens of large geophysical models, have addressed the need to run with a smaller memory footprint on a higher node count by utilizing MPI-2 one-sided communication to do non-blocking asynchronous access of distributed data. DART runs efficiently on many computational platforms ranging from laptops through thousands of cores on the newest supercomputers. Benefits of the new DART implementation will be shown. In addition, overviews of the most recently supported models will be presented: CAM-CHEM, WRF-CHEM, CM1, OpenGGCM, FESOM, ROMS, CICE5, TerrSysMP (COSMO, CLM, ParFlow), JULES, and CABLE. DART provides a comprehensive suite of software, documentation, and tutorials that can be used for ensemble data assimilation research, operations, and education. Scientists and software engineers at NCAR are available to support DART users who want to use existing DART products or develop their own applications. Current DART users range from university professors teaching data assimilation, to individual graduate students working with simple models, through national laboratories and state agencies doing operational prediction with large state-of-the-art models.

ConfChem Conference on Flipped Classroom: Using a Blog to Flip a Classroom

ERIC Educational Resources Information Center

Haile, January D.

2015-01-01

This communication summarizes one of the invited papers to the Flipped Classroom ACS Division of Chemical Education Committee on Computers in Chemical Education online ConfChem held from May 18 to June 24, 2014. Just in Time Teaching is a technique in which students read the material before class and respond to a few questions. In a first-year…

Chem-2-Chem: A One-to-One Supportive Learning Environment for Chemistry

NASA Astrophysics Data System (ADS)

Báez-Galib, Rosita; Colón-Cruz, Héctor; Resto, Wilfredo; Rubin, Michael R.

2005-12-01

The Chem-2-Chem (C2C) tutoring mentoring program was developed at the University of Puerto Rico at Cayey, an undergraduate institution serving Hispanic students, to increase student retention and help students achieve successful general chemistry course outcomes. This program provides a supportive learning environment designed to address students' academic and emotional needs in a holistic way. Advanced chemistry students offered peer-led, personalized, and individualized learning experiences through tutoring and mentoring to approximately 21% of students enrolled in the general chemistry course. Final grades from official class lists of all general chemistry course sections were analyzed using Student's t -test, paired t -test, and χ 2 analysis. Results during the seven semesters studied show an increase of 29% in successful course outcomes defined as final letter grades of A, B, and C obtained by Chem-2-Chem participants. For each final grade, highly statistically significant differences between participants and nonparticipants were detected. There were also statistically significant differences between successful course outcomes obtained by participants and nonparticipants for each of the semesters studied. This research supports recent trends in chemical education to provide a social context for learning experiences. This peer-led learning strategy can serve as an effective model to achieve excellence in science courses at a wide range of educational institutions.

The Inorganic Illustrator: A 3-D Graphical Supplement for Inorganic and Bioinorganic Chemistry Courses Distributed on CD-ROM

NASA Astrophysics Data System (ADS)

Childs, Scott L.; Hagen, Karl S.

1996-10-01

The visualization of molecular and solid state chemical structures in three dimensions is a particularly difficult problem for students to overcome when the primary means of communication is the two-dimensional world of textbooks, blackboards, and overhead projector screens. Recent editions of popular textbooks in organic, inorganic, and biochemistry have included stereoviews of molecules to aid the student, and stereoviews of crystal structures have been used in inorganic chemistry publications for many years. These are powerful aids for visualizing complex molecules, but with the exception of the biochemistry text mentioned above, they are limited to single, static images generally in black and white. Molecular model kits are routinely used very effectively in organic chemistry but their utility in inorganic chemistry is limited to all but the most simple molecules encountered. Now that personal computers are generally accessible and multimedia tools are starting to make an appearance in chemistry lecture halls (1), we can make our inorganic and bioinorganic chemistry and crystallography lectures come alive with the aid of the computer-based resources, which are the essence of this project. As part of this project we are accumulating a database of representative crystal structures of main group molecules, coordination complexes, organometallic compounds, small metalloproteins, bioinorganic model complexes, clusters, and solid state materials in Chem3D Plus format to be viewed with Chem3D Viewer, which is free software from Cambridge Scientific Computing. We are also generating a library of high-quality graphic images of these same molecules and structures using Cerius2 package from Molecular Simulations. These include polyhedral representations of clusters and solid state structures (see Fig. 1). Figure 1. Representation of the user interface: the title page and an example of polyhedral and ball-and-stick representation of an octanuclear iron-oxo cluster. The files of solid state structures will not be limited to single unit cells that are common in textbooks, but will present multiple cells such that the extended lattice of the material is evident. Navigation through these resources is through a unique open hypertext-based interface using Authorware, which allows the user to create complex applications that support movies, animation, and other graphics seamlessly. Chem3D Viewer is a powerful program that allows not only multiple visualization modes, but also the detailed analysis of both bonded and nonbonded distances and angles. This is particularly useful for recognizing symmetry elements within molecules, as the student can precisely align atoms along the screen's Cartesian axes or within its planes and subsequently rotate the molecules about the axes at precise angles. We are developing stand-alone interactive tutorials to assign point groups to molecules and clusters. In addition, tutorials are being developed that show how the Chem3D Viewer software can be most effectively used in a classroom setting for lectures or for home or lab use by the students. The Inorganic Illustrator will be made available to the education community for the cost of materials plus shipping and handling. Acknowledgment We would like to thank the NSF for financial support through the Division of Undergraduate Education Course and Curriculum Program (DUE-CCD 9455567). Literature Cited 1. Illman, D. L. Chem. Eng. News 1994, 72(May 9), 34.

Thermodynamics and Spontaneity

NASA Astrophysics Data System (ADS)

Ochs, Raymond S.

1996-10-01

Despite the importance of thermodynamics as the foundation of chemistry, most students emerge from introductory courses with only a dim understanding of this subject. Generally students recognize that the information is significant, yet do not assimilate it into later studies, especially in applied fields such as biology and biochemistry. A clear sense of the problem is reflected in a number of other contributions to this Journal (e.g., 1 - 6). Most (1 - 4, 6) recommend increased rigor in derivation of equations. This may appeal to students in advanced courses in chemical thermodynamics, but not to most. A few other suggestions are to introduce the subject earlier in general chemistry courses (2) or to provide innovative ways to visualize reaction changes (3). I suggest that the problem lies at another level entirely: the meanings of the terms are not clear. Recently, MacNeal (7) introduced the concept of mathsemantics, the joining of mathematics with a deep understanding of the sense (semantics) in which it operates. For example, the author argues that not only can we add apples and oranges (yielding total fruit), but that anything less than such a synthesis is trivial. Mathematics is hard, not because of the actual mathematical part of the problem but because of the semantics. As discussed thoroughly by Weinburg (8), the very names we affix to ideas dominate how we think about them. A similar reorientation would benefit chemical education. By way of example, the word "spontaneous" is widely used in thermodynamics, presumably because the word is familiar and assists understanding of this subject. In the following, I will provide evidence that this word has contributed more to the obfuscation of chemical ideas than it has helped elucidate them. Literature Cited 1. Redlich, O. J. Chem. Educ. 1975, 52, 374 - 376. 2. Bergquist, W.; Heikkinen, H. J. Chem. Educ. 1990, 67, 1000 - 1003. 3. Macomber, R. S. J. Chem. Educ. 1994, 71, 311 - 312. 4. Sanchez, K. S.; Vergenz, R. A. J. Chem. Educ. 1994, 71, 562 - 566. 5. Feiner, A. S.; McEvoy, A. J. J. Chem. Educ. 1994, 71, 493 - 494. 6. Gerhartl, F. J. J. Chem. Educ. 1994, 71, 539 - 548. 7. MacNeal, E. Mathsemantics. Making Numbers Make Sense; Viking: New York, 1994. 8. Weinberg, G. M. An Introduction to General Systems Thinking; Wiley-Interscience: 1985.

ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening.

PubMed

Karthikeyan, Muthukumarasamy; Pandit, Deepak; Vyas, Renu

2015-01-01

In this work we present ChemScreener, a Java-based application to perform virtual library generation combined with virtual screening in a platform-independent distributed computing environment. ChemScreener comprises a scaffold identifier, a distinct scaffold extractor, an interactive virtual library generator as well as a virtual screening module for subsequently selecting putative bioactive molecules. The virtual libraries are annotated with chemophore-, pharmacophore- and toxicophore-based information for compound prioritization. The hits selected can then be further processed using QSAR, docking and other in silico approaches which can all be interfaced within the ChemScreener framework. As a sample application, in this work scaffold selectivity, diversity, connectivity and promiscuity towards six important therapeutic classes have been studied. In order to illustrate the computational power of the application, 55 scaffolds extracted from 161 anti-psychotic compounds were enumerated to produce a virtual library comprising 118 million compounds (17 GB) and annotated with chemophore, pharmacophore and toxicophore based features in a single step which would be non-trivial to perform with many standard software tools today on libraries of this size.

"CHEM"opera for Chemistry Education

ERIC Educational Resources Information Center

Chung, Yong Hee

2013-01-01

"CHEM"opera is an opera blended with demonstrations of chemical reactions. It has been produced and performed twice by chemistry undergraduate students at Hallym University in South Korea. It aims to demonstrate interesting chemical reactions to chemistry students, children and the public and to facilitate their understanding of the role…

Autonomous Selection of a Rover Laser Target on Mars

NASA Image and Video Library

2016-07-21

NASA's Curiosity Mars rover autonomously selects some of the targets for the laser and telescopic camera of the rover's Chemistry and Camera (ChemCam) instrument. For example, on-board software analyzed the image on the left, chose the target highlighted with the yellow dot, and pointed ChemCam to acquire laser analysis and the image on the right. Most ChemCam targets are still selected by scientists discussing rocks or soil seen in images the rover has sent to Earth, but the autonomous targeting provides an added capability. It can offer a head start on acquiring composition information at a location just reached by a drive. The software for target selection and instrument pointing is called AEGIS, for Autonomous Exploration for Gathering Increased Science. The image on the left was taken by the left eye of Curiosity's stereo Navigation Camera (Navcam) a few minutes after the rover completed a drive of about 43 feet (13 meters) on July 14, 2016, during the 1,400th Martian day, or sol, of the rover's work on Mars. Using AEGIS for target selection and pointing based on the Navcam imagery, Curiosity's ChemCam zapped a grid of nine points on a rock chosen for meeting criteria set by the science team. In this run, parameters were set to find bright-toned outcrop rock rather than darker rocks, which in this area tend to be loose on the surface. Within less than 30 minutes after the Navcam image was taken, ChemCam had used its laser on all nine points and had taken before-and-after images of the target area with its remote micro-imager (RMI) camera. The image at right combines those two RMI exposures. The nine laser targets are marked in red at the center. On the Navcam image at left, the yellow dot identifies the selected target area, which is about 2.2 inches (5.6 centimeters) in diameter. An unannotated version of this Sol 1400 Navcam image is available. ChemCam records spectra of glowing plasma generated when the laser hits a target point. These spectra provide information about the chemical elements present in the target. The light-toned patch of bedrock identified by AEGIS on Sol 1400 appears, geochemically, to belong to the "Stimson" sandstone unit of lower Mount Sharp. In mid-2016, Curiosity typically uses AEGIS for selecting a ChemCam target more than once per week. http://photojournal.jpl.nasa.gov/catalog/PIA20762

Metallated DNA Aptamers for Prostate Cancer Treatment. Revision

DTIC Science & Technology

2013-10-01

determined using Matlab software. Dynamic light scattering (DLS) was performed under ambient conditions using a Malvern Zetasizer nano series ZEN-1600... entangling porphyrins as suitable vessels for light-induced energy and electron transfer. J Mater Chem 2008;18:802-5. 57. Meenakshisundaram G, Eteshola

Software Applications on the Peregrine System | High-Performance Computing

Science.gov Websites

programming and optimization. Gaussian Chemistry Program for calculating molecular electronic structure and Materials Science Open-source classical molecular dynamics program designed for massively parallel systems framework Q-Chem Chemistry ab initio quantum chemistry package for predictin molecular structures

PYCHEM: a multivariate analysis package for python.

PubMed

Jarvis, Roger M; Broadhurst, David; Johnson, Helen; O'Boyle, Noel M; Goodacre, Royston

2006-10-15

We have implemented a multivariate statistical analysis toolbox, with an optional standalone graphical user interface (GUI), using the Python scripting language. This is a free and open source project that addresses the need for a multivariate analysis toolbox in Python. Although the functionality provided does not cover the full range of multivariate tools that are available, it has a broad complement of methods that are widely used in the biological sciences. In contrast to tools like MATLAB, PyChem 2.0.0 is easily accessible and free, allows for rapid extension using a range of Python modules and is part of the growing amount of complementary and interoperable scientific software in Python based upon SciPy. One of the attractions of PyChem is that it is an open source project and so there is an opportunity, through collaboration, to increase the scope of the software and to continually evolve a user-friendly platform that has applicability across a wide range of analytical and post-genomic disciplines. http://sourceforge.net/projects/pychem

Guide for Teaching Chemistry-Physics Combined 1-2, 3-4 (PSSC - CHEMS).

ERIC Educational Resources Information Center

Millstone, H. George

This guide is written for a combined physics-chemistry course taught over a two-year period. The subject matter contains the major ideas in Chemical Education Materials Study (CHEMS) Chemistry and Physical Science Study Committee (PSSC) Physics. The guide includes discussion of text references, laboratory experiments, films, testing and evaluation…

Prospectus 2000

NASA Astrophysics Data System (ADS)

Holmes, Jon L.; Gettys, Nancy S.

2000-01-01

We begin 2000 with a message about our plans for JCE Software and what you will be seeing in this column as the year progresses. Floppy Disk --> CD-ROM Most software today is distributed on CD-ROM or by downloading from the Internet. Several new computers no longer include a floppy disk drive as "standard equipment". Today's software no longer fits on one or two floppies (the installation software alone can require two disks) and the cost of reproducing and distributing several disks is prohibitive. In short, distribution of software on floppy disks is no longer practical. Therefore, JCE Software will distribute all new software publications on CD-ROM rather than on disks. Regular Issues --> Collections Distribution of all our software on CD-ROM allows us to extend our concept of software collections that we started with the General Chemistry Collection. Such collections will contain all the previously published software that is still "in print" (i.e., is compatible with current operating systems and hardware) and any new programs that fall under the topic of the collection. Proposed topics in addition to General Chemistry currently include Advanced Chemistry, Instrument and Laboratory Simulations, and Spectroscopy. Eventually, all regular issues will be replaced by these collections, which will be updated annually or semiannually with new programs and updates to existing programs. Abstracts for all new programs will continue to appear in this column when a collection or its update is ready for publication. We will continue to offer special issues of single larger programs (e.g. Periodic Table Live!, Chemistry Comes Alive! volumes) on CD-ROM and video on videotape. Connect with Your Students outside Class JCE Software has always offered network licenses to allow instructors to make our software available to students in computer labs, but that model no longer fits the way many instructors and students work with computers. Many students (or their families) own a personal computer allowing them much more flexibility than a campus computer lab. Many instructors utilize the World Wide Web, creating HTML pages for students to use. JCE Software has options available to take advantage of both of these developments. Software Adoption To provide students who own computers access to JCE Software programs, consider adopting one or more of our CD-ROMs as you would a textbook. The General Chemistry Collection has been adopted by several general chemistry courses. We can arrange to bundle CDs with laboratory manuals or to be sold separately to students through the campus bookstore. The cost per CD can be quite low (as little as $5) when large numbers are ordered, making this a cost-effective method of allowing students access to the software they need whenever and wherever they desire. Web-Ready Publications Several JCE Software programs use HTML to present the material. Viewed with the ubiquitous Internet Browser, HTML is compatible with both Mac OS and Windows (as well most other current operating systems) and provides a flexible hypermedia interface that is familiar to an increasing number of instructors and students. HTML-based publications are also ready for use on local intranets, with appropriate licensing, and can be readily incorporated into other HTML-based materials. Already published in this format are: Chemistry Comes Alive!, Volumes 1 and 2 (Special Issues 18 and 21), Flying over Atoms (Special Issue 19), and Periodic Table Live! Second Edition (Special Issue 17). Solid State Resources Second Edition (Special Issue 12) and Chemistry Comes Alive!, Volume 3 (Special Issue 23) will be available soon. Other submissions being developed in HTML format include ChemPages Laboratory and Multimedia General Chemistry Problems. Contact the JCE Software office to learn about licensing alternatives that take advantage of the World Wide Web. Periodic Table Live! 2nd ed. is one of JCE Software's "Web-ready" publications. Publication Plans for 2000 We have several exciting new issues planned for publication in the coming year. Chemistry Comes Alive! The Chemistry Comes Alive! (CCA!) series continues with additional CD-ROMs for Mac OS and Windows. Each volume in this series contains video and animations of chemical reactions that can be easily incorporated into your own computer-based presentations. Our digital video now uses state-of-the-art compression that yields higher quality video with smaller file sizes and data rates more suited for WWW delivery. Video for Periodic Table Live! 2nd edition, Chemistry Comes Alive! Volumes 3, ChemPages Laboratory, and Multimedia General Chemistry Problems use this new format. We will be releasing updates of CCA! Volumes 1 and 2 to take advantage of this new technology. We are very pleased with the results and think you will be also. The reaction of aluminum with chlorine is included in Chemistry Comes Alive! Volume 3. ChemPages Laboratory ChemPages Laboratory, developed by the New Traditions Curriculum Project at the University of Wisconsin-Madison, is an HTML-based CD-ROM for Mac OS and Windows that contains lessons and tutorials to prepare introductory chemistry students to work in the laboratory. It includes text, photographs, computer graphics, animations, digital video, and voice narration to introduce students to the laboratory equipment and procedures. ChemPages Laboratory teaches introductory chemistry students about laboratory instruments, equipment, and procedures. Versatile Video Video demonstrating the "drinking bird" is included in the Chemistry Comes Alive! video collection. Video from this collection can be incorporated into many other projects. As an example, David Whisnant has used the drinking bird in his Multimedia General Chemistry Problems, where students view the video and are asked to explain why the bird bobs up and down. JCE Software anticipates publication of Multimedia General Chemistry Problems on CD-ROM for Mac OS and Windows in 2000. It will be "Web-ready". General Chemistry Collection, 4th Edition The General Chemistry Collection will be revised early in the summer and CDs will be shipped in time for fall adoptions. The 4th edition will include JCE Software publications for general chemistry published in 1999, as well as any programs for general chemistry accepted in 2000. Regular Issues We have had many recent submissions and submissions of work in progress. In 2000 we will work with the authors and our peer-reviewers to complete and publish these submissions individually or as part of a software collection on CD-ROM. An Invitation In collaboration with JCE Online we plan to make available in 2000 more support files for JCE Software. These will include not only troubleshooting tips and technical support notes, but also supporting information submitted by users such as lessons, specific assignments, and activities using JCE Software publications. All JCE Software users are invited to contribute to this area. Get in touch with JCE Software and let us know how you are using our materials so that we can share your ideas with others! Although the word software is in our name, many of our publications are not traditional software. We also publish video on videotape, videodisc, and CD-ROM and electronic documents (Mathcad and Mathematica, spreadsheet files and macros, HTML documents, and PowerPoint presentations). Most chemistry instructors who use a computer in their teaching have created or considered creating one or more of these for their classes. If you have an original computer presentation, electronic document, animation, video, or any other item that is not printed text it is probably an appropriate submission for JCE Software. By publishing your work in any branch of the Journal of Chemical Education, you will share your efforts with chemistry instructors and students all over the world and get professional recognition for your achievements. All JCE Software publications are Y2K compliant.

Writing Electron Dot Structures: Abstract of Issue 9905M

NASA Astrophysics Data System (ADS)

Magnell, Kenneth R.

1999-10-01

Writing Electron Dot Structures is a computer program for Mac OS that provides drill with feedback for students learning to write electron dot structures. While designed for students in the first year of college general chemistry it may also be used by high school chemistry students. A systematic method similar to that found in many general chemistry texts is employed:

1. determine the number of valence shell electrons,
2. select the central atom,
3. construct a skeleton,
4. add electrons to complete octets,
5. examine the structure for resonance forms.

EarthChem: International Collaboration for Solid Earth Geochemistry in Geoinformatics

NASA Astrophysics Data System (ADS)

Walker, J. D.; Lehnert, K. A.; Hofmann, A. W.; Sarbas, B.; Carlson, R. W.

2005-12-01

The current on-line information systems for igneous rock geochemistry - PetDB, GEOROC, and NAVDAT - convincingly demonstrate the value of rigorous scientific data management of geochemical data for research and education. The next generation of hypothesis formulation and testing can be vastly facilitated by enhancing these electronic resources through integration of available datasets, expansion of data coverage in location, time, and tectonic setting, timely updates with new data, and through intuitive and efficient access and data analysis tools for the broader geosciences community. PetDB, GEOROC, and NAVDAT have therefore formed the EarthChem consortium (www.earthchem.org) as a international collaborative effort to address these needs and serve the larger earth science community by facilitating the compilation, communication, serving, and visualization of geochemical data, and their integration with other geological, geochronological, geophysical, and geodetic information to maximize their scientific application. We report on the status of and future plans for EarthChem activities. EarthChem's development plan includes: (1) expanding the functionality of the web portal to become a `one-stop shop for geochemical data' with search capability across databases, standardized and integrated data output, generally applicable tools for data quality assessment, and data analysis/visualization including plotting methods and an information-rich map interface; and (2) expanding data holdings by generating new datasets as identified and prioritized through community outreach, and facilitating data contributions from the community by offering web-based data submission capability and technical assistance for design, implementation, and population of new databases and their integration with all EarthChem data holdings. Such federated databases and datasets will retain their identity within the EarthChem system. We also plan on working with publishers to ease the assimilation of geochemical data into the EarthChem database. As a community resource, EarthChem will address user concerns and respond to broad scientific and educational needs. EarthChem will hold yearly workshops, town hall meetings, and/or exhibits at major meetings. The group has established a two-tier committee structure to help ease the communication and coordination of database and IT issues between existing data management projects, and to receive feedback and support from individuals and groups from the larger geosciences community.

ChemCam rock laser for Mars Science Laboratory "Curiosity"

ScienceCinema

Wiens, Roger

2018-02-06

Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008. The Flight Model was shipped in August, 2010 for installation on the rover at JPL. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components were concurrently assembled at Los Alamos and in Toulouse, France. The Mars Science Laboratory is scheduled to launch in 2011. Animations courtesy of JPL/NASA.

ChemCam rock laser for Mars Science Laboratory "Curiosity"

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

Wiens, Roger

2010-09-03

Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008.more » The Flight Model was shipped in August, 2010 for installation on the rover at JPL. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components were concurrently assembled at Los Alamos and in Toulouse, France. The Mars Science Laboratory is scheduled to launch in 2011. Animations courtesy of JPL/NASA.« less

ChemCam Rock Laser for the Mars Science Laboratory

ScienceCinema

LANL

2017-12-09

Los Alamos has a long history of space-related instr... Los Alamos has a long history of space-related instruments, tied primarily to its role in defense-related treaty verification. Space-based detectors have helped determine the differences between signals from lightning bolts and potential nuclear explosions. LANL-developed gamma-ray detection instruments first revealed the existence of what we now know as gamma-ray bursts, an exciting area of astrophysical research. And the use of LANL instruments on varied space missions continues with such products as the ChemCam rock laser for NASA, shown here. The Engineering Model of the ChemCam Mars Science Laboratory rover instrument arrived at NASA's Jet Propulsion Laboratory on February 6, 2008. ChemCam will use imaging and laser-induced breakdown spectroscopy (LIBS) to determine rock and soil compositions on Mars, up to 9 meters from the rover. The engineering model is being integrated into the rover test bed for the development and testing of the rover software. The actual flight model components are concurrently being assembled at Los Alamos and in Toulouse, France, and will be delivered to JPL in July. The Mars Science Laboratory is scheduled to launch in 2009. Animations courtesy of JPL/NASA.

ChemVoyage: A Web-Based, Simulated Learning Environment with Scaffolding and Linking Visualization to Conceptualization

ERIC Educational Resources Information Center

McRae, Christopher; Karuso, Peter; Liu, Fei

2012-01-01

The Web is now a standard tool for information access and dissemination in higher education. The prospect of Web-based, simulated learning platforms and technologies, however, remains underexplored. We have developed a Web-based tutorial program (ChemVoyage) for a third-year organic chemistry class on the topic of pericyclic reactions to…

Feasibility of Integration of Selected Aspects of (CBA) Chemistry, (CHEMS) Chemistry and (PSSC) Physics into a Two Year Physical Science Sequence.

ERIC Educational Resources Information Center

Fiasca, Michael Aldo

Compared, for selected outcomes, were integrated chemistry-physics courses with chemistry and physics courses taught separately. Three classes studying integrated Physical Science Study Committee (PSSC)-Chemical Bond Approach (CBA), and three classes studying integrated Physical Science Study Committee-Chemical Education Materials Study (CHEMS)…

Computer Programs for Chemistry Experiments I and II.

ERIC Educational Resources Information Center

Reynard, Dale C.

This unit of instruction includes nine laboratory experiments. All of the experiments are from the D.C. Health Revision of the Chemical Education Materials Study (CHEMS) with one exception. Program six is the lab from the original version of the CHEMS program. Each program consists of three parts (1) the lab and computer hints, (2) the description…

Introduction to the Spring 2014 ConfChem on the Flipped Classroom

ERIC Educational Resources Information Center

Luker, Chris; Muzyka, Jennifer; Belford, Robert

2015-01-01

Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

Research and Teaching: Transforming Discussion in General Chemistry with Authentic Experiences for Engineering Students

ERIC Educational Resources Information Center

Crippen, Kent J.; Boyer, Treavor H.; Korolev, Maria; de Torres, Trisha; Brucat, Phil J.; Wu, Chang-Yu

2016-01-01

Undergraduate engineering education in the United States is in need of reform that addresses the recruitment and retention of a diverse population of students. Change Chem is a curriculum reform model that has been created to address this issue for freshman students. This article reports on a mixed method efficacy study of Change Chem, which uses…

Evaluating the Effectiveness of the Open-Access ChemWiki Resource as a Replacement for Traditional General Chemistry Textbooks

ERIC Educational Resources Information Center

Allen, Gregory; Guzman-Alvarez, Alberto; Smith, Amy; Gamage, Alan; Molinaro, Marco; Larsen, Delmar S.

2015-01-01

Open educational resources (OERs) provide a potential alternative to costly textbooks and can allow content to be edited and adapted to a variety of classroom environments. At the University of California, Davis, the OER "ChemWiki" project, as part of the greater STEMWiki Hyperlibrary, was developed to supplant traditional post-secondary…

Probing Student Teachers' Subject Content Knowledge in Chemistry: Case Studies Using Dynamic Computer Models

ERIC Educational Resources Information Center

Toplis, Rob

2008-01-01

This paper reports case study research into the knowledge and understanding of chemistry for six secondary science student teachers. It combines innovative student-generated computer animations, using "ChemSense" software, with interviews to probe understanding of four common chemical processes used in the secondary school curriculum. Findings…

Pizza.py Toolkit

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

Plimpton, Steve; Jones, Matt; Crozier, Paul

2006-01-01

Pizza.py is a loosely integrated collection of tools, many of which provide support for the LAMMPS molecular dynamics and ChemCell cell modeling packages. There are tools to create input files. convert between file formats, process log and dump files, create plots, and visualize and animate simulation snapshots. Software packages that are wrapped by Pizza.py. so they can invoked from within Python, include GnuPlot, MatLab, Raster3d. and RasMol. Pizza.py is written in Python and runs on any platform that supports Python. Pizza.py enhances the standard Python interpreter in a few simple ways. Its tools are Python modules which can be invokedmore » interactively, from scripts, or from GUIs when appropriate. Some of the tools require additional Python packages to be installed as part of the users Python. Others are wrappers on software packages (as listed above) which must be available on the users system. It is easy to modify or extend Pizza.py with new functionality or new tools, which need not have anything to do with LAMMPS or ChemCell.« less

The End of Education As We Know It?

NASA Astrophysics Data System (ADS)

Moore, John W.

2000-10-01

One of my main goals for JCE is that it should serve our profession by helping organize the human resources of chemical education. One example appears on p 1375. David Whisnant has created a new way to help students tie together concepts from disparate parts of an introductory course: Web-deliverable Multimedia Problems. He was able to draw on work of literally dozens of others who had created videos of chemical reactions, apparatus, and techniques. These were available in JCE Software's Chemistry Comes Alive! series of CD-ROMs--a digital library of videos. Thus JCE was able to mediate development of a new learning aid that might not have been possible for one individual to create. This is but one small step toward the rich learning environment that I envision, but a lot of people developing a lot of new materials can begin to make a real difference. I encourage you to collaborate with JCE to achieve this goal.

Literature Cited

1. Lewis, M. Boom Box, The New York Times Magazine, August 13, 2000, p 36.
2. Russell, A.; Chapman, O.; Wegner, P. J. Chem. Educ. 1998, 75, 578.

Automating U-Pb IDTIMS data reduction and reporting: Cyberinfrastructure meets geochronology

NASA Astrophysics Data System (ADS)

Bowring, J. F.; McLean, N.; Walker, J. D.; Ash, J. M.

2009-12-01

We demonstrate the efficacy of an interdisciplinary effort between software engineers and geochemists to produce working cyberinfrastructure for geochronology. This collaboration between CIRDLES, EARTHTIME and EarthChem has produced the software programs Tripoli and U-Pb_Redux as the cyber-backbone for the ID-TIMS community. This initiative incorporates shared isotopic tracers, data-reduction algorithms and the archiving and retrieval of data and results. The resulting system facilitates detailed inter-laboratory comparison and a new generation of cooperative science. The resolving power of geochronological data in the earth sciences is dependent on the precision and accuracy of many isotopic measurements and corrections. Recent advances in U-Pb geochronology have reinvigorated its application to problems such as precise timescale calibration, processes of crustal evolution, and early solar system dynamics. This project provides a heretofore missing common data reduction protocol, thus promoting the interpretation of precise geochronology and enabling inter-laboratory comparison. U-Pb_Redux is an open-source software program that provides end-to-end support for the analysis of uranium-lead geochronological data. The system reduces raw mass spectrometer data to U-Pb dates, allows users to interpret ages from these data, and then provides for the seamless federation of the results, coming from many labs, into a community web-accessible database using standard and open techniques. This EarthChem GeoChron database depends also on keyed references to the SESAR sample database. U-Pb_Redux currently provides interactive concordia and weighted mean plots and uncertainty contribution visualizations; it produces publication-quality concordia and weighted mean plots and customizable data tables. This initiative has achieved the goal of standardizing the data elements of a complete reduction and analysis of uranium-lead data, which are expressed using extensible markup language schema definition (XSD) artifacts. U-Pb_Redux leverages the freeware program Tripoli, which imports raw mass spectrometer data files and supports interactive review and archiving of isotopic data. Tripoli facilitates the visualization of temporal trends and scatter during measurement, statistically rigorous filtering of data and supports oxide and fractionation corrections. The Cyber Infrastructure Research and Development Lab for the Earth Sciences (CIRDLES) collaboratively integrates domain-specific software engineering with the efforts EARTHTIME and Earthchem. The EARTHTIME initiative pursues consensus-based approaches to geochemical data reduction, and the EarthChem initiative pursues the creation of data repositories for all geochemical data. CIRDLES develops software and systems for geochronology. This collaboration benefits the earth sciences by enabling geochemists to focus on their specialties using robust software that produces reliable results. This collaboration benefits software engineering by providing research opportunities to improve process methodologies used in the design and implementation of domain-specific solutions.

A Neutron and X-Ray Diffraction Study of Ca-Mg-Cu Metallic Glasses (Postprint)

DTIC Science & Technology

2014-04-01

North DM. Phys Chem Liq 1968;1:1. [25] Wright AC. J Non-Cryst Solids 1989;112:33. [26] Patterson AL. Z Kristallogr 1935;90:517. [27] Soper AK. J Phys...PJ, Cundall JA. Acta Cryst 1965;19:807. [31] Hannon AC. Nucl Instrum Meth A 2005;551:88. [32] Soper AK. Gudrun software, http://www.isis.stfc.ac.uk...instruments/sandals/ data-analysis/gudrun8864.html. [33] Hannon AC, Howells WS, Soper AK. IOP Conf Ser 1990;107:193. [34] Soper AK. GudrunX software

ConfChem Conference on Flipped Classroom: Reclaiming Face Time--How an Organic Chemistry Flipped Classroom Provided Access to Increased Guided Engagement

ERIC Educational Resources Information Center

Trogden, Bridget G.

2015-01-01

Students' active engagement is one of the most critical challenges to any successful learning environment. The blending of active engagement along with rich, meaningful content is necessary for chemical educators to re-examine the purpose of the chemistry classroom. The Spring 2014 ConfChem conference, Flipped Classroom, was held from May 9 to…

ConfChem Conference on Select 2016 BCCE Presentations: Changing Roles for Changing Times--Social Media and the Evolution of the Supplemental Instructor

ERIC Educational Resources Information Center

Alden, Emily

2017-01-01

This Communication summarizes one of the invited papers to the Select 2016 BCCE Presentations ACS CHED Committee on Computers in Chemical Education online ConfChem held from October 30 to November 22, 2016. The supplemental instruction (SI) model has come a long way from being a peer-assisted study sessions geared toward improving student…

AEGIS Automated Targeting for the MSL ChemCam Instrument

NASA Astrophysics Data System (ADS)

Estlin, T.; Anderson, R. C.; Blaney, D. L.; Bornstein, B.; Burl, M. C.; Castano, R.; Gaines, D.; Judd, M.; Thompson, D. R.; Wiens, R. C.

2013-12-01

The Autonomous Exploration for Gathering Increased Science (AEGIS) system enables automated science data collection by a planetary rover. AEGIS has been in use on the Mars Exploration Rover (MER) mission Opportunity rover since 2010 to provide onboard targeting of the MER Panoramic Camera based on scientist-specified objectives. AEGIS is now being applied for use with the Mars Science Laboratory (MSL) mission ChemCam spectrometer. ChemCam uses a Laser Induced Breakdown Spectrometer (LIBS) to analyze the elemental composition of rocks and soil from up to seven meters away. ChemCam's tightly-focused laser beam (350-550 um) enables targeting of very fine-scale terrain features. AEGIS is being applied in two ways to help ChemCam collect valuable science data. The first application is to enable automated targeting of ChemCam during or after or in the middle of long drives. The majority of ChemCam measurements are collected by allowing the science team to select specific targets in rover images. However this requires the rover to stay in the same area while images are downlinked, analyzed for targets, and new commands uplinked. The only data that can be acquired without this communication cycle is via blind targeting, where measurements are often of soil patches vs. instead of more valuable targets such as rocks with specific properties. AEGIS is being applied to automatically analyze images onboard and select targets for ChemCam analysis. This approach allows the rover to autonomously select and sequence targeted measurements in an opportunistic fashion at different points along the rover's drive path. Rock targets can be prioritized for measurement based on various geologically relevant features, including size, shape and albedo. A second application is to enable intelligent pointing refinement of ChemCam when acquiring data of small targets, such as veins or concretions that are only a few millimeters wide. Due to backlash and other pointing challenges, it can often require several downlink cycles for LIBS measurements to be acquired on small targets. Often targets must first be imaged using the high resolution ChemCam Remote Micro Imager (RMI) and then ground analysis performed to enable a fine-tuned pointing correction on the next commanding cycle. AEGIS is being applied to analyze RMI images onboard and automatically determine the pointing refinement necessary to acquire LIBS data on small targets. This significantly decreases the amount of time and resources required to acquire ChemCam data on such targets. Work is currently in progress to adapt AEGIS algorithm for these applications and integrate the system with MSL flight software. Once integration and testing is complete, AEGIS will be uploaded to the spacecraft for operational use.

ChemTechLinks: Alliances for Chemical Technician Education

NASA Astrophysics Data System (ADS)

Nameroff, Tamara

2003-09-01

ChemTechLinks (CTL) is a project of the American Chemical Society (ACS) Educational and International Activities Division and funded by the National Science Foundation to support and advance chemistry-based technician education. The project aims to help improve technician education programs, foster academic-industry alliances, provide professional development opportunities for faculty, and increase student recruitment into chemical technology. The CTL Web site serves as an information clearinghouse and link to other ACS resources and programs, including a Web-based, Voluntary Industry Standards (VIS) database, the Chemistry Technician Program Approval Service, the College Chemistry Consultants Service, summer workshops for high school teachers and two-year college faculty that emphasize a technology-oriented curriculum, scholarships for two-year college faculty to attend ACS Short Courses, a self-study instructional guide for faculty to use in preparing for classroom instruction, and information and free recruitment materials about career opportunities in chemistry technology.

Leadership Does Make a Difference

NASA Astrophysics Data System (ADS)

Moore, John W.

1999-05-01

Early in my term as editor of this Journal, I received from a reader a letter that was intended to spur ideas for an editorial comment. The writer had taught mathematics, physics, and chemistry using high school curricula developed during the 1960s. He argued that only one of these curricula, the Chemical Education Materials Study (CHEM Study), today remains an important influence on its discipline, at both the high school and college levels. He attributed this to Glenn Seaborg's leadership of the CHEM Study project. Though I planned to base an editorial on this letter, other subjects continually intervened. Glenn Seaborg's death on February 25 of this year has prompted me to wait no longer. In education, as in many other areas, Seaborg's leadership made a tremendous difference. He served as an excellent model of the melding of research, teaching, and service-the often praised but seldom achieved ideal of an academic career. The CHEM Study project has been chronicled in a book by Richard Merrill and David Ridgway (1). Seaborg's foreword describes a meeting with a group from ACS and NSF who had "a visionary plan to press upon me" for a new high school chemistry curriculum. Although he was then Chancellor of the University of California, Berkeley, and had numerous other commitments that should have precluded his taking on leadership of such a program, Seaborg accepted. He immediately set about persuading other leaders, such as J. Arthur Campbell and George C. Pimentel, to play major roles in the project. In addition he helped set up a steering committee that included high school and college teachers as well as representatives from industry and ACS. In describing his recruitment of Pimentel, Seaborg allowed that "It is just possible that my role as Chancellor helped induce a Berkeley faculty member to accept this demanding assignment." Seaborg used his fame and his position effectively to help achieve an important goal. CHEM Study's influence went well beyond the high school chemistry curriculum. It significantly influenced the introductory college course, both because students were expected to be better prepared and because their attitudes about science were likely to be different. CHEM Study had an extremely strong laboratory component. Students were expected to carry out experiments, think about their results, and use those results to discover characteristics of the physicochemical world. In this regard it was a precursor of current inquiry-based and discovery-based laboratory programs at the college level. CHEM Study also resulted in much greater interaction between teachers at the high school and college levels. Because the curriculum was quite different from what had gone before, teacher's guides, instruction pamphlets, achievement tests, and films were created to complement the text and laboratory manual. A program of summer workshops was designed to help teachers learn how to implement the new curriculum, and many teachers today still remember fondly their participation. Both professional development and personal contacts served them well for many years. Teachers from high schools and colleges who participated in the CHEM Study writing teams were also greatly influenced. Because certain kinds of experiments were difficult or impossible to carry out in a high school setting, CHEM Study prepared 27 films for students. CHEM Study's use of media and its criteria for selection of film topics foreshadowed the current interest in multimedia instruction (2) and would sound up-to-date today. In addition, CHEM Study has served as a model for subsequent curriculum development projects. For example, the call for proposals for the five systemic undergraduate chemistry initiatives currently being supported by NSF included a reference to the dearth of curricular innovation since that initiated in the 1960s by CHEM Study and the Chemical Bond Approach (CBA) projects. Glenn Seaborg's leadership in chemical education arose out of his strong belief in the importance of making science accessible to everyone. He was willing to take time out of an extremely busy career to support education and to serve the public as well as to serve science and advance his own career. Some readers will remember that the discovery of plutonium, which Seaborg had voluntarily kept secret throughout World War II, was first announced on a radio program, in answer to a question from a young student. His 15 papers in this Journal, his participation in honoring each of the last two editors upon their retirement, his many talks at meetings of high school and college chemistry teachers, and most recently his willingness to chair the Editorial Board of the Journal 's Viewpoints series all attest to Seaborg's strong commitment to science education. In an interview published in this Journal in 1975 (3), Seaborg indicated that if he were a 21-year-old bachelor's degree holder starting his career in that year, he would go into biology. "I believe that this is the area where the greatest contributions to knowledge, to mankind, to human welfare, to the satisfaction of one's own curiosity and one's drive towards intellectual achievement can be made." This indication of the goals to which his career was dedicated shows why Glenn Seaborg was a great leader, and why his leadership indeed made a tremendous difference. Literature Cited 1. Merrill, R. J.; Ridgway, D. W. The CHEM Study Story; Freeman: San Francisco, 1969. 2. Ibid., appendix C. 3. Seaborg, G. T.; Ridgway, D. W. J. Chem. Educ. 1975, 52, 70-75.

News and Announcements

NASA Astrophysics Data System (ADS)

1999-07-01

New Source of Information from Advertisers The Journal has a new feature effective with the June 1999 issue. If you would like additional information about our advertisers or their products, the quickest and easiest way to get it is via JCE Online: go to http://jchemed.chem.wisc.edu click on Ad Index This will take you to the list of advertisers, each conveniently linked to their home page. When you do contact our advertisers, be sure to tell them that you saw their ad in the Journal of Chemical Education. This is important to them, and to us. JCE Software Receives Award The Journal recently received notice that JCE Software portion of JCE Online has been selected as a Links2Go Key Resource for the topic of chemistry software. According to Links2Go (www.links2go.com), JCE Software's home page is one of the top fifty most accessed online resources in the area of chemistry software (currently ranked 45). Thanks to all of you who have visited JCE Online and the JCE Software area to make this possible. If you haven't visited the site yet, you can go there directly (http://jchemed.chem.wisc.edu/JCESoft/index.html ) as well as via our JCE Online home page. You will be greeted with a short video of nitrogen triiodide exploding and be able to get a wealth of information about our latest releases, software, CD-ROMs/Video, student resources, materials for authors and software developers. You can see color graphics from our CD-ROMs, video, and software,... Actually, if you are familiar with our Catalog, this is much better. 1999 Welch Chemistry Prize Richard N. Zare, the Marguerite Blake Wilbur Professor of Natural Science at Stanford University, has been named the 1999 recipient of the Welch Award in Chemistry for his lifetime achievements in physical and analytical chemistry. Zare's interests focus on the development and application of lasers and other novel instruments to explore chemical frontiers, ranging from molecules to chemical processes, from the inside of cells to the inside of meteorites. Zare and colleague Andrew Alexander are contributors to the Journal's Viewpoints series, sponsored by the Camille and Henry Dreyfus Foundation: "Anatomy of Elementary Chemical Reactions", JCE, 1998, 75, 1105. The Welch Award in Chemistry has been given by the Welch Foundation since 1972 to honor lifetime achievements in the field. Zare will be honored and presented with a $300,000 prize and gold medallion during the Foundation's annual award banquet held in Houston in October. NEACT Conference: Chemistry of Materials and Material Science The 61st Summer Conference of NEACT, the New England Association of Chemistry Teachers, will be held from Monday, August 9, through Thursday, August 12, at Massachusetts Institute of Technology in Cambridge, MA. The four-day conference will feature an exploration of the chemistry of materials and material science and effective methods of presenting these in the classroom and laboratory. The keynote address is "Teaching Solid State Chemistry at MIT" by Ron Latanision of MIT's Department of Material Science. Other presentations include "Driving Force", James Livingston; "The Colorful Nanoworld", Moungi Bawendi; "Molecular Wire-Based Amplification in Chemical Sensors", Timothy Swager; "Putting Solids in the Foundation", Arthur Ellis, George Lisensky, and Karen Nordell; "Miracle Materials", Valerie Wilcox; "Teaching About Polymers to Chemistry Students", Richard Stein; and "Using Software in Teaching About Polymers to Chemistry Students", William Vining. There will be a selection of workshops on the conference theme as well. The conference is open to all. The program chairperson is Peter J. Nassiff, Science Department Chairperson at Burlington High School. For further information contact Nassiff at 80 Gregory Road, Framingham, MA 01701; email: pnassiff@massed.net. Call for Symposia, Papers, & Workshops: 16th BCCE The Web site for the 16th Biennial Conference on Chemical Education, July 30-August 3, 2000, at the University of Michigan in Ann Arbor, is up and running at http://www.umich.edu/ bcce. Organizers of symposia and workshops as well as proposers of papers are invited to submit their ideas over the Web or in writing to the Program Chair, Brian Coppola; phone: 734/764-7329; email: bcoppola@umich.edu, or to the Workshop Coordinator, Evelyn Jackson; phone: 517/355-9715 ext 204; email: ejackson@argus.cem.msu.edu. For general information please contact Seyhan Ege, phone: 734/764-7340, email: snege@umich.edu. ChemCareers Debuts on ChemCenter The ACS ChemCenter website has recently launched a moderated career forum where chemists, chemical engineers, scientists in related fields, students, and other interested persons pose their questions related to career development in the chemical sciences. At the site you can hear what your peers think about preparing for, launching, maintaining, and advancing a career in chemistry. You can bring questions, share experiences, or offer advice. The forum is moderated by ACS career consultants who offer their expert opinions as a part of the discussion. The address is http://www.chemcenter.org. Click on the "discussions" hypertext link under "Discover Chemistry." Green Chemistry The closing date for grant funding from the EPA/NSF Technologies for a Sustainable Environment Solicitation is July 26, 1999. For specific grant information, visit the Web site www.nsf.gov/pubs/1999/nsf99108/nsf99108.txt. For general grant information about green chemistry, go to www.epa.gov/greenchemistry, es.epa.gov/ncerqa/grants, and www.nsf.gov; phone: 202/260-2659. Grad Resources Hotline A national crisis hotline sponsored by Grad Resources was set up effective April 1999. Graduate students who face overwhelming stress or despair may call 1/877-GRAD-HLP, toll-free, 24 hours a day, every day, to speak anonymously with a counselor specially trained in graduate issues. Grad Resources is a non-profit organization serving graduate students. For further references and information, visit the Grad Resources Website at www.gradresources.org or contact Nick Repak at 1-800/867-0188. Proposal Deadlines National Science Foundation Division of Undergraduate Education (DUE)

• Course, Curriculum, and Laboratory Improvement (CCLI) June 7, 1999
• NSF Collaboratives for Excellence in Teacher Preparation (CETP) Preliminary proposals, Track 1 May 1, 1999 Formal proposals, Track 1 September 1, 1999
• DUE online 1999 guidelines, NSF 99-53 available at http://www.nsf.gov/cgi-bin/getpub?nsf9953 For further information about NSF DUE programs consult the DUE Web site, http://www.ehr.nsf.gov/EHR/DUE/start.htm. Program deadlines are at http://www.ehr.nsf.gov/EHR/DUE/programs/programs.htm . To contact the DUE Information Center, phone: 703/306-1666; email: undergrad@nsf.gov. The Camille and Henry Dreyfus Foundation, Inc.
  • Camille Dreyfus Teacher-Scholar Awards Program: November 16, 1998
  • Henry Dreyfus Teacher-Scholar Awards Program: July 1, 1999
  • New Faculty Awards Program: May 14, 1999
  • Faculty Start-up Grants for Undergraduate Institutions: May 14, 1999
  • Scholar/Fellow Program for Undergraduate Institutions: July 1, 1999
  • Special Grant Program in the Chemical Sciences: July 15, 1999
  • Postdoctoral Program in Environmental Chemistry: February 26, 1999
  Further information may be obtained from The Camille and Henry Dreyfus Foundation, Inc., 555 Madison Avenue, Suite 1305, New York, NY 10022; phone: 212/753-1760; email: admin@dreyfus.org; WWW: http://www.dreyfus.org/ Research Corporation
  • Cottrell College Science Awards: May 15 and November 15
  • Cottrell Scholars: First regular business day in September
  • Partners in Science: December 1 (the final opportunity for this program is summer 1999)
  • Research Opportunity Awards: May 1 and October 1
  • Research Innovation Awards: May 1
  Further information may be obtained from Research Corporation, 101 North Wilmot Road, Suite 250, Tucson, AZ 85711-3332; phone: 520/571-1111; fax: 520/571-1119; email: awards@rescorp.org; www: http://www.rescorp.org ACS Division of Chemical Education Change in 1999 Election of Officers The notice of the 1999 election of CHED officers originally appeared on page 755 of the June 1999 issue of the Journal. The slate has changed because Frank Torre has withdrawn as a candidate for Treasurer. His new responsibilities as department chair at Springfield College will not permit him to devote the time necessary to serve the Division well. The Committee on Personnel and Nominations has submitted to the Executive Committee the name of Tamar (Uni) Susskind to replace Torre, and the Executive Committee has approved this change. As a result, the candidates on the revised 1999 ballot are below. Candidate statements for Chair-Elect and Treasurer are on JCE Online at http://jchemed.chem.wisc.edu/Journal/Issues/1999/Jul /p896_4.html Treasurer (2000-2002) (amended)
  • Tamar (Uni) Susskind, Oakland Community College, Auburn Hills, MI
  • Anna Wilson, Purdue University, West Lafayette, IN
  For Chair-Elect (Chair in 2001) Arlene Russell, UCLA, Los Angeles, CA
• Conrad Stanitski, University of Central Arkansas, Conway, AR

• Craig Bowen, Clemson University, Clemson, SC
• Mark Freilich, University of Memphis, Memphis, TN
• Marcy Towns, Ball State University, Muncie, IN
• Carol White, Athens Area Technical Institute, Athens, GA

Proteomic Prediction of Breast Cancer Risk: A Cohort Study

DTIC Science & Technology

2007-03-01

Total 1728 1189 68.81 (c) Data processing. Data analysis was performed using in-house software (Du P , Angeletti RH. Automatic deconvolution of...isotope-resolved mass spectra using variable selection and quantized peptide mass distribution. Anal Chem., 78:3385-92, 2006; P Du, R Sudha, MB...control. Reportable Outcomes So far our publications have been on the development of algorithms for signal processing: 1. Du P , Angeletti RH

Exploring Natural Products from the Biodiversity of Pakistan for Computational Drug Discovery Studies: Collection, Optimization, Design and Development of A Chemical Database (ChemDP).

PubMed

Mirza, Shaher Bano; Bokhari, Habib; Fatmi, Muhammad Qaiser

2015-01-01

Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes or receptors using advanced computational drug discovery approaches are also limited due to the unavailability of accurate 3D structures of NPs. An organized database incorporating all relevant information, therefore, can facilitate to explore the medicinal importance of the metabolites from Pakistani Biodiversity. The Chemical Database of Pakistan (ChemDP; release 01) is a fully-referenced, evolving, web-based, virtual database which has been designed and developed to introduce natural products (NPs) and their derivatives from the biodiversity of Pakistan to Global scientific communities. The prime aim is to provide quality structures of compounds with relevant information for computer-aided drug discovery studies. For this purpose, over 1000 NPs have been identified from more than 400 published articles, for which 2D and 3D molecular structures have been generated with a special focus on their stereochemistry, where applicable. The PM7 semiempirical quantum chemistry method has been used to energy optimize the 3D structure of NPs. The 2D and 3D structures can be downloaded as .sdf, .mol, .sybyl, .mol2, and .pdb files - readable formats by many chemoinformatics/bioinformatics software packages. Each entry in ChemDP contains over 100 data fields representing various molecular, biological, physico-chemical and pharmacological properties, which have been properly documented in the database for end users. These pieces of information have been either manually extracted from the literatures or computationally calculated using various computational tools. Cross referencing to a major data repository i.e. ChemSpider has been made available for overlapping compounds. An android application of ChemDP is available at its website. The ChemDP is freely accessible at www.chemdp.com.

Science Underlying 2008 Nobel Prizes

NASA Astrophysics Data System (ADS)

Caldwell, Bernadette A.

2009-01-01

JCE offers a wealth of materials for teaching and learning chemistry that you can explore online. In the list below, Bernadette Caldwell of the Editorial Staff suggests additional resources that are available through JCE for teaching the science behind some of the 2008 Nobel Prizes . Discovering and Applying the Chemistry of GFP The Royal Swedish Academy of Sciences awarded the 2008 Nobel Prize in Chemistry for the discovery and development of the green fluorescent protein, GFP to three scientists: Osamu Shimomura, Martin Chalfie, and Roger Y. Tsien. These scientists led the field in discovering and introducing a fluorescing protein from jellyfish into cells and genes under study, which allows researchers to witness biochemistry in action. Now tags are available that emit light in different colors, revealing myriad biological processes and their interactions simultaneously. Identifying HPV and HIV, HIV's Replication Cycle, and HIV Virus-Host Interactions The Nobel Assembly at Karolinska Institutet awarded the 2008 Nobel Prize in Medicine or Physiology for their discovery of human immunodeficiency virus (HIV) to two scientists: Françoise Barré-Sinoussi and Luc Montagnier; and for his discovery of human papilloma viruses [HPV] causing cervical cancer to one scientist, Harald zur Hausen. Diseases caused by these infectious agents significantly affect global health. While isolating and studying the virus, researchers discovered HIV is an uncommon retrovirus that infects humans and relies on the host to make its viral DNA, infecting and killing the host's white blood cells, ultimately destroying the immune systems of infected humans. Related Resources at JCE Online The Journal has published articles relating to GFP specifically, and more generally to fluorescing compounds applied to biochemistry. The Journal has also published an article and a video on protease inhibition—a strategy to suppress HIV's biological processes. With the video clips, an accompanying guide for teachers includes instructions for three student activities that use enzymes. The resources below may help introduce students to the science behind some of these Nobel Prizes. Turning on the Light: Lessons from Luminescence. O'Hara, P. B.; Engelson, C.; St. Peter, W. J. Chem. Educ. 2005, 82, 49 . (See especially the bioluminescence section on page 51 that concisely explains GFP.) JCE Classroom Activity #68: Turning on the Light. O'Hara, P. B.; Engelson, C.; St. Peter, W. J. Chem. Educ. 2005, 82, 48A . JCE Classroom Activity #81: pHantastic Fluorescence. Muyskens, M. J. Chem. Educ. 2006, 83, 768A . Recombinant Green Fluorescent Protein Isoforms: Exercises To Integrate Molecular Biology, Biochemistry, and Biophysical Chemistry. Hicks, B. W. J. Chem. Educ. 1999, 76, 409 . C-SNARF-1 as a Fluorescent Probe for pH Measurements in Living Cells: Two-Wavelength-Ratio Method versus Whole-Spectral-Resolution Method. Ribou, A-C.; Vigo, J.; Salmon, J-M. J. Chem. Educ. 2002, 79, 1471 . An Attack on the AIDS Virus: Inhibition of the HIV-1 Protease: New Drug Development Based on the Structure and Activity of the Protease and Its Role in the Replication and Maturation of the Virus. Volker, E. J. J. Chem. Educ. 1993, 70, 3 . From Chemistry Comes Alive!, five video clips demonstrate properties and mechanisms involved in the chemistry of HIV. HIV-1 Protease: An Enzyme at Work . All articles from Volume 1 to the current issue are available in full-text PDF at JCE Online : Browse by year, month, and page , or choose title and author searching of all issues of JCE.

Preparing "Chameleon Balls" from Natural Plants: Simple Handmade pH Indicator and Teaching Material for Chemical Education

NASA Astrophysics Data System (ADS)

1996-05-01

Some of the structures in Figure 1 from "Preparing "Chameleon Balls" from Natural Plants: Simple Handmade pH Indicator and Teaching Material for Chemical Education"[Kanda, N.; Asano, T.; Itoh, T.; Onoda, M. J. Chem. Educ. 1995, 72, 1131] were incorrect due to a staff error. The correct figure appears below.

Non-Ionic Highly Permeable Polymer Shells for Encapsulation of Living Cells

DTIC Science & Technology

2011-05-01

I would like to thank Irina Drachuk for her extensive assistance in data collection and analysis , and Drs. Veronika Kozlovskaya and Olga Shchepelina...considered complete when the intensity of the photobleached region stabilized. The quantitative analysis was performed using ImageJ software, and curve...E., Tannin -protein complexes as radical scavengers and radical sinks. J Agric Food Chem 2001, 49 (10), 4917-23. 53. Lopes, G. K.; Schulman, H. M

College Pathways to the Science Education Standards (edited by Eleanor D. Siebert and William J. McIntosh)

NASA Astrophysics Data System (ADS)

Bowen, Craig W.

2001-10-01

We, as science faculty, should be aware of the ideas in the NSES because we can make a significant and positive impact on a number of levels. Overall, I think the book provides a useful starting place for college-level science faculty who realize that they are involved in the U.S. science education system and that they should become actively involved in doing their best--from the classroom through the system levels. Reading College Pathways will help science faculty see how they can contribute at all these levels. The classroom is the most obvious place where we regularly affect the development of scientifically literate citizens. But we can also affect science education many ways at other levels. At the program level we can effect change by participating in department committees that develop courses or review programs for majors and nonmajors; here we can encourage more inquiry experiences for students. Through tenure and promotion committees we can work to require evidence that standards are being met for teaching, assessment, and professional development. At the system level we can effect change by getting involved with activities that affect science education in our classrooms. For example, we can volunteer to serve on a test-writing committee for the ACS Examinations Institute. The point is that there are many ways to affect the development of scientifically literate people that go beyond our classroom. The ideas and vignettes in College Pathways are good starting points. We need to be involved at all levels or others will make decisions for us.

Literature Cited

1. National Research Council. National Science Education Standards; National Academy Press: Washington, DC, 1996.
2. Crosby, G. A. J. Chem. Educ.1996, 73,A200-A201.
3. Ware, S. A. J. Chem. Educ.1996, 73,A307-A308.
4. Chemistry in the National Science Education Standards; Division of Chemical Education of the American Chemical Society: Washington, DC, 1997.
5. Moore, J. W. J. Chem. Educ.1998, 75,391.

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language

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

De Jong, Wibe A.; Walker, Andrew M.; Hanwell, Marcus D.

Background Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper the generation of semantically rich data from the NWChem computational chemistry software is discussed within the Chemical Markup Language (CML) framework. Results The NWChem computational chemistry software has been modified and coupled to the FoX library to write CML compliant XML data files. The FoX library was expanded to represent the lexical input files used by the computational chemistry software. Conclusions The production of CML compliant XMLmore » files for the computational chemistry software NWChem can be relatively easily accomplished using the FoX library. A unified computational chemistry or CompChem convention and dictionary needs to be developed through a community-based effort. The long-term goal is to enable a researcher to do Google-style chemistry and physics searches.« less

PubChem3D: Conformer generation

PubMed Central

2011-01-01

Background PubChem, an open archive for the biological activities of small molecules, provides search and analysis tools to assist users in locating desired information. Many of these tools focus on the notion of chemical structure similarity at some level. PubChem3D enables similarity of chemical structure 3-D conformers to augment the existing similarity of 2-D chemical structure graphs. It is also desirable to relate theoretical 3-D descriptions of chemical structures to experimental biological activity. As such, it is important to be assured that the theoretical conformer models can reproduce experimentally determined bioactive conformations. In the present study, we investigate the effects of three primary conformer generation parameters (the fragment sampling rate, the energy window size, and force field variant) upon the accuracy of theoretical conformer models, and determined optimal settings for PubChem3D conformer model generation and conformer sampling. Results Using the software package OMEGA from OpenEye Scientific Software, Inc., theoretical 3-D conformer models were generated for 25,972 small-molecule ligands, whose 3-D structures were experimentally determined. Different values for primary conformer generation parameters were systematically tested to find optimal settings. Employing a greater fragment sampling rate than the default did not improve the accuracy of the theoretical conformer model ensembles. An ever increasing energy window did increase the overall average accuracy, with rapid convergence observed at 10 kcal/mol and 15 kcal/mol for model building and torsion search, respectively; however, subsequent study showed that an energy threshold of 25 kcal/mol for torsion search resulted in slightly improved results for larger and more flexible structures. Exclusion of coulomb terms from the 94s variant of the Merck molecular force field (MMFF94s) in the torsion search stage gave more accurate conformer models at lower energy windows. Overall average accuracy of reproduction of bioactive conformations was remarkably linear with respect to both non-hydrogen atom count ("size") and effective rotor count ("flexibility"). Using these as independent variables, a regression equation was developed to predict the RMSD accuracy of a theoretical ensemble to reproduce bioactive conformations. The equation was modified to give a minimum RMSD conformer sampling value to help ensure that 90% of the sampled theoretical models should contain at least one conformer within the RMSD sampling value to a "bioactive" conformation. Conclusion Optimal parameters for conformer generation using OMEGA were explored and determined. An equation was developed that provides an RMSD sampling value to use that is based on the relative accuracy to reproduce bioactive conformations. The optimal conformer generation parameters and RMSD sampling values determined are used by the PubChem3D project to generate theoretical conformer models. PMID:21272340

ConfChem Conference on Flipped Classroom: Improving Student Engagement in Organic Chemistry Using the Inverted Classroom Model

ERIC Educational Resources Information Center

Rossi, Robert D.

2015-01-01

Improving student engagement in STEM (science, technology, engineering, and mathematics) courses generally, and organic chemistry specifically, has long been a goal for educators. Recently educators at all academic levels have been exploring the "inverted classroom" or "flipped classroom" pedagogical model for improving student…

A Flipped Classroom Redesign in General Chemistry

ERIC Educational Resources Information Center

Reid, Scott A.

2016-01-01

The flipped classroom continues to attract significant attention in higher education. Building upon our recent parallel controlled study of the flipped classroom in a second-term general chemistry course ("J. Chem. Educ.," 2016, 93, 13-23), here we report on a redesign of the flipped course aimed at scaling up total enrollment while…

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.

PubMed

de Jong, Wibe A; Walker, Andrew M; Hanwell, Marcus D

2013-05-24

Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper an end-to-end use of semantically rich data in computational chemistry is demonstrated utilizing the Chemical Markup Language (CML) framework. Semantically rich data is generated by the NWChem computational chemistry software with the FoX library and utilized by the Avogadro molecular editor for analysis and visualization. The NWChem computational chemistry software has been modified and coupled to the FoX library to write CML compliant XML data files. The FoX library was expanded to represent the lexical input files and molecular orbitals used by the computational chemistry software. Draft dictionary entries and a format for molecular orbitals within CML CompChem were developed. The Avogadro application was extended to read in CML data, and display molecular geometry and electronic structure in the GUI allowing for an end-to-end solution where Avogadro can create input structures, generate input files, NWChem can run the calculation and Avogadro can then read in and analyse the CML output produced. The developments outlined in this paper will be made available in future releases of NWChem, FoX, and Avogadro. The production of CML compliant XML files for computational chemistry software such as NWChem can be accomplished relatively easily using the FoX library. The CML data can be read in by a newly developed reader in Avogadro and analysed or visualized in various ways. A community-based effort is needed to further develop the CML CompChem convention and dictionary. This will enable the long-term goal of allowing a researcher to run simple "Google-style" searches of chemistry and physics and have the results of computational calculations returned in a comprehensible form alongside articles from the published literature.

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language

PubMed Central

2013-01-01

Background Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper an end-to-end use of semantically rich data in computational chemistry is demonstrated utilizing the Chemical Markup Language (CML) framework. Semantically rich data is generated by the NWChem computational chemistry software with the FoX library and utilized by the Avogadro molecular editor for analysis and visualization. Results The NWChem computational chemistry software has been modified and coupled to the FoX library to write CML compliant XML data files. The FoX library was expanded to represent the lexical input files and molecular orbitals used by the computational chemistry software. Draft dictionary entries and a format for molecular orbitals within CML CompChem were developed. The Avogadro application was extended to read in CML data, and display molecular geometry and electronic structure in the GUI allowing for an end-to-end solution where Avogadro can create input structures, generate input files, NWChem can run the calculation and Avogadro can then read in and analyse the CML output produced. The developments outlined in this paper will be made available in future releases of NWChem, FoX, and Avogadro. Conclusions The production of CML compliant XML files for computational chemistry software such as NWChem can be accomplished relatively easily using the FoX library. The CML data can be read in by a newly developed reader in Avogadro and analysed or visualized in various ways. A community-based effort is needed to further develop the CML CompChem convention and dictionary. This will enable the long-term goal of allowing a researcher to run simple “Google-style” searches of chemistry and physics and have the results of computational calculations returned in a comprehensible form alongside articles from the published literature. PMID:23705910

Especially for High School Teachers

NASA Astrophysics Data System (ADS)

Howell, J. Emory

2000-01-01

Ideas and Resources in This Issue This issue contains a broad spectrum of topics of potential interest to high school teachers, including chemical safety, history, demonstrations, laboratory activities, electrochemistry, small group learning, and instructional software. In his report on articles published recently in The Science Teacher, Steve Long includes annotated references from that journal, and also from JCE, that provide timely and practical information (pp 21-22). The chemical significance of several anniversaries that will occur in the year 2000 are discussed in an article by Paul Schatz (pp 11-14). Scientists and inventors mentioned include Dumas, Wöhler, Goodyear, Joliot-Curie, Krebs, Pauli, Kjeldahl, and Haworth. Several discoveries are also discussed, including development of the voltaic pile, the use of chlorine to purify water, and the discovery of element 97, berkelium. This is the fourth consecutive year that Schatz has written an anniversaries article (1-3). Although most readers probably do not plan to be teaching in the years 2097-3000, these articles can make a nice addition to your file of readily available historical information for use now in meeting NSES Content Standard G (4). In contrast to the short historical summaries, an in-depth account of the work of Herman Boerhaave is provided by Trinity School (NY) teacher Damon Diemente. You cannot recall having heard of Boerhaave? Diemente explains in detail how Boerhaave's scientific observations, imperfect though they were, contributed significantly to the understanding of temperature and heat by scientists who followed him. Chemical demonstrations attract the interest of most of us, and Kathy Thorsen discusses several that appeared in Chem 13 News during the past year (pp 18-20). Included are demonstrations relating to LeChâtelier's principle, electronegativity, and the synthesis and reactions of carbon monoxide. Ideas for investigating the hydrophobic nature of Magic Sand are given in JCE Classroom Activity #23 (pp 40A-40B) and in an article by Robert Goldsmith (p 41). The 1999 Nobel Prize in chemistry and the research that led to the awards are discussed in an article beginning on p 14. An account of the 1998 winners appeared in last January's issue (5), providing the basis for another convenient resource file. Water droplets on a surface of Magic Sand. For many students electrochemistry is among the least favorite of the topics included in first- or second-year high school chemistry - despite the many interesting applications that students encounter every day. There are many reasons why students find the topic difficult, but misconceptions about current flow seem to present the largest obstacle to developing a conceptual understanding of electrochemical processes. Two university faculty members and a high school teacher, Huddle, White, and Rogers, have developed a teaching model to help students confront and overcome their misconceptions (pp 104-110). They have conducted studies of the impact of the model's use on student learning in both high school and introductory college chemistry courses. Particularly encouraging were the learning gains made by students with weak academic backgrounds. An action research project focused on student perspectives of small-group learning is described by Towns, Kreke, and Fields (pp 111-119). Although the project involved upper-division undergraduate university students, action research can be useful to any chemistry teacher who wishes to systematically examine and improve instructional methods and strategies. This article may be especially interesting to readers who frequently employ small-group learning techniques in their classroom. Advances in the technology of multimedia delivery are having an impact on the format in which new JCE Software releases are available. In particular, CD-ROM and Internet browsers are becoming increasingly important as the medium and method of access respectively. To better understand what is available for use in your classroom, read the article by Jon Holmes and Nancy Gettys (pp 135-136). Congratulations to Winners of ACS Regional Awards The winners of the 1999 regional awards in high school chemistry teaching are listed on page 26. Our congratulations go to each of these individuals who, as stated in the announcement, have "demonstrated excellence in teaching, exceptional ability to challenge and inspire students, extracurricular work, and willingness to keep up-to-date in the field". Additional information about the awards and the nomination process through which the regional awards and the national James Bryant Conant Award are selected can be found at http://www.acs.org/awards. High School Day Program at San Francisco in March If you live in the San Francisco Bay Area be sure to circle Monday, March 27, on your calendar now. Carolyn Abbott and her organizing committee have planned a full day of interesting activities. The full schedule of the day's activities will be published in the March issue of JCE. Literature Cited

1. Schatz, P. F. J. Chem. Educ. 1997, 74, 12.
2. Schatz, P. F. J. Chem. Educ. 1998, 75, 23-25.
3. Schatz, P. F. J. Chem. Educ. 1999, 76, 8-11.
4. National Science Education Standards, National Academy Press: Washington DC, 1996; pp 200-204.
5. Miller, J. J. Chem. Educ. 1999, 76, 12.

Getting Real: A General Chemistry Laboratory Program Focusing on "Real World" Substances

NASA Astrophysics Data System (ADS)

Kerber, Robert C.; Akhtar, Mohammad J.

1996-11-01

In order to confront the abstractness of the freshman chemistry syllabus and the consequent failure of students to relate what they learn to their everyday lives, we have designed a new freshman laboratory program. It is intended as an interface between the substances that surround the students in their ordinary lives and the abstract principles presented in chemistry classrooms (1). A laboratory should provide the organized experiences and observations that underlie the intellectual constructs of chemistry, and tying these experiences and observations to the real world can help to provide motivation for study of the principles. The freshman laboratory program constitutes the foundation for subsequent laboratory courses. However, the good habits we strive to develop there (careful observation, thorough record keeping, proper use of equipment, objective data analysis) are essential to all scientific work, and are intended to provide lasting educational value for all students, especially those who do not take later laboratory work. What We Do A list of the laboratory exercises carried out during 1994-1995 is presented in Table 1. The course incorporates the following features. 1. The exercises deal with recognizable, everyday substances, not just with "chemicals". That "baking soda" and "sodium bicarbonate" are the same is a chemical truism of which the students may be aware, but the visible presence of the Arm and Hammer box nevertheless helps them to make connections to the world outside the laboratory. Perceiving the connections, students may be inspired by curiosity to understand chemical phenomena better, not just to tolerate what they are being taught, as an irrelevant hurdle in the pursuit of a career. 2. Since many significant substances around students in the everyday world are organic, we work in the lab with organic as well as the usual inorganic materials. These include analgesics, vitamins, antifreeze, foodstuffs, dyestuffs, plastics, and fibers. In working with these materials, we present chemical structures wherever possible, but do not emphasize organic nomenclature or functional group chemistry beyond identifying, as appropriate, acidic and basic groups and other key structural features. 3. As can be appreciated from Table 1, the course organization is overtly based on the nature of the materials themselveshousehold "chemicals", food and beverages, pills, and plasticsrather than on abstract chemical principles. Organizing the course on the basis of the materials studied emphasizes their relevance to students and focuses interest on the actual results obtained by the individual students. Nevertheless, a coherent sequence of development of laboratory techniques and gradually increasing opportunity for less tightly directed student experiences is maintained. Laboratory exercises cover most of the usual topics, including stoichiometry, qualitative analysis, quantitative analyses by acid-base and redox titrations, and colorimetry. We have not, however, found or devised exercises dealing with thermochemistry or electrochemistry; readers' suggestions in these areas would be welcome. 4. The instruments, equipment, and techniques used in the laboratory initially were the same as previously used, so that we have been able to introduce this program without initial capital expenditure. The exercises rely substantially upon mass measurements and titrations, with pH meters and colorimeters brought into use as the year progresses. We are now in the process of introducing Fourier transform infrared (FTIR) methods into the laboratories. This will add a very powerful tool to the students' repertoire. Its use will greatly expand the opportunities for directed-inquiry investigations of real-world samples in the context of the course. 5. Some of the exercises in Table 1 will be recognized by readers of this Journal as standard ones, found in many lab manuals or available as commercial modules (2). To provide a comprehensive focus on "real world" substances, however, we have also devised some new laboratory exercises or adapted existing ones. Sources are cited in Table 1 and in the references; in most cases, published exercises have been extended and modified to fit our theme. Some general descriptions of the more novel exercises appear below. We will be pleased to provide details on any of the exercises to interested readers. 6. To further emphasize the quotidian nature of the samples under study, we have encouraged students to bring their own samples to the laboratory by offering a small number of bonus points (up to 5% of the total points awarded in the course). Student participation has been very gratifying, with two-thirds of the students, on average, bringing in designated materials (indicated in Table 1). Although our primary purpose in encouraging "bring your own" is pedagogical, we are not unaware of a favorable effect on the course budget. 7. Fill-in-the-blank report forms are used to guide calculations in the quantitative exercises, helping to assure reliable conversion of measurements into meaningful results that allow comparison of various student samples. In the more qualitative exercises, however, we emphasize use of the laboratory notebook for record-keeping (3). As an incentive for development of good notebook habits, students are allowed to use their laboratory notebooks on lab quizzes, and the notebooks themselves are graded for thoroughness and accuracy at least once each semester. 8. Most laboratory exercises are conducted on an S/U basis. Numerically graded exercises, indicated in Table 1, are performed only after students have gained experience in basic operations by working on S/U exercises. Some Features of the More Novel Exercises 1. In "Identification of Household `Chemicals' ", each student is given a white powder and a list of some twenty such powders that might be found in or around an American household. They perform some simple solubility and reactivity tests and compare results with their classmates by use of a flip chart on which the results are summarized. Their purpose the first week is to identify one or two classmates who share the same sample. The second week, authentic samples are provided, and the teams identify their common unknown by comparison of its properties with the knowns. We encourage final comparison to be on a quantitative basis. 2. In "Properties of Antifreeze-Water Mixtures", each student is assigned a weight percent and prepares a mixture of ethylene glycol and water of that composition. He or she then measures its initial boiling point, density, and viscosity (falling ball method). The class data are entered into spreadsheets and printouts of all class data are provided before the students leave. The second week, they are given an unknown mixture and determine its composition by whatever measurements they choose to use, in comparison with the aggregated class data. Despite large scatter in the class data, 80% of the students identify the unknown composition to within 5%. 3. In the three-week group of exercises dealing with aspirin, students synthesize a sample of aspirin the first week by a standard method. During the next two weeks, they analyze their product and commercial samples by two different methods, which allows comparison of convenience and reliability of the two methods as well as comparison of the samples themselves. Similarly, two complementary methods are used in determining calcium in antacids later on. 4. In "Identification of Plastics", plastic packaging materials, identified initially by their recycling codes, are characterized according to density, solubility, and responses to heating. The behavioral profiles are then used to identify unknown plastic samples. 5. Similarly, in "Textiles and Dyeing", samples of six common fibers, both natural and human-made, are subjected to a battery of tests involving elemental composition, chemical behavior, solubility in organic solvents, and response to dyeing. Identification of unknowns is then possible by comparison with the knowns. Student success in identifying both the plastics and the fibers is increased by willingness to do side-by-side comparison of knowns and unknowns and by careful observation of responses. Accuracy of identification in each case is 80-90%. Student Evaluations Student response to the new laboratory program has generally been positive. On a scale of 4.0 (very favorable) to 0.0 (very unfavorable), responses are favorable to working in groups of two or three (3.30) and to bringing in samples (3.05). They were nearly neutral (2.24) to working with pooled section data, as in the antifreeze exercise. The exercises found most interesting by students were synthesis of polymers (3.08), paper chromatography of food dyes (3.04), textiles and dyeing (2.96), and determination of zinc on galvanized nails (2.95). Found least interesting were the unknown acid (2.08), determination of aspirin purity by colorimetry (2.13) and pH titration (2.28), and vinegar titration (2.42). These less popular exercises tended to be graded exercises and exercises requiring more extensive calculations. Student assessments of educational quality closely tracked their assessments of how interesting they found the exercises. Overall, student course evaluations, as conducted by anonymous university questionnaires, improved by 0.5 to 0.7 units (on a 7-unit scale) in the category "I would strongly recommend this [course] to a friend," and by 0.4 to 0.6 units in the category, "I have learned morethan from othercoursesof similar size and level." Further Development We have begun to introduce FTIR methods into the laboratory program. These will be used initially to assist in identification of household "chemicals" and the unknown acid, and to investigate internal combustion engine exhaust gasses. They will be applied to qualitative analysis of aspirin, vitamin C samples, and plastic samples. We hope to introduce an open-ended exercise on comparison of synthetic and "organic" vitamin C using student-initiated means, including infrared analysis and acid-base and redox titrations. Acknowledgments We gratefully acknowledge the participation of our colleague Robert Schneider in the implementation of this program. Expansion of the program through incorporation of infrared has been made possible by support of the National Science Foundation's Division of Undergraduate Education through grant DUE-9552250, which we also acknowledge with gratitude. Literature Cited 1. An analogous focus in an analytical chemistry laboratory has been described: Sherren, A. T. J. Chem. Educ. 1991, 68, 598-599. 2. Neidig, H. A., Ed. Modular Laboratory Program in Chemistry; Chemical Education Resources, Inc., P. O. Box 357, Palmyra, PA 17078. 3. Kandel, M. J. Chem. Educ. 1989, 66, 322-323; 1988, 65, 782-783. 4. Solomon, S.; Fulep-Poszmik, A.; Lee, A. J. Chem. Educ. 1991, 68, 328-329. 5. Deckey, G. MLPC Module ANAL-335; see ref 2. 6. Wolthuis, E. MLPC Module ANAL-416; see ref 2. 7. Flowers, P. A. J. Chem. Educ. 1990, 67, 1068-1069. 8. Burgstahler, A. W. J. Chem. Educ. 1992, 69, 575-576. 9. Gillette, M. L.; Neidig, H. A. MLPC Module ANAL-361; see ref 2. 10. Markow, P. G. MLPC Module ANAL-372; see ref 2. 11. Fuchsman, W. H.; Garg, S. J. Chem. Educ. 1990, 67, 67-69. 12. Neidig, H. A.; Spencer, J. N. MLPC Module ANAL-395; see ref 2. 13. Glogovsky, R. L. MLPC Module SYNT-439; see ref 2. 14. Street, K. W. J. Chem. Educ. 1988, 65, 914-915. 15. Forland, K. S.; Hauge-Nilsen, G. S. J. Chem. Educ. 1991, 68, 1674-675; Griswold, J. R.; Rauner, R. A. J. Chem. Educ. 1990, 67, 1516-517. 16. Atkins, R. C. J. Chem. Educ. 1975, 52, 550. 17. McCormick, P. G. J. Chem. Educ. 1973, 50, 136-137. 18. Bailey, D. N. J. Chem. Educ. 1974, 51, 488-489. 19. Bowen, H. J. M. J. Chem. Educ. 1990, 67, 75-77; Cloutier, H.; Prud'homme, R. E. J. Chem. Educ. 1985, 62, 815-819. 20. Sherman, M. C. Polymers in Chemistry: Experiments and 2Demonstrations; Workshop presented at 12th Biennial Conference on 2Chemical Education, University of California-Davis, 2-6 Aug. 1992; 2Casassa, E. Z.; Sarquis, A. M.; Van Dyke, C. H. J. Chem. Educ. 1986, 263, 57-60; Chasteen, T.; Richardson, B. Experience the Extraordinary 2Chemistry of Ordinary Things; Wiley: New York, 1992; pp 229-244. 21. Flachskam, R. L., Jr.; Flachskam, N. W. J. Chem. Educ. 1991, 68, 21044-1045; Allan, J. J. Chem. Educ. 1990, 67, 256-257; Fieser, L. F.; 2Williamson, K. L. Organic Experiments, 4th ed.; Heath: Lexington, MA, 21979; pp 333-344. 22. Corsaro, G. J. Chem. Educ. 1964, 41, 48-50.

Advanced Cyberinfrastructure for Geochronology as a Collaborative Endeavor: A Decade of Progress, A Decade of Plans

NASA Astrophysics Data System (ADS)

Bowring, J. F.; McLean, N. M.; Walker, J. D.; Gehrels, G. E.; Rubin, K. H.; Dutton, A.; Bowring, S. A.; Rioux, M. E.

2015-12-01

The Cyber Infrastructure Research and Development Lab for the Earth Sciences (CIRDLES.org) has worked collaboratively for the last decade with geochronologists from EARTHTIME and EarthChem to build cyberinfrastructure geared to ensuring transparency and reproducibility in geoscience workflows and is engaged in refining and extending that work to serve additional geochronology domains during the next decade. ET_Redux (formerly U-Pb_Redux) is a free open-source software system that provides end-to-end support for the analysis of U-Pb geochronological data. The system reduces raw mass spectrometer (TIMS and LA-ICPMS) data to U-Pb dates, allows users to interpret ages from these data, and then facilitates the seamless federation of the results from one or more labs into a community web-accessible database using standard and open techniques. This EarthChem database - GeoChron.org - depends on keyed references to the System for Earth Sample Registration (SESAR) database that stores metadata about registered samples. These keys are each a unique International Geo Sample Number (IGSN) assigned to a sample and to its derivatives. ET_Redux provides for interaction with this archive, allowing analysts to store, maintain, retrieve, and share their data and analytical results electronically with whomever they choose. This initiative has created an open standard for the data elements of a complete reduction and analysis of U-Pb data, and is currently working to complete the same for U-series geochronology. We have demonstrated the utility of interdisciplinary collaboration between computer scientists and geoscientists in achieving a working and useful system that provides transparency and supports reproducibility, allowing geochemists to focus on their specialties. The software engineering community also benefits by acquiring research opportunities to improve development process methodologies used in the design, implementation, and sustainability of domain-specific software.

Part I: Reverse-docking studies of a squaramide-catalyzed conjugate addition of a diketone to a nitro-olefin Part II: The development of ChemSort: an education game for organic chemistry

NASA Astrophysics Data System (ADS)

Granger, Jenna Christine

Part 1: Reverse-docking studies of a squaramide-catalyzed conjugate addition of a diketone to a nitro-olefin. Asymmetric organocatalysis, the catalysis of asymmetric reactions by small organic molecules, is a rapidly growing field within organic synthesis. The ability to rationally design organocatalysts is therefore of increasing interest to organic chemists. Computational chemistry is quickly proving to be an extremely successful method for understanding and predicting the roles of organocatalysts, and therefore is certain to be of use in the rational design of such catalysts. A methodology for reverse-docking flexible organocatalysts to rigid transition state models of asymmetric reactions has been previously developed by the Deslongchamps group. The investigation of Rawal's squaramide-based organocatalyst for the addition of a diketone to a nitro-olefin is described, and the results of the reverse docking of Rawal's catalyst to the geometry optimized transition state models of the uncatalyzed reaction for both the R and S-product enantiomers are presented. The results of this study indicate a preference for binding of the organocatalyst to the R-enantiomer transition state model with a predicted enantiomeric excess of 99%, which is consistent with the experimental results. A plausible geometric model of the transition state for the catalyzed reaction is also presented. The success of this study demonstrates the credibility of using reverse docking methods for the rational design of asymmetric organocatalysts. Part 2: The development of ChemSort: an educational game for organic chemistry. With the advent of the millennial learner, we need to rethink traditional classroom approaches to science learning in terms of goals, approaches, and assessments. Digital simulations and games hold much promise in support of this educational shift. Although the idea of using games for education is not a new one, well-designed computer-based "serious games" are only beginning to emerge as exceptional tools for helping learners understand concepts and processes. The use of computer games for learning college-level organic chemistry is still relatively unexplored and underrepresented within the realm of "serious gaming". In this section, ideas for games as a way for teaching and learning organic chemistry will be introduced and the development process of ChemSort, a web-based Flash game for learning college-level organic chemistry topics, will be outlined. ChemSort is a path-based game, in which the player, or in this case the learner, must match the chemical structures with their appropriate functional groups. At the end of this section a 4-level useable prototype of ChemSort will be unveiled.

Liquid Azide Salts

DTIC Science & Technology

2007-09-13

M.; Kroth, H.-J. Spectrochim. Acta, Part A 1995, 51A, 1075 . (31) Johnson, J. P.; MacLean, G. K.; Passmore, J.; White, P. S. Can. J. Chem. 1989, 67...were then processed using the SAINT software52,53 to give the hkl file corrected for Lp/decay. For the structure of 4, the absorption correction was...1244(9), 1226(5), 1177(4), 1093(7), 1075 (19), 1029(3), 984(16), 914(0+), 891(0+), 740(2), 657(1), 617(11), 455(7), 332(6), 303(6), 123(100), 102(84

Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data.

PubMed

Rohrer, Sebastian G; Baumann, Knut

2009-02-01

Refined nearest neighbor analysis was recently introduced for the analysis of virtual screening benchmark data sets. It constitutes a technique from the field of spatial statistics and provides a mathematical framework for the nonparametric analysis of mapped point patterns. Here, refined nearest neighbor analysis is used to design benchmark data sets for virtual screening based on PubChem bioactivity data. A workflow is devised that purges data sets of compounds active against pharmaceutically relevant targets from unselective hits. Topological optimization using experimental design strategies monitored by refined nearest neighbor analysis functions is applied to generate corresponding data sets of actives and decoys that are unbiased with regard to analogue bias and artificial enrichment. These data sets provide a tool for Maximum Unbiased Validation (MUV) of virtual screening methods. The data sets and a software package implementing the MUV design workflow are freely available at http://www.pharmchem.tu-bs.de/lehre/baumann/MUV.html.

Validating the Use of Concept-Mapping as a Diagnostic Assessment Tool in Organic Chemistry: Implications for Teaching

ERIC Educational Resources Information Center

Lopez, Enrique; Kim, Jennifer; Nandagopal, Kiruthiga; Cardin, Nate; Shavelson, Richard J.; Penn, John H.

2011-01-01

Science, Technology, Engineering, and Mathematics (STEM) education has become a key focus in the U.S. government's public education agenda. Many STEM degrees require the successful completion of undergraduate introductory organic chemistry (O-Chem), which is notorious for its difficulty and high attrition rate. Concept Maps (CM) have been used as…

Simple Model of a Photoacoustic System as a CR Circuit

ERIC Educational Resources Information Center

Fukuhara, Akiko; Kaneko, Fumitoshi; Ogawa, Naohisa

2012-01-01

We introduce the photoacoustic educational system (PAES), by which we can identify which gas causes the greenhouse effect in a classroom (Kaneko "et al" 2010 "J. Chem. Educ." 87 202-4). PAES is an experimental system in which a pulse of infrared (IR) is absorbed into gas as internal energy, an oscillation of pressure (sound) appears, and then we…

Software for aerospace education: A bibliography, 2nd edition

NASA Technical Reports Server (NTRS)

Vogt, Gregory L.; Roth, Susan Kies; Phelps, Malcom V.

1990-01-01

This is the second aerospace education software bibliography to be published by the NASA Educational Technology Branch in Washington, DC. Unlike many software bibliographies, this bibliography does not evaluate and grade software according to its quality and value to the classroom, nor does it make any endorsements or warrant scientific accuracy. Rather, it describes software, its subject, approach, and technical details. This bibliography is intended as a convenience to educators. The specific software included represents replies to more than 300 queries to software producers for aerospace education programs.

Characterization of Airborne Permethrin During the Manufacture of Army Combat Uniforms Using Pre-Treated Fabric

DTIC Science & Technology

2016-08-01

5 Extraction Apparatus. A.5.1 Accelerated Solvent Extractor (ASE) Dionex Corporation or equal A.5.1.1 Liquid Nitrogen Cylinder to Deliver High...Chromatograph equipped with ChemStation software, or equal A.6.1 Carrier Gas Cylinder , Appropriate Regulator Set at 80psi A.6.2 Hewlett-Packard...Capillary Column, 5% Phenyl Methyl Siloxane/30.0m x 250μm 0.25μm nominal, 325oC Max, or equal. A.6.3 Split Inlet Liner , Packed with Silanized Glass

A Neutron and X-ray Diffraction Study of Ca-Mg-Cu Metallic Glasses (Preprint)

DTIC Science & Technology

2011-07-01

A.L. Patterson, Z Kristallogr 90(1935)517. 29. A.K. Soper , J. Phys.: Condens. Matter 19(2007)335206. 30. P.G. Mikolaj and C.J. Pings, Phys. Chem...Liq. 1(1968)93. 31. P.J. Black and J.A. Cundall, Acta Cryst. 19(1965)807. 32. A.C. Hannon, Nucl. Instrum. Meth. A 551(2005)88. 33. A.K. Soper ...Gudrun software: http://www.isis.stfc.ac.uk/instruments/sandals/data- analysis/gudrun8864.html. 34. A.C. Hannon, W.S. Howells and A.K. Soper , IOP Conf

HEMCO v1.0: A Versatile, ESMF-Compliant Component for Calculating Emissions in Atmospheric Models

NASA Technical Reports Server (NTRS)

Keller, C. A.; Long, M. S.; Yantosca, R. M.; Da Silva, A. M.; Pawson, S.; Jacob, D. J.

2014-01-01

We describe the Harvard-NASA Emission Component version 1.0 (HEMCO), a stand-alone software component for computing emissions in global atmospheric models. HEMCO determines emissions from different sources, regions, and species on a user-defined grid and can combine, overlay, and update a set of data inventories and scale factors, as specified by the user through the HEMCO configuration file. New emission inventories at any spatial and temporal resolution are readily added to HEMCO and can be accessed by the user without any preprocessing of the data files or modification of the source code. Emissions that depend on dynamic source types and local environmental variables such as wind speed or surface temperature are calculated in separate HEMCO extensions. HEMCO is fully compliant with the Earth System Modeling Framework (ESMF) environment. It is highly portable and can be deployed in a new model environment with only few adjustments at the top-level interface. So far, we have implemented HEMCO in the NASA Goddard Earth Observing System (GEOS-5) Earth system model (ESM) and in the GEOS-Chem chemical transport model (CTM). By providing a widely applicable framework for specifying constituent emissions, HEMCO is designed to ease sensitivity studies and model comparisons, as well as inverse modeling in which emissions are adjusted iteratively. The HEMCO code, extensions, and the full set of emissions data files used in GEOS-Chem are available at http: //wiki.geos-chem.org/HEMCO.

ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files.

PubMed

Karthikeyan, Muthukumarasamy; Vyas, Renu

2016-01-01

Digital access to chemical journals resulted in a vast array of molecular information that is now available in the supplementary material files in PDF format. However, extracting this molecular information, generally from a PDF document format is a daunting task. Here we present an approach to harvest 3D molecular data from the supporting information of scientific research articles that are normally available from publisher's resources. In order to demonstrate the feasibility of extracting truly computable molecules from PDF file formats in a fast and efficient manner, we have developed a Java based application, namely ChemEngine. This program recognizes textual patterns from the supplementary data and generates standard molecular structure data (bond matrix, atomic coordinates) that can be subjected to a multitude of computational processes automatically. The methodology has been demonstrated via several case studies on different formats of coordinates data stored in supplementary information files, wherein ChemEngine selectively harvested the atomic coordinates and interpreted them as molecules with high accuracy. The reusability of extracted molecular coordinate data was demonstrated by computing Single Point Energies that were in close agreement with the original computed data provided with the articles. It is envisaged that the methodology will enable large scale conversion of molecular information from supplementary files available in the PDF format into a collection of ready- to- compute molecular data to create an automated workflow for advanced computational processes. Software along with source codes and instructions available at https://sourceforge.net/projects/chemengine/files/?source=navbar.Graphical abstract.

Community-Based Development of Standards for Geochemical and Geochronological Data

NASA Astrophysics Data System (ADS)

Lehnert, K. A.; Walker, D.; Vinay, S.; Djapic, B.; Ash, J.; Falk, B.

2007-12-01

The Geoinformatics for Geochemistry (GfG) Program (www.geoinfogeochem.org) and the EarthChem project (www.earthchem.org) aim to maximize the application of geochemical data in Geoscience research and education by building a new advanced data infrastructure for geochemistry that facilitates the compilation, communication, serving, and visualization of geochemical data and their integration with the broad Geoscience data set. Building this new data infrastructure poses substantial challenges that are primarily cultural in nature, and require broad community involvement in the development and implementation of standards for data reporting (e.g., metadata for analytical procedures, data quality, and analyzed samples), data publication, and data citation to achieve broad acceptance and use. Working closely with the science community, with professional societies, and with editors and publishers, recommendations for standards for the reporting of geochemical and geochronological data in publications and to data repositories have been established, which are now under consideration for adoption in journal and agency policies. The recommended standards are aligned with the GfG and EarthChem data models as well as the EarthChem XML schema for geochemical data. Through partnerships with other national and international data management efforts in geochemistry and in the broader marine and terrestrial geosciences, GfG and EarthChem seek to integrate their development of geochemical metadata standards, data format, and semantics with relevant existing and emerging standards and ensure compatibility and compliance.

Discrete Optimization in Chemical Space Reference Manual

DTIC Science & Technology

2012-10-01

ChemGroup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 346 6.3 vanilla -rings.inp...Examples: carbazoles.inp, and vanilla -rings.inp. 4.8.2 Constructor & Destructor Documentation 4.8.2.1 ChemGroup::ChemGroup () 4.8.2.2 ChemGroup::ChemGroup...also: carbazoles.inp and vanilla -rings.inp in the examples section. Read the connector. Read the connector. 4.9.2.6 ChemIdent::ChemIdent (istream & in

Finding Helpful Software Reviews.

ERIC Educational Resources Information Center

Kruse, Ted, Comp.

1987-01-01

Provides a list of evaluation services currently producing critical reviews of educational software. Includes information about The Apple K-12 Curriculum Software Reference, The Educational Software Preview, The Educational Software Selector, MicroSIFT, and Only The Best: The Discriminating Guide for Preschool-Grade 12. (TW)

The NH3Cl+ Cation

DTIC Science & Technology

2004-05-21

Chem. 1966, 5, 1791; (c) H. W. Roesky, O. Glemser, D. Bormann, Chem. Ber. 1966, 99, 1589; (d) A. V. Pankratov , N. I. Savenkova, Russ. J. Inorg. Chem...J. Am. Chem. Soc. 1991 , 113, 3795. [6] (a) J. K. Ruff, J. Am. Chem. Soc. 1965, 87, 1140; J. K. Ruff, Inorg. Chem. 1966, 5, 1791; (c) A. R. Young, D...unlimited 9 [12] (a) M. Brumm, G. Frenking, W. Koch, Chem. Phys. Lett. 1991 , 182, 310; (b) M. Brumm, G. Frenking, J. Breidung, W. Thiel, Chem. Phys

Intergrating in Vitro and In Silico Approaches to Assess Inter-individual Toxicokinetic Variability

EPA Science Inventory

This educational talk provided an introduction to what is currently known to contribute to differences in how various populations and life stages metabolize chemicals to which they are exposed. These differences will impact how different populations may be affected following chem...

Software Development as Music Education Research

ERIC Educational Resources Information Center

Brown, Andrew R.

2007-01-01

This paper discusses how software development can be used as a method for music education research. It explains how software development can externalize ideas, stimulate action and reflection, and provide evidence to support the educative value of new software-based experiences. Parallels between the interactive software development process and…

Designing Educational Software for Tomorrow.

ERIC Educational Resources Information Center

Harvey, Wayne

Designed to address the management and use of computer software in education and training, this paper explores both good and poor software design, calling for improvements in the quality of educational software by attending to design considerations that are based on general principles of learning rather than specific educational objectives. This…

Elemental Chem Lab

ERIC Educational Resources Information Center

Franco Mariscal, Antonio Joaquin

2008-01-01

This educative material uses the symbols of 45 elements to spell the names of 32 types of laboratory equipment usually found in chemical labs. This teaching material has been divided into three puzzles according to the type of the laboratory equipment: (i) glassware as reaction vessels or containers; (ii) glassware for measuring, addition or…

Comment on "Analysis of Citric Acid in Beverages: Use of an Indicator Displacement Assay"

ERIC Educational Resources Information Center

Konski, Krzysiek; Saw, Jessica; Torriero, Angel A. J.

2017-01-01

This letter comments on the paper "Analysis of Citric Acid in Beverages: Use of an Indicator Displacement Assay" ["J. Chem. Educ." 2010, 87 (8), 832-835 (EJ918557)]. Discrepancies in figures and host:indicator complex behavior are discussed and an alternative experimental protocol presented.

The Synthesis of Copper(II) Carboxylates Revisited

ERIC Educational Resources Information Center

Kushner, Kevin; Spangler, Robert E.; Salazar, Ralph A., Jr.; Lagowski, J. J.

2006-01-01

An electrochemical synthesis of copper(II) carboxylates has been developed and used in the general chemistry laboratory course for chemistry majors. This synthesis, using nonaqueous solutions, supplements the strategy of providing experiences in synthetic chemistry described by Yoder et al. ("J. Chem. Educ." 1995, 72, 267). (Contains 1 table.)

Would Boys and Girls Benefit from Gender-Specific Educational Software?

ERIC Educational Resources Information Center

Luik, Piret

2011-01-01

Most boys and girls interact differently with educational software and have different preferences for the design of educational software. The question is whether the usage of educational software has the same consequences for both genders. This paper investigates the characteristics of drill-and-practice programmes or drills that are efficient for…

The Relevance of Software Development Education for Students

ERIC Educational Resources Information Center

Liebenberg, Janet; Huisman, Magda; Mentz, Elsa

2015-01-01

Despite a widely-acknowledged shortage of software developers, and reports of a gap between industry needs and software education, the possible gap between students' needs and software development education has not been explored in detail. In their university education, students want to take courses and carry out projects that clearly relate to…

Detailed analysis of complex single molecule FRET data with the software MASH

NASA Astrophysics Data System (ADS)

Hadzic, Mélodie C. A. S.; Kowerko, Danny; Börner, Richard; Zelger-Paulus, Susann; Sigel, Roland K. O.

2016-04-01

The processing and analysis of surface-immobilized single molecule FRET (Förster resonance energy transfer) data follows systematic steps (e.g. single molecule localization, clearance of different sources of noise, selection of the conformational and kinetic model, etc.) that require a solid knowledge in optics, photophysics, signal processing and statistics. The present proceeding aims at standardizing and facilitating procedures for single molecule detection by guiding the reader through an optimization protocol for a particular experimental data set. Relevant features were determined from single molecule movies (SMM) imaging Cy3- and Cy5-labeled Sc.ai5γ group II intron molecules synthetically recreated, to test the performances of four different detection algorithms. Up to 120 different parameterizations per method were routinely evaluated to finally establish an optimum detection procedure. The present protocol is adaptable to any movie displaying surface-immobilized molecules, and can be easily reproduced with our home-written software MASH (multifunctional analysis software for heterogeneous data) and script routines (both available in the download section of www.chem.uzh.ch/rna).

Chemsheet as a Simulation Platform for Pyrometallurgical Processes

NASA Astrophysics Data System (ADS)

Penttilä, Karri; Salminen, Justin; Tripathi, Nagendra; Koukkari, Pertti

ChemSheet is a thermodynamic multi-phase multi-component simulation software, which is used as an Add-in in Microsoft Excel. In ChemSheet, the unique Constrained Gibbs free energy method can be used to include dynamic constraints and reaction rates of kinetically slow reactions, yet retaining full consistency of the multiphase thermodynamic model. With appropriate data, ChemSheet models can be used to simulate reactors and processes in all fields of thermochemistry. The presentation will cover off-line modeling of Cu-flash smelters and advanced thermochemical simulation coupled with on-line process control of Cu-Ni smelting. The presentation will describe an off-line model of Cu-smelter based on critically assessed properties of the Al-Ca-Cu-Fe-O-S-Si -system (slag, matte and liquid metal) by using the quasichemical model. A four-stage reactor model (shaft, settler, uptake and bath) is used for optimizing process parameters and feed particle distribution. As a second example, an advanced thermochemical model of a Ni-Cu sulphide smelting plant will be given. The on-line model covers the operation of treating Ni-Cu-S concentrate via roasters, electric furnace and converters, producing a high grade Bessemer matte product for further refining. The model integrates the thermochemistry of the roasters and electric furnace, and predicts important process parameters such as degree of sulphur elimination in the fluid-bed roasters, matte grade, iron metallization, slag losses and the iron to silica ratio in the electric furnace slag. Both models can be used to assist process engineers and operators in calculating the addition rates of coke, flux and air for different feed scenarios.

Prophylactic chemotherapy for hydatidiform mole to prevent gestational trophoblastic neoplasia.

PubMed

Wang, Qiuyi; Fu, Jing; Hu, Lina; Fang, Fang; Xie, Lingxia; Chen, Hengxi; He, Fan; Wu, Taixiang; Lawrie, Theresa A

2017-09-11

This is an update of the original Cochrane Review published in Cochrane Library, Issue 10, 2012.Hydatidiform mole (HM), also called a molar pregnancy, is characterised by an overgrowth of foetal chorionic tissue within the uterus. HMs may be partial (PM) or complete (CM) depending on their gross appearance, histopathology and karyotype. PMs usually have a triploid karyotype, derived from maternal and paternal origins, whereas CMs are diploid and have paternal origins only. Most women with HM can be cured by evacuation of retained products of conception (ERPC) and their fertility preserved. However, in some women the growth persists and develops into gestational trophoblastic neoplasia (GTN), a malignant form of the disease that requires treatment with chemotherapy. CMs have a higher rate of malignant transformation than PMs. It may be possible to reduce the risk of GTN in women with HM by administering prophylactic chemotherapy (P-Chem). However, P-Chem given before or after evacuation of HM to prevent malignant sequelae remains controversial, as the risks and benefits of this practice are unclear. To evaluate the effectiveness and safety of P-Chem to prevent GTN in women with a molar pregnancy. To investigate whether any subgroup of women with HM may benefit more from P-Chem than others. For the original review we performed electronic searches in the Cochrane Gynaecological Cancer Specialised Register, the Cochrane Central Register of Controlled Trials (CENTRAL, Issue 2, 2012), MEDLINE (1946 to February week 4, 2012) and Embase (1980 to 2012, week 9). We developed the search strategy using free text and MeSH. For this update we searched the Cochrane Central Register of Controlled Trials (CENTRAL, Issue 5, 2017), MEDLINE (February 2012 to June week 1, 2017) and Embase (February 2012 to 2017, week 23). We also handsearched reference lists of relevant literature to identify additional studies and searched trial registries. We included randomised controlled trials (RCTs) of P-Chem for HM. Two review authors independently assessed studies for inclusion in the review and extracted data using a specifically designed data collection form. Meta-analyses were performed by pooling data from individual trials using Review Manager 5 (RevMan 5) software in line with standard methodological procedures expected by Cochrane methodology. The searches identified 161 records; after de-duplication and title and abstract screening 90 full-text articles were retrieved. From these we included three RCTs with a combined total of 613 participants. One study compared prophylactic dactinomycin to no prophylaxis (60 participants); the other two studies compared prophylactic methotrexate to no prophylaxis (420 and 133 participants). All participants were diagnosed with CMs. We considered the latter two studies to be of poor methodological quality.P-Chem reduced the risk of GTN occurring in women following a CM (3 studies, 550 participants; risk ratio (RR) 0.37, 95% confidence interval (CI) 0.24 to 0.57; I² = 0%; P < 0.00001; low-quality evidence). However, owing to the poor quality (high risk of bias) of two of the included studies, we performed sensitivity analyses excluding these two studies. This left only one small study of high-risk women to contribute data for this primary outcome (59 participants; RR 0.28, 95% CI 0.10 to 0.73; P = 0.01); therefore we consider this evidence to be of low quality.The time to diagnosis was longer in the P-Chem group than the control group (2 studies, 33 participants; mean difference (MD) 28.72, 95% CI 13.19 to 44.24; P = 0.0003; low-quality evidence); and the P-Chem group required more courses to cure subsequent GTN (1 poor-quality study, 14 participants; MD 1.10, 95% CI 0.52 to 1.68; P = 0.0002; very low quality evidence).There were insufficient data to perform meta-analyses for toxicity, overall survival, drug resistance and reproductive outcomes. P-Chem may reduce the risk of progression to GTN in women with CMs who are at a high risk of malignant transformation; however, current evidence in favour of P-Chem is limited by the poor methodological quality and small size of the included studies. As P-Chem may increase drug resistance, delays treatment of GTN and may expose women toxic side effects, this practice cannot currently be recommended.

Educational Software Acquisition for Microcomputers.

ERIC Educational Resources Information Center

Erikson, Warren; Turban, Efraim

1985-01-01

Examination of issues involved in acquiring appropriate microcomputer software for higher education focuses on the following points: developing your own software; finding commercially available software; using published evaluations; pre-purchase testing; customizing and adapting commercial software; post-purchase testing; and software use. A…

Biophenols: Enzymes (β-secretase, Cholinesterases, histone deacetylase and tyrosinase) inhibitors from olive (Olea europaea L.).

PubMed

Omar, Syed Haris; Scott, Christopher J; Hamlin, Adam S; Obied, Hassan K

2018-07-01

The focus of this study was on inhibition of enzymes involved in the pathogenesis Alzheimer's disease (AD) including prime amyloid beta (Aβ) producing enzyme (β-secretase: BACE-1) and disease progression enzymes including acetylcholinesterase (AChE), butyrylcholinesterase (BChE), histone deacetylase (HDAC), and tyrosinase along with the catecholamine L-DOPA, by using olive biophenols. Here we report the strongest inhibition of BACE-1 from rutin (IC 50 : 3.8 nM) followed by verbascoside (IC 50 : 6.3 nM) and olive fruit extract (IC 50 : 18 ng), respectively. Olive biophenol, quercetin exhibited strongest enzyme inhibitory activity against tyrosinase (IC 50 : 10.73 μM), BChE (IC 50 : 19.08 μM), AChE (IC 50 : 55.44 μM), and HDAC (IC 50 : 105.1 μM) enzymes. Furthermore, olive biophenol verbascoside (IC 50 : 188.6 μM), and hydroxytyrosol extreme extract (IC 50 : 66.22 μg) were showed the highest levels of inhibition against the HDAC enzyme. Neuroprotective capacity against levodopa-induced toxicity in neuroblastoma (SH-SY5Y) cells of olive biophenols were assessed, where rutin indicated the highest neuroprotection (74%), followed by caffeic acid (73%), and extract hydroxytyrosol extreme (97%), respectively. To the best of our knowledge, this is the first in vitro report on the enzymes inhibitory activity of olive biophenols. Taken together, our in vitro results data suggest that olive biophenols could be a promising natural inhibitor, which may reduce the enzyme-induced toxicity associated with the oxidative stress involved in the progression of AD. Acetylthiocholine iodide (PubChem CID: 74629); S-Butyrylthiocholine chloride (PubChem CID: 3015121); Caffeic acid (PubChem CID: 689043); Dimethyl sulfoxide (DMSO) (PubChem: 679); L-3,4-Dihydroxyphenylalanine (L-DOPA) (PubChem CID: 6047); 5,5'-Dithiobis (2-nitrobenzoic acid) (DTNB) (PubChem CID: 6254); Epigallocatechin gallate (EGCG) (PubChem CID: 65064); Ethylenediamine tetraacetic acid (EDTA) (PubChem CID: 6049); Galantamine hydrobromide (PubChem CID: 121587); l-Glutamine (PubChem CID: 5961); Hydroxytyrosol (PubChem CID: 82755); Kojic acid (PubChem CID: 3840); Luteolin (PubChem CID: 5280445); Oleuropein (PubChem CID: 5281544); Penicillin-streptomycin (PubChem CID: 131715954); Quercetin (PubChem CID: 5280343); Rutin (PubChem CID: 5280805); Tris-HCl buffer (PubChem: 93573); Trypan blue (PubChem: 9562061). Copyright © 2018 Elsevier B.V. All rights reserved.

The 1989 Educational Software Preview Guide.

ERIC Educational Resources Information Center

Educational Software Evaluation Consortium, Menlo Park, CA.

Developed to help educators locate microcomputer software programs they may want to preview for students in grades K-12, this guide lists commercially available instructional software programs that have been favorably reviewed by members of the Educational Software Evaluation Consortium. Programs are arranged alphabetically by title within…

Responding to Students' Learning Preferences in Chemistry

ERIC Educational Resources Information Center

Lewthwaite, Brian; Wiebe, Rick

2014-01-01

This paper reports on a teacher's and his students' responsiveness to a new tetrahedral-oriented (Mahaffy in "J Chem Educ" 83(1):49-55, 2006) curriculum requiring more discursive classroom practices in the teaching of chemistry. In this instrumental case study, we identify the intentions of this learner-centered curriculum and…

The 1990-91 Educational Software Preview Guide.

ERIC Educational Resources Information Center

Best, Anita, Ed.; And Others

Developed to help educators locate microcomputer software programs they may want to preview for students in grades K-12, this guide lists commercially available microcomputer software programs that have been favorably reviewed by members of the Educational Software Evaluation Consortium. Programs are arranged alphabetically by title within…

Virtual Visualisation Laboratory for Science and Mathematics Content (Vlab-SMC) with Special Reference to Teaching and Learning of Chemistry

NASA Astrophysics Data System (ADS)

Badioze Zaman, Halimah; Bakar, Norashiken; Ahmad, Azlina; Sulaiman, Riza; Arshad, Haslina; Mohd. Yatim, Nor Faezah

Research on the teaching of science and mathematics in schools and universities have shown that available teaching models are not effective in instilling the understanding of scientific and mathematics concepts, and the right scientific and mathematics skills required for learners to become good future scientists (mathematicians included). The extensive development of new technologies has a marked influence on education, by facilitating the design of new learning and teaching materials, that can improve the attitude of learners towards Science and Mathematics and the plausibility of advanced interactive, personalised learning process. The usefulness of the computer in Science and Mathematics education; as an interactive communication medium that permits access to all types of information (texts, images, different types of data such as sound, graphics and perhaps haptics like smell and touch); as an instrument for problem solving through simulations of scientific and mathematics phenomenon and experiments; as well as measuring and monitoring scientific laboratory experiments. This paper will highlight on the design and development of the virtual Visualisation Laboratory for Science & Mathematics Content (VLab-SMC) based on the Cognitivist- Constructivist-Contextual development life cycle model as well as the Instructional Design (ID) model, in order to achieve its objectives in teaching and learning. However, this paper with only highlight one of the virtual labs within VLab-SMC that is, the Virtual Lab for teaching Chemistry (VLab- Chem). The development life cycle involves the educational media to be used, measurement of content, and the authoring and programming involved; whilst the ID model involves the application of the cognitivist, constructivist and contextual theories in the modeling of the modules of VLab-SMC generally and Vlab-Chem specifically, using concepts such as 'learning by doing', contextual learning, experimental simulations 3D and real-time animations to create a virtual laboratory based on a real laboratory. Initial preliminary study shows positive indicators of VLab-Chem for the teaching and learning of Chemistry on the topic of 'Salts and Acids'.

Selecting and Buying Educational Software.

ERIC Educational Resources Information Center

Ahl, David H.

1983-01-01

Guidelines for selecting/buying educational software are discussed under the following headings: educational soundness; appropriateness; challenge and progress; motivation and reward; correctness; compatibility with systems; instructions and handlings. Includes several sources of software reviews. (JN)

A Coupled Fluid-Structure Interaction Analysis of Solid Rocket Motor with Flexible Inhibitors

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff

2014-01-01

A capability to couple NASA production CFD code, Loci/CHEM, with CFDRC's structural finite element code, CoBi, has been developed. This paper summarizes the efforts in applying the installed coupling software to demonstrate/investigate fluid-structure interaction (FSI) between pressure wave and flexible inhibitor inside reusable solid rocket motor (RSRM). First a unified governing equation for both fluid and structure is presented, then an Eulerian-Lagrangian framework is described to satisfy the interfacial continuity requirements. The features of fluid solver, Loci/CHEM and structural solver, CoBi, are discussed before the coupling methodology of the solvers is described. The simulation uses production level CFD LES turbulence model with a grid resolution of 80 million cells. The flexible inhibitor is modeled with full 3D shell elements. Verifications against analytical solutions of structural model under steady uniform pressure condition and under dynamic condition of modal analysis show excellent agreements in terms of displacement distribution and eigen modal frequencies. The preliminary coupled result shows that due to acoustic coupling, the dynamics of one of the more flexible inhibitors shift from its first modal frequency to the first acoustic frequency of the solid rocket motor.

Is Multitask Deep Learning Practical for Pharma?

PubMed

Ramsundar, Bharath; Liu, Bowen; Wu, Zhenqin; Verras, Andreas; Tudor, Matthew; Sheridan, Robert P; Pande, Vijay

2017-08-28

Multitask deep learning has emerged as a powerful tool for computational drug discovery. However, despite a number of preliminary studies, multitask deep networks have yet to be widely deployed in the pharmaceutical and biotech industries. This lack of acceptance stems from both software difficulties and lack of understanding of the robustness of multitask deep networks. Our work aims to resolve both of these barriers to adoption. We introduce a high-quality open-source implementation of multitask deep networks as part of the DeepChem open-source platform. Our implementation enables simple python scripts to construct, fit, and evaluate sophisticated deep models. We use our implementation to analyze the performance of multitask deep networks and related deep models on four collections of pharmaceutical data (three of which have not previously been analyzed in the literature). We split these data sets into train/valid/test using time and neighbor splits to test multitask deep learning performance under challenging conditions. Our results demonstrate that multitask deep networks are surprisingly robust and can offer strong improvement over random forests. Our analysis and open-source implementation in DeepChem provide an argument that multitask deep networks are ready for widespread use in commercial drug discovery.

The Role of Data Analysis Software in Graduate Programs in Education and Post-Graduate Research

ERIC Educational Resources Information Center

Harwell, Michael

2018-01-01

The importance of data analysis software in graduate programs in education and post-graduate educational research is self-evident. However the role of this software in facilitating supererogated statistical practice versus "cookbookery" is unclear. The need to rigorously document the role of data analysis software in students' graduate…

Bytes and Bias: Eliminating Cultural Stereotypes from Educational Software.

ERIC Educational Resources Information Center

Miller-Lachmann, Lyn

1994-01-01

Presents a 10-point checklist for choosing children's educational software that is free of cultural bias. Each point is illustrated with examples drawn from currently available software. A sidebar lists 25 educational software programs in the areas of social studies, ecology, math and logic, and language arts from which examples were drawn. (three…

Effects on Student Achievement in General Chemistry Following Participation in an Online Preparatory Course. ChemPrep, a Voluntary, Self-Paced, Online Introduction to Chemistry

NASA Astrophysics Data System (ADS)

Botch, Beatrice; Day, Roberta; Vining, William; Stewart, Barbara; Rath, Kenneth; Peterfreund, Alan; Hart, David

2007-03-01

ChemPrep was developed to be a stand-alone preparatory short-course to help students succeed in general chemistry. It is Web-based and delivered using the OWL system. Students reported that the ChemPrep materials (short information pages, parameterized questions with detailed feedback, tutorials, and answers to questions through the OWL message system) permitted them to work independently without the need for textbook or lecture. On average, students who completed ChemPrep had higher grades in the subsequent GenChem, Nursing, and Honors chemistry courses, with a greater percentage achieving a grade of C- or higher. Participation in ChemPrep was voluntary, and more women than men responded. Students in the Honors course enrolled in ChemPrep in higher percentages than students in GenChem and Nursing. SAT and departmental math placement exam scores were used as proxy measures of prior achievement and ability. Based on these, Honors chemistry ChemPrep users were on par with their peers but performed better in the course than non-users. In GenChem and Nursing chemistry courses, ChemPrep helped students of high prior achievement and ability perform better than their achievement scores would predict. Weaker or less motivated students did not respond to the voluntary offerings of ChemPrep in the same numbers as stronger or more motivated students, and we are seeking alternate ways to reach this population.

Building Software Development Capacity to Advance the State of Educational Technology

ERIC Educational Resources Information Center

Luterbach, Kenneth J.

2013-01-01

Educational technologists may advance the state of the field by increasing capacity to develop software tools and instructional applications. Presently, few academic programs in educational technology require even a single computer programming course. Further, the educational technologists who develop software generally work independently or in…

Getting the Most out of PubChem for Virtual Screening

PubMed Central

Kim, Sunghwan

2016-01-01

Introduction With the emergence of the “big data” era, the biomedical research community has great interest in exploiting publicly available chemical information for drug discovery. PubChem is an example of public databases that provide a large amount of chemical information free of charge. Areas covered This article provides an overview of how PubChem’s data, tools, and services can be used for virtual screening and reviews recent publications that discuss important aspects of exploiting PubChem for drug discovery. Expert opinion PubChem offers comprehensive chemical information useful for drug discovery. It also provides multiple programmatic access routes, which are essential to build automated virtual screening pipelines that exploit PubChem data. In addition, PubChemRDF allows users to download PubChem data and load them into a local computing facility, facilitating data integration between PubChem and other resources. PubChem resources have been used in many studies for developing bioactivity and toxicity prediction models, discovering polypharmacologic (multi-target) ligands, and identifying new macromolecule targets of compounds (for drug-repurposing or off-target side effect prediction). These studies demonstrate the usefulness of PubChem as a key resource for computer-aided drug discovery and related area. PMID:27454129

Examining Pre-Service Teachers' Use of Atomic Models in Explaining Subsequent Ionisation Energy Values

ERIC Educational Resources Information Center

Wheeldon, Ruth

2012-01-01

Chemistry students' explanations of ionisation energy phenomena often involve a number of non-scientific or inappropriate ideas being used to form causality arguments. Research has attributed this to many science teachers using these ideas themselves (Tan and Taber, in "J Chem Educ" 86(5):623-629, 2009). This research extends this work by…

Surfactant-Induced Osazone Formation at Room Temperature

NASA Astrophysics Data System (ADS)

Nagajyothi, K.; Raghavan, P. S.; Gopalan, R.

2001-06-01

Literature Cited

1. Attwood, D.; Florence, A. T. Surfactant Systems: Their Chemistry, Pharmacy, and Biology; Chapman and Hall: London, 1983.
2. Fendler, J. H.; Fendler, E. H. Catalysis in Micellar and Macromolecular Systems; Academic: New York, 1977.
3. Ponraj, D. S.; Venkataraman, R.; Raghavan, P. S. J. Chem. Educ. 1990, 67, 621.

ConfChem Conference on Select 2016 BCCE Presentations: Twentieth Year of the OLCC

ERIC Educational Resources Information Center

Belford, Robert E.

2017-01-01

The ACS CHED Committee on Computers in Chemical Education (CCCE) ran the first intercollegiate OnLine Chemistry Course (OLCC) on Environmental and Industrial Chemistry in 1996, and is offering the seventh OLCC on Cheminformatics and Public Compound Databases: An Introduction to Big Data in Chemistry in 2017. This Communication summarizes the past,…

Reflections Catalyzed by an Assault on a Favorite Principle

ERIC Educational Resources Information Center

Schultz, Emeric

2010-01-01

This commentary disagrees with a recent submission (Cheung, D. "J. Chem. Educ. 2009, 86," 514-518) questioning the value of the Le Chtelier principle (LCP). Cheung points out that the LCP fails to predict the proper change in a small set of chemical equilibria. This commentary argues that the LCP has great qualitative utility in correctly…

Online Periodic Table: A Cautionary Note

ERIC Educational Resources Information Center

Izci, Kemal; Barrow, Lloyd H.; Thornhill, Erica

2013-01-01

The purpose of this study was (a) to evaluate ten online periodic table sources for their accuracy and (b) to compare the types of information and links provided to users. Limited studies have been reported on online periodic table (Diener and Moore 2011; Slocum and Moore in "J Chem Educ" 86(10):1167, 2009). Chemistry students'…

Picture Chem: Playing a Game to Identify Laboratory Equipment Items and Describe Their Use

ERIC Educational Resources Information Center

Kavak, Nusret; Yamak, Havva

2016-01-01

Laboratory activities are an important means of instruction in science; as such, they have been used in chemistry education since the 1880s. Many learning objectives can be achieved through the use of laboratory activities undertaken by chemistry students. In student-centered laboratory activities, students should know how to use an apparatus in…

Especially for High School Teachers

NASA Astrophysics Data System (ADS)

Howell, J. Emory

2001-05-01

Literature Cited

1. National Science Education Standards; National Academy Press: Washington, DC, 1996; http://www. nap.edu/readingroom/books/nses/.
2. Principles and Standards for School Mathematics; National Council of Teachers of Mathematics: Washington, DC, 2000; http://standards.nctm.org/.

The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Science Objectives and Mast Unit Description

USGS Publications Warehouse

Maurice, S.; Wiens, R.C.; Saccoccio, M.; Barraclough, B.; Gasnault, O.; Forni, O.; Mangold, N.; Baratoux, D.; Bender, S.; Berger, G.; Bernardin, J.; Berthé, M.; Bridges, N.; Blaney, D.; Bouyé, M.; Caïs, P.; Clark, B.; Clegg, S.; Cousin, A.; Cremers, D.; Cros, A.; DeFlores, L.; Derycke, C.; Dingler, B.; Dromart, G.; Dubois, B.; Dupieux, M.; Durand, E.; d'Uston, L.; Fabre, C.; Faure, B.; Gaboriaud, A.; Gharsa, T.; Herkenhoff, K.; Kan, E.; Kirkland, L.; Kouach, D.; Lacour, J.-L.; Langevin, Y.; Lasue, J.; Le Mouélic, S.; Lescure, M.; Lewin, E.; Limonadi, D.; Manhès, G.; Mauchien, P.; McKay, C.; Meslin, P.-Y.; Michel, Y.; Miller, E.; Newsom, Horton E.; Orttner, G.; Paillet, A.; Parès, L.; Parot, Y.; Pérez, R.; Pinet, P.; Poitrasson, F.; Quertier, B.; Sallé, B.; Sotin, Christophe; Sautter, V.; Séran, H.; Simmonds, J.J.; Sirven, J.-B.; Stiglich, R.; Striebig, N.; Thocaven, J.-J.; Toplis, M.J.; Vaniman, D.

2012-01-01

ChemCam is a remote sensing instrument suite on board the "Curiosity" rover (NASA) that uses Laser-Induced Breakdown Spectroscopy (LIBS) to provide the elemental composition of soils and rocks at the surface of Mars from a distance of 1.3 to 7 m, and a telescopic imager to return high resolution context and micro-images at distances greater than 1.16 m. We describe five analytical capabilities: rock classification, quantitative composition, depth profiling, context imaging, and passive spectroscopy. They serve as a toolbox to address most of the science questions at Gale crater. ChemCam consists of a Mast-Unit (laser, telescope, camera, and electronics) and a Body-Unit (spectrometers, digital processing unit, and optical demultiplexer), which are connected by an optical fiber and an electrical interface. We then report on the development, integration, and testing of the Mast-Unit, and summarize some key characteristics of ChemCam. This confirmed that nominal or better than nominal performances were achieved for critical parameters, in particular power density (>1 GW/cm2). The analysis spot diameter varies from 350 μm at 2 m to 550 μm at 7 m distance. For remote imaging, the camera field of view is 20 mrad for 1024×1024 pixels. Field tests demonstrated that the resolution (˜90 μrad) made it possible to identify laser shots on a wide variety of images. This is sufficient for visualizing laser shot pits and textures of rocks and soils. An auto-exposure capability optimizes the dynamical range of the images. Dedicated hardware and software focus the telescope, with precision that is appropriate for the LIBS and imaging depths-of-field. The light emitted by the plasma is collected and sent to the Body-Unit via a 6 m optical fiber. The companion to this paper (Wiens et al. this issue) reports on the development of the Body-Unit, on the analysis of the emitted light, and on the good match between instrument performance and science specifications.

Educational Software: A Developer's Perspective.

ERIC Educational Resources Information Center

Armstrong, Timothy C.; Loane, Russell F.

1994-01-01

Examines the current status and short-term future of computer software development in higher education. Topics discussed include educational advantages of software; current program development techniques, including object oriented programming; and market trends, including IBM versus Macintosh and multimedia programs. (LRW)

A New Direct Coupled Regional-scale Meteorology and Chemistry Model

NASA Astrophysics Data System (ADS)

Li, J.; Hsu, S.; Liu, T.; Chiang, C.; Chang, J.

2007-12-01

WRF/Chem was first developed in the US and generously made available to the international research community a short time ago. Starting from this, many groups have contributed new components and subroutines to this model. Based on WRF/Chem, a new online integrated model system named WRF/ChemT was established in Taiwan. It is significantly different from WRF/Chem in the following important aspects. For an online model, all chemical species emission must be direct coupled to WRF meteorology. All publicly available versions of WRF/Chem do not have this fundamental coupling. For these WRF/Chem models all emission data must first be preprocessed by SMOKE or other emission models driven by MM5 or WRF meteorologies in offline manner. WRF/ChemT has a self-consistent online emission process. We replaced the old emission driver with NCU driver, the plume rise of point sources and biogenic VOCs emission are calculated online. So that meteorology model, emission model and chemistry transport model are coupled directly in WRF/ChemT. Cloud impact on actinic flux should be consistent with WRF cloud-aerosol submodel used, not just moisture parameterization. Photolysis rates in WRF/ChemT are self consistent in every sub modules. New dry deposition routines were developed including addition of a vertical mixing scheme named the Asymmetrical Convective Model (ACM) which is used in CMAQ. The advantage of using ACM submodel had been demonstrated in earlier studies. Computational inefficiency has been a lingering problem for WRF/Chem. We have worked on this aspect of WRF/Chem development and by using a new chemical solver and also reorganizing the operator splitting computational algorithm we have made significant computational speed gain. WRF/chemT is about a factor of 4 faster in the chemistry solver and a factor of 2 faster in chemical species transport. When added together it is about a factor of 2 faster than WRF/Chem(version 2.1.2), i. e. gas-phase chemistry and meteorology are now equally fast. WRF/ChemT was evaluated and applied in regional air quality research in Taiwan. The comparison with WRF/Chem and selected current applications will be discussed in this report.

Responding to Students' Learning Preferences in Chemistry

NASA Astrophysics Data System (ADS)

Lewthwaite, Brian; Wiebe, Rick

2014-04-01

This paper reports on a teacher's and his students' responsiveness to a new tetrahedral-oriented (Mahaffy in J Chem Educ 83(1):49-55, 2006) curriculum requiring more discursive classroom practices in the teaching of chemistry. In this instrumental case study, we identify the intentions of this learner-centered curriculum and a teacher's development in response to this curriculum. We also explore the tensions this teacher experiences as students subsequently respond to his adjusted teaching. We use a Chemistry Teacher Inventory (Lewthwaite and Wiebe in Res Sci Educ 40(11):667-689, 2011; Lewthwaite and Wiebe in Can J Math Sci Technol Educ 12(1):36-61, 2012; Lewthwaite in Chem Educ Res Pract. doi:10.1039/C3RP00122A, 2014) to assist the teacher in monitoring how he teaches and how he would like to improve his teaching. We also use a student form of the instrument, the Chemistry Classroom Inventory and Classroom Observation Protocol (Lewthwaite and Wiebe 2011) to verify the teacher's teaching and perception of student preferences for his teaching especially in terms of the discursive processes the curriculum encourages. By so doing, the teacher is able to use both sets of data as a foundation for critical reflection and work towards resolution of the incongruence in data arising from students' preferred learning orientations and his teaching aspirations. Implications of this study in regards to the authority of students' voice in triggering teachers' pedagogical change and the adjustments in `teachering' and `studenting' required by such curricula are considered.

The Perception of Educational Software Development Self-Efficacy among Undergraduate CEIT Teacher Candidates

ERIC Educational Resources Information Center

Uzun, Adem; Ozkilic, Ruchan; Senturk, Aysan

2013-01-01

The objective of this study was to analyze self-efficacy perceptions for education software development of teacher candidates studying at Department of Computer Education and Instructional Technologies, with respect to a range of variables. The Educational Software Development Self-Efficacy Perception Scale was used as data collection tool. Sixty…

Software engineering as an engineering discipline

NASA Technical Reports Server (NTRS)

Gibbs, Norman

1988-01-01

The goals of the Software Engineering Institute's Education Program are as follows: to increase the number of highly qualified software engineers--new software engineers and existing practitioners; and to be the leading center of expertise for software engineering education and training. A discussion of these goals is presented in vugraph form.

Educational Software--New Guidelines for Development.

ERIC Educational Resources Information Center

Gold, Patricia Cohen

1984-01-01

Discusses standards developed by the Educational Computer Service of the National Education Association that incorporate technical, educational, and documentation components to guide authors in the development of quality educational software. (Author/MBR)

Algorithms and software for U-Pb geochronology by LA-ICPMS

NASA Astrophysics Data System (ADS)

McLean, Noah M.; Bowring, James F.; Gehrels, George

2016-07-01

The past 15 years have produced numerous innovations in geochronology, including experimental methods, instrumentation, and software that are revolutionizing the acquisition and application of geochronological data. For example, exciting advances are being driven by Laser-Ablation ICP Mass Spectrometry (LA-ICPMS), which allows for rapid determination of U-Th-Pb ages with 10s of micrometer-scale spatial resolution. This method has become the most commonly applied tool for dating zircons, constraining a host of geological problems. The LA-ICPMS community is now faced with archiving these data with associated analytical results and, more importantly, ensuring that data meet the highest standards for precision and accuracy and that interlaboratory biases are minimized. However, there is little consensus with regard to analytical strategies and data reduction protocols for LA-ICPMS geochronology. The result is systematic interlaboratory bias and both underestimation and overestimation of uncertainties on calculated dates that, in turn, decrease the value of data in repositories such as EarthChem, which archives data and analytical results from participating laboratories. We present free open-source software that implements new algorithms for evaluating and resolving many of these discrepancies. This solution is the result of a collaborative effort to extend the U-Pb_Redux software for the ID-TIMS community to the LA-ICPMS community. Now named ET_Redux, our new software automates the analytical and scientific workflows of data acquisition, statistical filtering, data analysis and interpretation, publication, community-based archiving, and the compilation and comparison of data from different laboratories to support collaborative science.

Two New Tools for Glycopeptide Analysis Researchers: A Glycopeptide Decoy Generator and a Large Data Set of Assigned CID Spectra of Glycopeptides.

PubMed

Lakbub, Jude C; Su, Xiaomeng; Zhu, Zhikai; Patabandige, Milani W; Hua, David; Go, Eden P; Desaire, Heather

2017-08-04

The glycopeptide analysis field is tightly constrained by a lack of effective tools that translate mass spectrometry data into meaningful chemical information, and perhaps the most challenging aspect of building effective glycopeptide analysis software is designing an accurate scoring algorithm for MS/MS data. We provide the glycoproteomics community with two tools to address this challenge. The first tool, a curated set of 100 expert-assigned CID spectra of glycopeptides, contains a diverse set of spectra from a variety of glycan types; the second tool, Glycopeptide Decoy Generator, is a new software application that generates glycopeptide decoys de novo. We developed these tools so that emerging methods of assigning glycopeptides' CID spectra could be rigorously tested. Software developers or those interested in developing skills in expert (manual) analysis can use these tools to facilitate their work. We demonstrate the tools' utility in assessing the quality of one particular glycopeptide software package, GlycoPep Grader, which assigns glycopeptides to CID spectra. We first acquired the set of 100 expert assigned CID spectra; then, we used the Decoy Generator (described herein) to generate 20 decoys per target glycopeptide. The assigned spectra and decoys were used to test the accuracy of GlycoPep Grader's scoring algorithm; new strengths and weaknesses were identified in the algorithm using this approach. Both newly developed tools are freely available. The software can be downloaded at http://glycopro.chem.ku.edu/GPJ.jar.

A Study of Visualization for Mathematics Education

NASA Technical Reports Server (NTRS)

Daugherty, Sarah C.

2008-01-01

Graphical representations such as figures, illustrations, and diagrams play a critical role in mathematics and they are equally important in mathematics education. However, graphical representations in mathematics textbooks are static, Le. they are used to illustrate only a specific example or a limited set. of examples. By using computer software to visualize mathematical principles, virtually there is no limit to the number of specific cases and examples that can be demonstrated. However, we have not seen widespread adoption of visualization software in mathematics education. There are currently a number of software packages that provide visualization of mathematics for research and also software packages specifically developed for mathematics education. We conducted a survey of mathematics visualization software packages, summarized their features and user bases, and analyzed their limitations. In this survey, we focused on evaluating the software packages for their use with mathematical subjects adopted by institutions of secondary education in the United States (middle schools and high schools), including algebra, geometry, trigonometry, and calculus. We found that cost, complexity, and lack of flexibility are the major factors that hinder the widespread use of mathematics visualization software in education.

An Overview of U.S. Trends in Educational Software Design.

ERIC Educational Resources Information Center

Colvin, Linda B.

1989-01-01

Describes trends in educational software design in the United States for elementary and secondary education. Highlights include user-friendly software; learner control; interfacing the computer with other media, including television, telecommunications networks, and optical disk technology; microworlds; graphics; word processing; database…

The Economics of Educational Software Portability.

ERIC Educational Resources Information Center

Oliveira, Joao Batista Araujo e

1990-01-01

Discusses economic issues that affect the portability of educational software. Topics discussed include economic reasons for portability, including cost effectiveness; the nature and behavior of educational computer software markets; the role of producers, buyers, and consumers; potential effects of government policies; computer piracy; and…

Literature information in PubChem: associations between PubChem records and scientific articles.

PubMed

Kim, Sunghwan; Thiessen, Paul A; Cheng, Tiejun; Yu, Bo; Shoemaker, Benjamin A; Wang, Jiyao; Bolton, Evan E; Wang, Yanli; Bryant, Stephen H

2016-01-01

PubChem is an open archive consisting of a set of three primary public databases (BioAssay, Compound, and Substance). It contains information on a broad range of chemical entities, including small molecules, lipids, carbohydrates, and (chemically modified) amino acid and nucleic acid sequences (including siRNA and miRNA). Currently (as of Nov. 2015), PubChem contains more than 150 million depositor-provided chemical substance descriptions, 60 million unique chemical structures, and 225 million biological activity test results provided from over 1 million biological assay records. Many PubChem records (substances, compounds, and assays) include depositor-provided cross-references to scientific articles in PubMed. Some PubChem contributors provide bioactivity data extracted from scientific articles. Literature-derived bioactivity data complement high-throughput screening (HTS) data from the concluded NIH Molecular Libraries Program and other HTS projects. Some journals provide PubChem with information on chemicals that appear in their newly published articles, enabling concurrent publication of scientific articles in journals and associated data in public databases. In addition, PubChem links records to PubMed articles indexed with the Medical Subject Heading (MeSH) controlled vocabulary thesaurus. Literature information, both provided by depositors and derived from MeSH annotations, can be accessed using PubChem's web interfaces, enabling users to explore information available in literature related to PubChem records beyond typical web search results. Graphical abstractLiterature information for PubChem records is derived from various sources.

Decadal application of WRF/Chem for regional air quality and climate modeling over the U.S. under the representative concentration pathways scenarios. Part 1: Model evaluation and impact of downscaling

NASA Astrophysics Data System (ADS)

Yahya, Khairunnisa; Wang, Kai; Campbell, Patrick; Chen, Ying; Glotfelty, Timothy; He, Jian; Pirhalla, Michael; Zhang, Yang

2017-03-01

An advanced online-coupled meteorology-chemistry model, i.e., the Weather Research and Forecasting Model with Chemistry (WRF/Chem), is applied for current (2001-2010) and future (2046-2055) decades under the representative concentration pathways (RCP) 4.5 and 8.5 scenarios to examine changes in future climate, air quality, and their interactions. In this Part I paper, a comprehensive model evaluation is carried out for current decade to assess the performance of WRF/Chem and WRF under both scenarios and the benefits of downscaling the North Carolina State University's (NCSU) version of the Community Earth System Model (CESM_NCSU) using WRF/Chem. The evaluation of WRF/Chem shows an overall good performance for most meteorological and chemical variables on a decadal scale. Temperature at 2-m is overpredicted by WRF (by ∼0.2-0.3 °C) but underpredicted by WRF/Chem (by ∼0.3-0.4 °C), due to higher radiation from WRF. Both WRF and WRF/Chem show large overpredictions for precipitation, indicating limitations in their microphysics or convective parameterizations. WRF/Chem with prognostic chemical concentrations, however, performs much better than WRF with prescribed chemical concentrations for radiation variables, illustrating the benefit of predicting gases and aerosols and representing their feedbacks into meteorology in WRF/Chem. WRF/Chem performs much better than CESM_NCSU for most surface meteorological variables and O3 hourly mixing ratios. In addition, WRF/Chem better captures observed temporal and spatial variations than CESM_NCSU. CESM_NCSU performance for radiation variables is comparable to or better than WRF/Chem performance because of the model tuning in CESM_NCSU that is routinely made in global models.

Music Software and Emerging Technology.

ERIC Educational Resources Information Center

Peters, G. David

1992-01-01

Traces the history of instructional computing in music education. Describes the development of music software and hardware. Discusses potential benefits of using the newly developed software in the classroom. Suggests that educators and musicians interact with the publishing community to help define their needs in music education. (DK)

ConfChem Conference on Select 2016 BCCE Presentations: Tracking Student Use of Web-Based Resources for Chemical Education

ERIC Educational Resources Information Center

Bodily, Robert; Wood, Steven

2017-01-01

This paper presents the technical infrastructure required to track student use of web-based resources in an introductory chemistry course, the design of a student dashboard, and the results from analyzing student web-based resource use. Students were tracked as they interacted with online homework problems and high quality course content videos.…

Inherent health and environmental risk assessment of nanostructured metal oxide production processes.

PubMed

Torabifard, Mina; Arjmandi, Reza; Rashidi, Alimorad; Nouri, Jafar; Mohammadfam, Iraj

2018-01-10

The health and environmental effects of chemical processes can be assessed during the initial stage of their production. In this paper, the Chemical Screening Tool for Exposure and Environmental Release (ChemSTEER) software was used to compare the health and environmental risks of spray pyrolysis and wet chemical techniques for the fabrication of nanostructured metal oxide on a semi-industrial scale with a capacity of 300 kg/day in Iran. The pollution sources identified in each production process were pairwise compared in Expert Choice software using indicators including respiratory damage, skin damage, and environmental damages including air, water, and soil pollution. The synthesis of nanostructured zinc oxide using the wet chemical technique (with 0.523 wt%) leads to lower health and environmental risks compared to when spray pyrolysis is used (with 0.477 wt%). The health and environmental risk assessment of nanomaterial production processes can help select safer processes, modify the operation conditions, and select or modify raw materials that can help eliminate the risks.

pK(a) based protonation states and microspecies for protein-ligand docking.

PubMed

ten Brink, Tim; Exner, Thomas E

2010-11-01

In this paper we present our reworked approach to generate ligand protonation states with our structure preparation tool SPORES (Structure PrOtonation and REcognition System). SPORES can be used for the preprocessing of proteins and protein-ligand complexes as e.g. taken from the Protein Data Bank as well as for the setup of 3D ligand databases. It automatically assigns atom and bond types, generates different protonation, tautomeric states as well as different stereoisomers. In the revised version, pKa calculations with the ChemAxon software MARVIN are used either to determine the likeliness of a combinatorial generated protonation state or to determine the titrable atoms used in the combinatorial approach. Additionally, the MARVIN software is used to predict microspecies distributions of ligand molecules. Docking studies were performed with our recently introduced program PLANTS (Protein-Ligand ANT System) on all protomers resulting from the three different selection methods for the well established CCDC/ASTEX clean data set demonstrating the usefulness of especially the latter approach.

pKa based protonation states and microspecies for protein-ligand docking

NASA Astrophysics Data System (ADS)

ten Brink, Tim; Exner, Thomas E.

2010-11-01

In this paper we present our reworked approach to generate ligand protonation states with our structure preparation tool SPORES (Structure PrOtonation and REcognition System). SPORES can be used for the preprocessing of proteins and protein-ligand complexes as e.g. taken from the Protein Data Bank as well as for the setup of 3D ligand databases. It automatically assigns atom and bond types, generates different protonation, tautomeric states as well as different stereoisomers. In the revised version, pKa calculations with the ChemAxon software MARVIN are used either to determine the likeliness of a combinatorial generated protonation state or to determine the titrable atoms used in the combinatorial approach. Additionally, the MARVIN software is used to predict microspecies distributions of ligand molecules. Docking studies were performed with our recently introduced program PLANTS (Protein-Ligand ANT System) on all protomers resulting from the three different selection methods for the well established CCDC/ASTEX clean data set demonstrating the usefulness of especially the latter approach.

Software Engineering Education: Some Important Dimensions

ERIC Educational Resources Information Center

Mishra, Alok; Cagiltay, Nergiz Ercil; Kilic, Ozkan

2007-01-01

Software engineering education has been emerging as an independent and mature discipline. Accordingly, various studies are being done to provide guidelines for curriculum design. The main focus of these guidelines is around core and foundation courses. This paper summarizes the current problems of software engineering education programs. It also…

Role of the Educator in Social Software Initiatives in Further and Higher Education: A Conceptualisation and Research Agenda

ERIC Educational Resources Information Center

Minocha, Shailey; Schroeder, Andreas; Schneider, Christoph

2011-01-01

Higher and further education institutions are increasingly using social software tools to support teaching and learning. A growing body of research investigates the diversity of tools and their range of contributions. However, little research has focused on investigating the role of the educator in the context of a social software initiative, even…

State-of-the-art Hydrology Education: Development of Windows-based and Web-based Interactive Teaching-Learning Software

NASA Astrophysics Data System (ADS)

Chu, X.

2011-12-01

This study, funded by the NSF CAREER program, focuses on developing new methods to quantify microtopography-controlled overland flow processes and integrating the cutting-edge hydrologic research with all-level education and outreach activities. To achieve the educational goal, an interactive teaching-learning software package has been developed. This software, with enhanced visualization capabilities, integrates the new modeling techniques, computer-guided learning processes, and education-oriented tools in a user-friendly interface. Both Windows-based and web-based versions have been developed. The software is specially designed for three major user levels: elementary level (Level 1: K-12 and outreach education), medium level (Level 2: undergraduate education), and advanced level (Level 3: graduate education). Depending on the levels, users are guided to different educational systems. Each system consists of a series of mini "libraries" featured with movies, pictures, and documentation that cover fundamental theories, varying scale experiments, and computer modeling of overland flow generation, surface runoff, and infiltration processes. Testing and practical use of this educational software in undergraduate and graduate teaching demonstrate its effectiveness to promote students' learning and interest in hydrologic sciences. This educational software also has been used as a hydrologic demonstration tool for K-12 students and Native American students through the Nurturing American Tribal Undergraduate Research Education (NATURE) program and Science, Technology, Engineering and Mathematics (STEM) outreach activities.

On the Prospects and Concerns of Integrating Open Source Software Environment in Software Engineering Education

ERIC Educational Resources Information Center

Kamthan, Pankaj

2007-01-01

Open Source Software (OSS) has introduced a new dimension in software community. As the development and use of OSS becomes prominent, the question of its integration in education arises. In this paper, the following practices fundamental to projects and processes in software engineering are examined from an OSS perspective: project management;…

ESSCOTS for Learning: Transforming Commercial Software into Powerful Educational Tools.

ERIC Educational Resources Information Center

McArthur, David; And Others

1995-01-01

Gives an overview of Educational Support Systems based on commercial off-the-shelf software (ESSCOTS), and discusses the benefits of developing such educational software. Presents results of a study that revealed the learning processes of middle and high school students who used a geographical information system. (JMV)

High Energy Density Materials

DTIC Science & Technology

2004-03-23

Phys. Chem. 1995, 99, 187. [11] G. Schatte, H. Willner, Z. Naturforsch. 1991 , 46b, 483. [12] G. Rasul, G. K. S. Prakash, G. A. Olah, J. Am. Chem. Soc...170. [18] T. Curtius, Ber. Dtsch. Chem. Ges. 1890, 23, 3023. [19] A. V. Pankratov , N. I. Savenkova, Russ. J. Inorg. Chem. 1968, 13, 1345. [20] K. O...Christe, R. D. Wilson, W. W. Wilson, R. Bau, S. Sukumar, D. A. Dixon, J. Am. Chem. Soc. 1991 , 113, 3795. [21] K. O. Christe, D. A. Dixon, D. McLemore, W

Not so Fast My Friend: The Rush to R and the Need for Rigorous Evaluation of Data Analysis and Software in Education

ERIC Educational Resources Information Center

Harwell, Michael

2014-01-01

Commercial data analysis software has been a fixture of quantitative analyses in education for more than three decades. Despite its apparent widespread use there is no formal evidence cataloging what software is used in educational research and educational statistics classes, by whom and for what purpose, and whether some programs should be…

Design and Effects of Scenario Educational Software.

ERIC Educational Resources Information Center

Keegan, Mark

1993-01-01

Describes the development of educational computer software called scenario software that was designed to incorporate advances in cognitive, affective, and physiological research. Instructional methods are outlined; the need to change from didactic methods to discovery learning is explained; and scenario software design features are discussed. (24…

ICCE Policy Statement on Network and Multiple Machine Software.

ERIC Educational Resources Information Center

International Council for Computers in Education, Eugene, OR.

Designed to provide educators with guidance for the lawful reproduction of computer software, this document contains suggested guidelines, sample forms, and several short articles concerning software copyright and license agreements. The initial policy statement calls for educators to provide software developers (or their agents) with a…

ICCE Policy Statement on Network and Multiple Machine Software.

ERIC Educational Resources Information Center

Computing Teacher, 1983

1983-01-01

Issued to provide guidance for the resolution of problems inherent in providing and securing good educational software, this statement outlines responsibilities of educators, hardware vendors, and software developers/vendors. Sample policy statements for school districts and community colleges, suggested format for software licenses, and technical…

PubChemSR: A search and retrieval tool for PubChem

PubMed Central

Hur, Junguk; Wild, David J

2008-01-01

Background Recent years have seen an explosion in the amount of publicly available chemical and related biological information. A significant step has been the emergence of PubChem, which contains property information for millions of chemical structures, and acts as a repository of compounds and bioassay screening data for the NIH Roadmap. There is a strong need for tools designed for scientists that permit easy download and use of these data. We present one such tool, PubChemSR. Implementation PubChemSR (Search and Retrieve) is a freely available desktop application written for Windows using Microsoft .NET that is designed to assist scientists in search, retrieval and organization of chemical and biological data from the PubChem database. It employs SOAP web services made available by NCBI for extraction of information from PubChem. Results and Discussion The program supports a wide range of searching techniques, including queries based on assay or compound keywords and chemical substructures. Results can be examined individually or downloaded and exported in batch for use in other programs such as Microsoft Excel. We believe that PubChemSR makes it straightforward for researchers to utilize the chemical, biological and screening data available in PubChem. We present several examples of how it can be used. PMID:18482452

Consequences of ChemR23 Heteromerization with the Chemokine Receptors CXCR4 and CCR7

PubMed Central

de Poorter, Cédric; Baertsoen, Kevin; Lannoy, Vincent; Parmentier, Marc; Springael, Jean-Yves

2013-01-01

Recent studies have shown that heteromerization of the chemokine receptors CCR2, CCR5 and CXCR4 is associated to negative binding cooperativity. In the present study, we build on these previous results, and investigate the consequences of chemokine receptor heteromerization with ChemR23, the receptor of chemerin, a leukocyte chemoattractant protein structurally unrelated to chemokines. We show, using BRET and HTRF assays, that ChemR23 forms homomers, and provide data suggesting that ChemR23 also forms heteromers with the chemokine receptors CCR7 and CXCR4. As previously described for other chemokine receptor heteromers, negative binding cooperativity was detected between ChemR23 and chemokine receptors, i.e. the ligands of one receptor competed for the binding of a specific tracer of the other. We also showed, using mouse bone marrow-derived dendritic cells prepared from wild-type and ChemR23 knockout mice, that ChemR23-specific ligands cross-inhibited CXCL12 binding on CXCR4 in a ChemR23-dependent manner, supporting the relevance of the ChemR23/CXCR4 interaction in native leukocytes. Finally, and in contrast to the situation encountered for other previously characterized CXCR4 heteromers, we showed that the CXCR4-specific antagonist AMD3100 did not cross-inhibit chemerin binding in cells co-expressing ChemR23 and CXCR4, demonstrating that cross-regulation by AMD3100 depends on the nature of receptor partners with which CXCR4 is co-expressed. PMID:23469143

Consequences of ChemR23 heteromerization with the chemokine receptors CXCR4 and CCR7.

PubMed

de Poorter, Cédric; Baertsoen, Kevin; Lannoy, Vincent; Parmentier, Marc; Springael, Jean-Yves

2013-01-01

Recent studies have shown that heteromerization of the chemokine receptors CCR2, CCR5 and CXCR4 is associated to negative binding cooperativity. In the present study, we build on these previous results, and investigate the consequences of chemokine receptor heteromerization with ChemR23, the receptor of chemerin, a leukocyte chemoattractant protein structurally unrelated to chemokines. We show, using BRET and HTRF assays, that ChemR23 forms homomers, and provide data suggesting that ChemR23 also forms heteromers with the chemokine receptors CCR7 and CXCR4. As previously described for other chemokine receptor heteromers, negative binding cooperativity was detected between ChemR23 and chemokine receptors, i.e. the ligands of one receptor competed for the binding of a specific tracer of the other. We also showed, using mouse bone marrow-derived dendritic cells prepared from wild-type and ChemR23 knockout mice, that ChemR23-specific ligands cross-inhibited CXCL12 binding on CXCR4 in a ChemR23-dependent manner, supporting the relevance of the ChemR23/CXCR4 interaction in native leukocytes. Finally, and in contrast to the situation encountered for other previously characterized CXCR4 heteromers, we showed that the CXCR4-specific antagonist AMD3100 did not cross-inhibit chemerin binding in cells co-expressing ChemR23 and CXCR4, demonstrating that cross-regulation by AMD3100 depends on the nature of receptor partners with which CXCR4 is co-expressed.

Educational Software Evaluation Form for Teachers

ERIC Educational Resources Information Center

Kara, Yilmaz

2007-01-01

The purpose of the study was to develop an educational software evaluation form to provide an evaluation and selection instrument of educational software that met the requirements of some balance between mechanics, content and pedagogy that is user friendly. The subjects for the study comprised a group of 32 biology teachers working in secondary…

Software Quality and Copyright: Issues in Computer-Assisted Instruction.

ERIC Educational Resources Information Center

Helm, Virginia

The two interconnected problems of educational quality and piracy are described and analyzed in this book, which begins with an investigation of the accusations regarding the alleged dismal quality of educational software. The reality behind accusations of rampant piracy and the effect of piracy on the quality of educational software is examined…

Exploration Guides as a Strategy to Improve the Effectiveness of Educational Software in Chemistry

ERIC Educational Resources Information Center

Paiva, Joao Carlos; da Costa, Luiza Alves

2010-01-01

Guiding students while they explore educational software is important in order to convey the pedagogical pragmatism that many programs seem to lack. This article points out some characteristics that we believe educational software exploration guides must contain for students to benefit from using these programs. The supporting information includes…

Early Childhood Educational Software: Specific Features and Issues of Localization

ERIC Educational Resources Information Center

Nikolopoulou, Kleopatra

2007-01-01

The computer has now become a recognized tool in the education of young children and when used appropriately can reinforce their learning experiences. This paper reviews specific features (relating to pedagogic design, software content and user-interface design) of early childhood educational software and discusses issues in favor of its…

Educational software and improvement of first grade school students' knowledge about prevention of overweight and obesity.

PubMed

Santos Vital Alves Coelho, Luana; Roner Vilanova Novais, Felipe; Armaneli Macedo, Giulia; Nunes Neves Dos Santos, Júlia; Lara Sousa, Vinícius; Mattos Mendes, Luis Augusto; Morais Dos Reis, Daniel; Caetano Romano, Márcia Christina

2016-06-01

To evaluate the effects of educational software to improve first grade school students' knowledge about prevention of overweight and obesity. This non-controlled trial with a before-and-after evaluation was carried out in an school located in the municipality of Divinópolis (Brazil) among 71 students aged 6 to 10 years. The educational software about prevention of overweight and obesity was designed and then validated. The educational intervention comprised the use of the software. Before and after of the intervention we applied a questionnaire based on the Ten Steps to Healthy Eating for Children, proposed by the Brazilian Ministry of Health. Comparing the times before and after application of the educational software, we observed statistically significant differences in proportion of questions answered correctly by first grade school students, mainly concerning daily eating of healthy and unhealthy food, adequate preparation of food and importance of exercise. This study highlights the importance of educational actions using software to build knowledge of first grade school students about prevention of overweight and obesity.

The 1988 Directory of Educational Software Publishing Companies.

ERIC Educational Resources Information Center

Electronic Learning, 1988

1988-01-01

Based on questionnaires sent to educational software companies in January 1988, this directory lists 78 companies. Information given includes company address, curriculum subject areas for which the company publishes software, types of machines and operating systems on which the software operates, and grade level for which it is targeted. (LRW)

Software for Aerospace Education. A Bibliography (Second Edition).

ERIC Educational Resources Information Center

Vogt, Gregory L.; And Others

The software described in this bibliography represents programs made available to the National Aeronautics and Space Administration (NASA) Educational Technology Branch by software producers and vendors. More than 200 computer software programs and 12 laser videodisk programs are reviewed in terms of title, copyright, subject, application, type,…

Fostering Multirepresentational Levels of Chemical Concepts: A Framework to Develop Educational Software

ERIC Educational Resources Information Center

Marson, Guilherme A.; Torres, Bayardo B.

2011-01-01

This work presents a convenient framework for developing interactive chemical education software to facilitate the integration of macroscopic, microscopic, and symbolic dimensions of chemical concepts--specifically, via the development of software for gel permeation chromatography. The instructional role of the software was evaluated in a study…

Educational Affordances and Learning Design in Music Software Development

ERIC Educational Resources Information Center

Cheng, Lee; Leong, Samuel

2017-01-01

Although music software has become increasingly affordable and widely adopted in today's classrooms, concerns have been raised about a lack of consideration for users' needs during the software development process. This paper examines intra- and inter-sectoral communication pertaining to software development and music education to shed light on…

Implementing Large Projects in Software Engineering Courses

ERIC Educational Resources Information Center

Coppit, David

2006-01-01

In software engineering education, large projects are widely recognized as a useful way of exposing students to the real-world difficulties of team software development. But large projects are difficult to put into practice. First, educators rarely have additional time to manage software projects. Second, classrooms have inherent limitations that…

Small molecules, big players: the National Cancer Institute's Initiative for Chemical Genetics.

PubMed

Tolliday, Nicola; Clemons, Paul A; Ferraiolo, Paul; Koehler, Angela N; Lewis, Timothy A; Li, Xiaohua; Schreiber, Stuart L; Gerhard, Daniela S; Eliasof, Scott

2006-09-15

In 2002, the National Cancer Institute created the Initiative for Chemical Genetics (ICG), to enable public research using small molecules to accelerate the discovery of cancer-relevant small-molecule probes. The ICG is a public-access research facility consisting of a tightly integrated team of synthetic and analytical chemists, assay developers, high-throughput screening and automation engineers, computational scientists, and software developers. The ICG seeks to facilitate the cross-fertilization of synthetic chemistry and cancer biology by creating a research environment in which new scientific collaborations are possible. To date, the ICG has interacted with 76 biology laboratories from 39 institutions and more than a dozen organic synthetic chemistry laboratories around the country and in Canada. All chemistry and screening data are deposited into the ChemBank web site (http://chembank.broad.harvard.edu/) and are available to the entire research community within a year of generation. ChemBank is both a data repository and a data analysis environment, facilitating the exploration of chemical and biological information across many different assays and small molecules. This report outlines how the ICG functions, how researchers can take advantage of its screening, chemistry and informatic capabilities, and provides a brief summary of some of the many important research findings.

Engaging Organic Chemistry Students Using ChemDraw for iPad

ERIC Educational Resources Information Center

Morsch, Layne A.; Lewis, Michael

2015-01-01

Drawing structures, mechanisms, and syntheses is a vital part of success in organic chemistry courses. ChemDraw for iPad has been used to increase classroom experiences in the preparation of high quality chemical drawings. The embedded Flick-to-Share allows for simple, real-time exchange of ChemDraw documents. ChemDraw for iPad also allows…

Heats of Vaporization of Room Temperature Ionic Liquids by Tunable Vacuum Ultraviolet Photoionization

DTIC Science & Technology

2009-12-07

18) Emel’yanenko, V. N.; Verevkin, S. P.; Heintz, A.; Corfield, J.-A.; deyko, A.; Lovelock , K. R. J.; Licence, P.; Jones, R. G. J. Phys. Chem. B 2008...112, 11734. (19) Armstrong, J. P.; Hurst, C.; Jones, R. G.; Licence, P.; Lovelock , K. R. J.; Satterly, C. J.; Villar-Garcia, I. J. Phys. Chem. Chem...Phys. 2007, 9, 982. (20) Lovelock , K. R. J.; Deyko, A.; Corfield, J.-A.; Gooden, P. N.; Licence, P.; Jones, R. G. ChemPhysChem 2009, 10, 337. (21

PubChem applications in drug discovery: a bibliometric analysis

PubMed Central

Cheng, Tiejun; Pan, Yongmei; Hao, Ming; Wang, Yanli; Bryant, Stephen H.

2014-01-01

A bibliometric analysis of PubChem applications is presented by reviewing 1132 research articles. The massive volume of chemical structure and bioactivity data in PubChem and its online services has been used globally in various fields including chemical biology, medicinal chemistry and informatics research. PubChem supports drug discovery in many aspects such as lead identification and optimization, compound–target profiling, polypharmacology studies and unknown chemical identity elucidation. PubChem has also become a valuable resource for developing secondary databases, informatics tools and web services. The growing PubChem resource with its public availability offers support and great opportunities for the interrogation of pharmacological mechanisms and the genetic basis of diseases, which are vital for drug innovation and repurposing. PMID:25168772

''Are Chemistry Educational Apps Useful?''--A Quantitative Study with Three In-House Apps

ERIC Educational Resources Information Center

Ping, Grace Lee Yuan; Lok, Chang; Yeat, Tan Wei; Cherynn, Tan Jie Ying; Tan, Emelyn Sue Qing

2018-01-01

Three internally developed mobile apps, "3D Sym Op", "SM2 Chem" and "ARMolVis," available for free on both the Apple App Store and Google Play Store were evaluated in seven studies. Each study was a systematic process of Pre-Test, In-lecture App Demo, App Assisted Interactive Tutorials (AAITs) and/or Independent App…

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets

NASA Astrophysics Data System (ADS)

Selwa, Edithe; Martiny, Virginie Y.; Iorga, Bogdan I.

2016-09-01

The D3R Grand Challenge 2015 was focused on two protein targets: Heat Shock Protein 90 (HSP90) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4). We used a protocol involving a preliminary analysis of the available data in PDB and PubChem BioAssay, and then a docking/scoring step using more computationally demanding parameters that were required to provide more reliable predictions. We could evidence that different docking software and scoring functions can behave differently on individual ligand datasets, and that the flexibility of specific binding site residues is a crucial element to provide good predictions.

The Educational Software Design and Evaluation for K-8: Oral and Dental Health Software

ERIC Educational Resources Information Center

Kabakci, Isil; Birinci, Gurkay; Izmirli, Serkan

2007-01-01

The aim of this study is to inform about the development of the software "Oral and Dental Health" that will supplement the course of Science and Technology for K8 students in the primary school curriculum and to carry out an evaluation study of the software. This software has been prepared for educational purposes. In relation to the…

New and Promising: Software Worth a Look. A MicroSIFT Survey of Educational Software Preview Center Coordinators. Volume II, No. 2.

ERIC Educational Resources Information Center

Podany, Zita

This guide lists 19 software packages considered to be worthy of further consideration by other reviewing agencies and schools by a group of 17 computer coordinators from educational software preview centers and evaluation agencies. The following software is listed: (1) ASK-IT, an authoring tool; (2) Balance of the Planet, an environmental…

New and Promising: Software Worth a Look. A MicroSIFT Survey of Educational Software Preview Center Coordinators. Volume II, No. 1.

ERIC Educational Resources Information Center

Podany, Zita

This guide lists 21 software packages considered to be worthy of further consideration by other reviewing agencies and schools by a group of 12 computer coordinators from educational software preview centers and evaluation agencies. These software products have been selected as not being likely to appear in the reviews produced by major software…

[Construction of educational software about personality disorders].

PubMed

Botti, Nadja Cristiane Lappann; Carneiro, Ana Luíza Marques; Almeida, Camila Souza; Pereira, Cíntia Braga Silva

2011-01-01

The study describes the experience of building educational software in the area of mental health. The software was developed to enable the nursing student identify personality disorders. In this process, we applied the pedagogical framework of Vygotsky and the theoretical framework of the diagnostic criteria defined by DSM-IV. From these references were identified personality disorders characters in stories and / or children's movies. The software development bank was built with multimedia graphics data, sound and explanatory. The software developed like educational game like questions with increasing levels of difficulty. The software was developed with Microsoft Office PowerPoint 2007. It is believed in the validity of this strategy for teaching-learning to the area of mental health nursing.

IEEE Conference on Software Engineering Education and Training (CSEE&T 2012) Proceedings (25th, Nanjing, Jiangsu, China, April 17-19, 2012)

ERIC Educational Resources Information Center

IEEE Conference on Software Engineering Education and Training, Proceedings (MS), 2012

2012-01-01

The Conference on Software Engineering Education and Training (CSEE&T) is the premier international peer-reviewed conference, sponsored by the Institute of Electrical and Electronics Engineers, Inc. (IEEE) Computer Society, which addresses all major areas related to software engineering education, training, and professionalism. This year, as…

Evaluating English Language Teaching Software for Kids: Education or Entertainment or Both?

ERIC Educational Resources Information Center

Kazanci, Zekeriya; Okan, Zuhal

2009-01-01

The purpose of this study is to offer a critical consideration of instructional software designed particularly for children. Since the early 1990s computer applications integrating education with entertainment have been adopted on a large scale by both educators and parents. It is expected that through edutainment software the process of learning…

Implementing Educational Software and Evaluating Its Academic Effectiveness: Part I.

ERIC Educational Resources Information Center

Jolicoeur, Karen; Berger, Dale E.

1988-01-01

This basic plan for implementing educational software in the classroom incorporates a research design for evaluating its effectiveness. A study of fifth grade classrooms using game and tutorial software for spelling and fractions is used as an example. Topics discussed include software selection, selecting groups of comparable ability, and use of…

Cheating Literacy: The Limitations of Simulated Classroom Discourse in Educational Software for Children

ERIC Educational Resources Information Center

Walton, Marion

2007-01-01

This paper presents a multimodal discourse analysis of children using "drill-and-practice" literacy software at a primary school in the Western Cape, South Africa. The children's interactions with the software are analysed. The software has serious limitations which arise from the global political economy of the educational software…

Preface to Special Issue of ChemSusChem on Perovskite Optoelectronics.

PubMed

Bolink, Henk J; Mhaisalkar, Subodh G

2017-10-09

This Editorial introduces one of two companion Special Issues on "Halide Perovskites for Optoelectronics Applications" in ChemSusChem and Energy Technology following the ICMAT 2017 Conference in Singapore. More information on the other Special Issue can be found in the Editorial published in Energy Technology. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical Demilitarization Assembled Chemical Weapons Alternatives (Chem Demil-ACWA)

DTIC Science & Technology

2015-12-01

Weapons Alternatives (Chem Demil-ACWA) is performing a portion of the chemical warfare materiel elimination mission. In 1996, Congress and the...Selected Acquisition Report (SAR) RCS: DD-A&T(Q&A)823-243 Chemical Demilitarization-Assembled Chemical Weapons Alternatives (Chem Demil-ACWA) As...Date Assigned: December 19, 2010 Program Information Program Name Chemical Demilitarization-Assembled Chemical Weapons Alternatives (Chem Demil

75 FR 51440 - Solid Urea from the Russian Federation: Final Results of Antidumping Duty Administrative Review

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-20

... produced and exported by MCC EuroChem (EuroChem). The period of review (POR) is July 1, 2008, through June... for EuroChem. Therefore, the final results are different from the preliminary results. The final weighted-average dumping margin for EuroChem is listed below in the section entitled ``Final Results of the...

Chemerin serum levels in girls with anorexia nervosa.

PubMed

Oświecimska, Joanna M; Ziora, Katarzyna T; Suwała, Andrzej; Swietochowska, Elzbieta; Gorczyca, Piotr; Ziora-Jakutowicz, Karolina; Machura, Edyta; Szczepańska, Maria; Ostrowska, Zofia; Ziora, Dariusz; Szalecki, Mieczysław; Stojewska, Małgorzata; Matusik, Paweł; Małecka-Tendera, Ewa

2014-01-01

The regulatory function of chemerin (CHEM) in the process of adipogenesis and the metabolism of adipocytes has been confirmed. Data from several studies have shown higher serum CHEM in obesity. To date, there are no available studies on serum CHEM concentrations in patients with anorexia nervosa (AN), which is recognized as a good biological model of the chronic atrophy of adipose tissue and energy metabolism disorders in humans. The aim of the study was to assess serum CHEM concentrations in girls with AN in comparison to healthy and obese subjects and determine its relationship with body mass, BMI and insulin. CHEM serum concentrations were evaluated using commercially available ELISA kit in 65 Polish girls with restrictive AN, in 39 healthy controls (H) and 64 girls with simple obesity (OB). The mean serum CHEM concentration in the AN group was significantly lower than in the H and OB groups. After adjusting for BMI, CHEM concentrations in the AN group were significantly lower than in the H group, but statistically higher than in the OB group. Significant correlations between serum CHEM and body mass (r=0.77), BMI (r=0.82), Cole index (r=0.81) and serum insulin (r=0.78) were observed.

radEq Add-On Module for CFD Solver Loci-CHEM

NASA Technical Reports Server (NTRS)

McCloud, Peter

2013-01-01

Loci-CHEM to be applied to flow velocities where surface radiation due to heating from compression and friction becomes significant. The module adds a radiation equilibrium boundary condition to the computational fluid dynamics (CFD) code to produce accurate results. The module expanded the upper limit for accurate CFD solutions of Loci-CHEM from Mach 4 to Mach 10 based on Space Shuttle Orbiter Re-Entry trajectories. Loci-CHEM already has a very promising architecture and performance, but absence of radiation equilibrium boundary condition limited the application of Loci-CHEM to below Mach 4. The immediate advantage of the add-on module is that it allows Loci-CHEM to work with supersonic flows up to Mach 10. This transformed Loci-CHEM from a rocket engine- heritage CFD code with general subsonic and low-supersonic applications, to an aeroheating code with hypersonic applications. The follow-on advantage of the module is that it is a building block for additional add-on modules that will solve for the heating generated at Mach numbers higher than 10.

The Particle-in-Cell and Kinetic Simulation Software Center

NASA Astrophysics Data System (ADS)

Mori, W. B.; Decyk, V. K.; Tableman, A.; Fonseca, R. A.; Tsung, F. S.; Hu, Q.; Winjum, B. J.; An, W.; Dalichaouch, T. N.; Davidson, A.; Hildebrand, L.; Joglekar, A.; May, J.; Miller, K.; Touati, M.; Xu, X. L.

2017-10-01

The UCLA Particle-in-Cell and Kinetic Simulation Software Center (PICKSC) aims to support an international community of PIC and plasma kinetic software developers, users, and educators; to increase the use of this software for accelerating the rate of scientific discovery; and to be a repository of knowledge and history for PIC. We discuss progress towards making available and documenting illustrative open-source software programs and distinct production programs; developing and comparing different PIC algorithms; coordinating the development of resources for the educational use of kinetic software; and the outcomes of our first sponsored OSIRIS users workshop. We also welcome input and discussion from anyone interested in using or developing kinetic software, in obtaining access to our codes, in collaborating, in sharing their own software, or in commenting on how PICKSC can better serve the DPP community. Supported by NSF under Grant ACI-1339893 and by the UCLA Institute for Digital Research and Education.

The National Education Association's Educational Computer Service. An Assessment.

ERIC Educational Resources Information Center

Software Publishers Association, Washington, DC.

The Educational Computer Service (ECS) of the National Education Association (NEA) evaluates and distributes educational software. An investigation of ECS was conducted by the Computer Education Committee of the Software Publishers Association (SPA) at the request of SPA members. The SPA found that the service, as it is presently structured, is…

The Strengths, Weaknesses, Opportunities and Threats of Using Social Software in Higher and Further Education Teaching and Learning

ERIC Educational Resources Information Center

Schroeder, A.; Minocha, S.; Schneider, C.

2010-01-01

Social software is increasingly being used in higher and further education to support teaching and learning processes. These applications provide students with social and cognitive stimulation and also add to the interaction between students and educators. However, in addition to the benefits the introduction of social software into a course…

Where in the Oregon Trail Is Carmen Sandiego? A Commentary on Software and Its Sensitivity to Diversity.

ERIC Educational Resources Information Center

Guzman, Delrita Cruz

2002-01-01

Addresses cultural biases, language biases, cultural sensitivity, and the authenticity of educational software for children, critiquing several popular educational programs and revealing the pitfalls of software design and the problem among software engineers (lack of training and lack of cultural knowledge). Proposes tips to help parents and…

Research and Design Issues Concerning the Development of Educational Software for Children. Technical Report No. 14.

ERIC Educational Resources Information Center

Char, Cynthia

Several research and design issues to be considered when creating educational software were identified by a field test evaluation of three types of innovative software created at Bank Street College: (1) Probe, software for measuring and graphing temperature data; (2) Rescue Mission, a navigation game that illustrates the computer's use for…

34 CFR 464.42 - What limit applies to purchasing computer hardware and software?

Code of Federal Regulations, 2013 CFR

2013-07-01

... software? 464.42 Section 464.42 Education Regulations of the Offices of the Department of Education... computer hardware and software? Not more than ten percent of funds received under any grant under this part may be used to purchase computer hardware or software. (Authority: 20 U.S.C. 1208aa(f)) ...

34 CFR 464.42 - What limit applies to purchasing computer hardware and software?

Code of Federal Regulations, 2012 CFR

2012-07-01

... software? 464.42 Section 464.42 Education Regulations of the Offices of the Department of Education... computer hardware and software? Not more than ten percent of funds received under any grant under this part may be used to purchase computer hardware or software. (Authority: 20 U.S.C. 1208aa(f)) ...

34 CFR 464.42 - What limit applies to purchasing computer hardware and software?

Code of Federal Regulations, 2011 CFR

2011-07-01

... software? 464.42 Section 464.42 Education Regulations of the Offices of the Department of Education... computer hardware and software? Not more than ten percent of funds received under any grant under this part may be used to purchase computer hardware or software. (Authority: 20 U.S.C. 1208aa(f)) ...

34 CFR 464.42 - What limit applies to purchasing computer hardware and software?

Code of Federal Regulations, 2010 CFR

2010-07-01

... software? 464.42 Section 464.42 Education Regulations of the Offices of the Department of Education... computer hardware and software? Not more than ten percent of funds received under any grant under this part may be used to purchase computer hardware or software. (Authority: 20 U.S.C. 1208aa(f)) ...

34 CFR 464.42 - What limit applies to purchasing computer hardware and software?

Code of Federal Regulations, 2014 CFR

2014-07-01

... software? 464.42 Section 464.42 Education Regulations of the Offices of the Department of Education... computer hardware and software? Not more than ten percent of funds received under any grant under this part may be used to purchase computer hardware or software. (Authority: 20 U.S.C. 1208aa(f)) ...

Learning Theories Applied to Teaching Technology: Constructivism versus Behavioral Theory for Instructing Multimedia Software Programs

ERIC Educational Resources Information Center

Reed, Cajah S.

2012-01-01

This study sought to find evidence for a beneficial learning theory to teach computer software programs. Additionally, software was analyzed for each learning theory's applicability to resolve whether certain software requires a specific method of education. The results are meant to give educators more effective teaching tools, so students…

A report on NASA software engineering and Ada training requirements

NASA Technical Reports Server (NTRS)

Legrand, Sue; Freedman, Glenn B.; Svabek, L.

1987-01-01

NASA's software engineering and Ada skill base are assessed and information that may result in new models for software engineering, Ada training plans, and curricula are provided. A quantitative assessment which reflects the requirements for software engineering and Ada training across NASA is provided. A recommended implementation plan including a suggested curriculum with associated duration per course and suggested means of delivery is also provided. The distinction between education and training is made. Although it was directed to focus on NASA's need for the latter, the key relationships to software engineering education are also identified. A rationale and strategy for implementing a life cycle education and training program are detailed in support of improved software engineering practices and the transition to Ada.

Educational and Institutional Flexibility of Australian Educational Software

ERIC Educational Resources Information Center

Shurville, Simon; O'Grady, Thomas; Mayall, Peter

2008-01-01

Purpose: This paper aims to provide context for papers in this special issue on Australasian e-learning. The paper aims to examine the background to Australian flexible and transnational education and to evaluate the educational and intuitional flexibility of three typical products of the Australian educational software industry.…

The AtChem On-line model and Electronic Laboratory Notebook (ELN): A free community modelling tool with provenance capture

NASA Astrophysics Data System (ADS)

Young, J. C.; Boronska, K.; Martin, C. J.; Rickard, A. R.; Vázquez Moreno, M.; Pilling, M. J.; Haji, M. H.; Dew, P. M.; Lau, L. M.; Jimack, P. K.

2010-12-01

AtChem On-line1 is a simple to use zero-dimensional box modelling toolkit, developed for use by laboratory, field and chamber scientists. Any set of chemical reactions can be simulated, in particular the whole Master Chemical Mechanism (MCM2) or any subset of it. Parameters and initial data can be provided through a self-explanatory web form and the resulting model is compiled and run on a dedicated server. The core part of the toolkit, providing a robust solver for thousands of chemical reactions, is written in Fortran and uses SUNDIALS3 CVODE libraries. Chemical systems can be constrained at multiple, user-determined timescales; this enabled studies of radical chemistry at one minute timescales. AtChem On-line is free to use and requires no installation - a web browser, text editor and any compressing software is all the user needs. CPU and storage are provided by the server (input and output data are saved indefinitely). An off-line version is also being developed, which will provide batch processing, an advanced graphical user interface and post-processing tools, for example, Rate of Production Analysis (ROPA) and chainlength analysis. The source code is freely available for advanced users wishing to adapt and run the program locally. Data management, dissemination and archiving are essential in all areas of science. In order to do this in an efficient and transparent way, there is a critical need to capture high quality metadata/provenance for modelling activities. An Electronic Laboratory Notebook (ELN) has been developed in parallel with AtChem Online as part of the EC EUROCHAMP24 project. In order to use controlled chamber experiments to evaluate the MCM, we need to be able to archive, track and search information on all associated chamber model runs, so that they can be used in subsequent mechanism development. Therefore it would be extremely useful if experiment and model metadata/provenance could be easily and automatically stored electronically. Archiving metadata/provenance via an ELN makes it easier to write a paper or thesis and for mechanism developers/evaluators/peer review to search for appropriate experimental and modelling results and conclusions. The development of an ELN in the context mechanism evaluation/development using large experimental chamber datasets is presented.

PubChem BioAssay: 2017 update

PubMed Central

Wang, Yanli; Bryant, Stephen H.; Cheng, Tiejun; Wang, Jiyao; Gindulyte, Asta; Shoemaker, Benjamin A.; Thiessen, Paul A.; He, Siqian; Zhang, Jian

2017-01-01

PubChem's BioAssay database (https://pubchem.ncbi.nlm.nih.gov) has served as a public repository for small-molecule and RNAi screening data since 2004 providing open access of its data content to the community. PubChem accepts data submission from worldwide researchers at academia, industry and government agencies. PubChem also collaborates with other chemical biology database stakeholders with data exchange. With over a decade's development effort, it becomes an important information resource supporting drug discovery and chemical biology research. To facilitate data discovery, PubChem is integrated with all other databases at NCBI. In this work, we provide an update for the PubChem BioAssay database describing several recent development including added sources of research data, redesigned BioAssay record page, new BioAssay classification browser and new features in the Upload system facilitating data sharing. PMID:27899599

Exploiting PubChem for Virtual Screening

PubMed Central

Xie, Xiang-Qun

2011-01-01

Importance of the field PubChem is a public molecular information repository, a scientific showcase of the NIH Roadmap Initiative. The PubChem database holds over 27 million records of unique chemical structures of compounds (CID) derived from nearly 70 million substance depositions (SID), and contains more than 449,000 bioassay records with over thousands of in vitro biochemical and cell-based screening bioassays established, with targeting more than 7000 proteins and genes linking to over 1.8 million of substances. Areas covered in this review This review builds on recent PubChem-related computational chemistry research reported by other authors while providing readers with an overview of the PubChem database, focusing on its increasing role in cheminformatics, virtual screening and toxicity prediction modeling. What the reader will gain These publicly available datasets in PubChem provide great opportunities for scientists to perform cheminformatics and virtual screening research for computer-aided drug design. However, the high volume and complexity of the datasets, in particular the bioassay-associated false positives/negatives and highly imbalanced datasets in PubChem, also creates major challenges. Several approaches regarding the modeling of PubChem datasets and development of virtual screening models for bioactivity and toxicity predictions are also reviewed. Take home message Novel data-mining cheminformatics tools and virtual screening algorithms are being developed and used to retrieve, annotate and analyze the large-scale and highly complex PubChem biological screening data for drug design. PMID:21691435

Understanding Protein-Protein Interactions: Essential Players in (Patho)physiology (Part 1).

PubMed

Wilson, Andrew J; Gunning, Patrick T

2016-04-15

This is the first of a two-part Editorial by the Guest Editors of the ChemBioChem and ChemMedChem joint Special Issue on Protein-Protein Interactions. Part 2 can be accessed via http://dx.doi.org/10.1002/cmdc.201600158; the complete issue can be viewed here: bit.ly/cbcVIppi. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Scrubchem: Building Bioactivity Datasets from Pubchem ...

EPA Pesticide Factsheets

The PubChem Bioassay database is a non-curated public repository with data from 64 sources, including: ChEMBL, BindingDb, DrugBank, EPA Tox21, NIH Molecular Libraries Screening Program, and various other academic, government, and industrial contributors. Methods for extracting this public data into quality datasets, useable for analytical research, presents several big-data challenges for which we have designed manageable solutions. According to our preliminary work, there are approximately 549 million bioactivity values and related meta-data within PubChem that can be mapped to over 10,000 biological targets. However, this data is not ready for use in data-driven research, mainly due to lack of structured annotations.We used a pragmatic approach that provides increasing access to bioactivity values in the PubChem Bioassay database. This included restructuring of individual PubChem Bioassay files into a relational database (ScrubChem). ScrubChem contains all primary PubChem Bioassay data that was: reparsed; error-corrected (when applicable); enriched with additional data links from other NCBI databases; and improved by adding key biological and assay annotations derived from logic-based language processing rules. The utility of ScrubChem and the curation process were illustrated using an example bioactivity dataset for the androgen receptor protein. This initial work serves as a trial ground for establishing the technical framework for accessing, integrating, cu

On the Impact of School Teacher Fellows in Chemistry Departments within UK Higher Education Institutes, from 2005-2013

ERIC Educational Resources Information Center

Shallcross, Dudley E.; Harrison, Timothy G.; Read, David; Barker, Nicholas

2014-01-01

Two UK programmes to place school teachers in a university setting are compared; the Excellence Fellowship Awards Pilot Scheme and the School Teacher Fellows Scheme. In this paper we compare the School Teacher Fellow Scheme supported by Bristol ChemLabS (Shallcross et al., 2013a, 2013b) and subsequently by the Royal Society of Chemistry with the…

Notes on Vapor Pressure Equilibria Measurements

NASA Astrophysics Data System (ADS)

Krieger, Albert G.; Henderson, John W.

1996-11-01

After reading the article in this Journal (1), we would like to share our experience with a similar experiment based on an earlier article in this Journal (2). Freshman students at our institution use manometers and 24/40 ground-glass distillation apparatus (abandoned by our organic chemistry classes) to measure boiling points at reduced pressures. Distilled water and 2-methyl-1-propanol are typical liquids of interest. Students enter their collected data into an Excel template which generates graphs of P vs. T and log P vs 1/T to demonstrate the nonlinear and linear relationships that exist between vapor pressures and temperatures. The templates use the Clausius-Clapeyron equation to determine the normal boiling point and the enthalpy of vaporization of the liquid studies. The boiling point determined for water is 100 oC and for 2-methyl-1-propanol is 106 oC, within 2 o of the CRC Handbook data. We have found that the availability of state-of-the-art equipment need not limit the ability to teach and demonstrate fundamental principles. The Excel template (Macintosh) is available upon request domestically and for the cost of international postage for others. Literature Cited 1. Kidahl, N.; Berka, L. H. J. Chem. Educ. 1995, 72, 258. 2. Schaber, P. M. J. Chem. Educ. 1985, 62, 345.

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem.

PubMed

Canny, Stephanie A; Cruz, Yasel; Southern, Mark R; Griffin, Patrick R

2012-01-01

Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. http://chemutils.florida.scripps.edu/pcpromiscuity southern@scripps.edu

PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem

PubMed Central

Canny, Stephanie A.; Cruz, Yasel; Southern, Mark R.; Griffin, Patrick R.

2012-01-01

Summary: Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. Availability: http://chemutils.florida.scripps.edu/pcpromiscuity Contact: southern@scripps.edu PMID:22084255

LANL Researcher Roger Wiens Discusses ChemCam

ScienceCinema

Wiens, Roger

2018-01-16

Discussion of the ChemCam instrument on the Curiosity Rover that occurred during the NASA press conference prior to launch of the Mars Science Laboratory. The ChemCam instrument was developed by Los Alamos National Laboratory and the French Space Institute. Los Alamos National Laboratory researcher Roger Wiens discusses the instrument on this video. ChemCam uses a laser to "zap" features of the Martian landscape and then uses a spectrometer to gather information about the composition of the sample. ChemCam will help the Curiosity Rover determine whether Mars is or was habitable. The Rover is expected to touch down on the Red Planet on August 5, 2012.

[An educational software development proposal for nursing in neonatal cardiopulmonary resuscitation].

PubMed

Rodrigues, Rita de Cassia Vieira; Peres, Heloisa Helena Ciqueto

2013-02-01

The objective of this study was to develop an educational software program for nursing continuing education. This program was intended to incorporate applied methodological research that used the learning management system methodology created by Galvis Panqueva in association with contextualized instructional design for software design. As a result of this study, we created a computerized educational product (CEP) called ENFNET. This study describes all the necessary steps taken during its development. The creation of a CEP demands a great deal of study, dedication and investment as well as the necessity of specialized technical personnel to construct it. At the end of the study, the software was positively evaluated and shown to be a useful strategy to help users in their education, skills development and professional training.

Checking out ChemCam View

NASA Image and Video Library

2012-08-17

This mosaic shows the calibration target for the Chemistry and Camera ChemCam instrument on NASA Curiosity rover, as seen by the ChemCam remote micro-imager. The 10 images incorporated in this mosaic were taken on Aug. 15.

Chem-Braze Abradable Seal Attachment to Aircraft Gas Turbine Compressor Components.

DTIC Science & Technology

1982-01-01

seals to compressor blade tip-shrouds using the im- proved Chem-Braze system compared to attachment with gold-nickel braze. The Chem-Braze system has been...used successfully to bond abradable seals to titanium ’ cobalt, nickel and iron base alloys; however, attempts to use Chem-Braze to bond seals to...attaching FELTMETALO seals to steel, titanium , and nickel-based alloys, and ICB bonding procedures were investigated for attaching seals to selected

Synthesis and Characterization of Silyldichloramines, Their Reactions with F- Ions, Stability of N2CI2 and NCI2(-), and Formation of NCI3 (Postprint)

DTIC Science & Technology

2007-01-01

S. Can. J. Chem. 1987, 65, 88. (23) Werner, H. J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan , M. J...Phys. Chem. 1988, 92, 3033. (25) Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 1994, 99, 5219. (26) Deegan , M. J. O.; Knowles, P. J. Chem

Searching Online Chemical Data Repositories via the ChemAgora Portal.

PubMed

Zanzi, Antonella; Wittwehr, Clemens

2017-12-26

ChemAgora, a web application designed and developed in the context of the "Data Infrastructure for Chemical Safety Assessment" (diXa) project, provides search capabilities to chemical data from resources available online, enabling users to cross-reference their search results with both regulatory chemical information and public chemical databases. ChemAgora, through an on-the-fly search, informs whether a chemical is known or not in each of the external data sources and provides clikable links leading to the third-party web site pages containing the information. The original purpose of the ChemAgora application was to correlate studies stored in the diXa data warehouse with available chemical data. Since the end of the diXa project, ChemAgora has evolved into an independent portal, currently accessible directly through the ChemAgora home page, with improved search capabilities of online data sources.

The Validation of a Software Evaluation Instrument.

ERIC Educational Resources Information Center

Schmitt, Dorren Rafael

This study, conducted at six southern universities, analyzed the validity and reliability of a researcher developed instrument designed to evaluate educational software in secondary mathematics. The instrument called the Instrument for Software Evaluation for Educators uses measurement scales, presents a summary section of the evaluation, and…

Reflecting Indigenous Culture in Educational Software Design.

ERIC Educational Resources Information Center

Fleer, Marilyn

1989-01-01

Discusses research on Australian Aboriginal cognition which relates to the development of appropriate educational software. Describes "Tinja," a software program using familiar content and experiences, Aboriginal characters and cultural values, extensive graphics and animation, peer and group work, and open-ended design to help young…

Ada education in a software life-cycle context

NASA Technical Reports Server (NTRS)

Clough, Anne J.

1986-01-01

Some of the experience gained from a comprehensive educational program undertaken at The Charles Stark Draper Lab. to introduce the Ada language and to transition modern software engineering technology into the development of Ada and non-Ada applications is described. Initially, a core group, which included manager, engineers and programmers, received training in Ada. An Ada Office was established to assume the major responsibility for training, evaluation, acquisition and benchmarking of tools, and consultation on Ada projects. As a first step in this process, and in-house educational program was undertaken to introduce Ada to the Laboratory. Later, a software engineering course was added to the educational program as the need to address issues spanning the entire software life cycle became evident. Educational efforts to date are summarized, with an emphasis on the educational approach adopted. Finally, lessons learned in administering this program are addressed.

EngineSim: Turbojet Engine Simulator Adapted for High School Classroom Use

NASA Technical Reports Server (NTRS)

Petersen, Ruth A.

2001-01-01

EngineSim is an interactive educational computer program that allows users to explore the effect of engine operation on total aircraft performance. The software is supported by a basic propulsion web site called the Beginner's Guide to Propulsion, which includes educator-created, web-based activities for the classroom use of EngineSim. In addition, educators can schedule videoconferencing workshops in which EngineSim's creator demonstrates the software and discusses its use in the educational setting. This software is a product of NASA Glenn Research Center's Learning Technologies Project, an educational outreach initiative within the High Performance Computing and Communications Program.

Prediction of the thermodynamic properties of metal-arsenate and metal-arsenite aqueous complexes to high temperatures and pressures and some geological consequences

NASA Astrophysics Data System (ADS)

Marini, Luigi; Accornero, Marina

2007-07-01

The standard thermodynamic properties at 25°C, 1 bar (Δ G {f/o}, Δ H {f/o}, S o, C {P/o}, V o, ω) and the coefficients of the revised Helgeson-Kirkham-Flowers equations of state were evaluated for several aqueous complexes formed by dissolved metals and either arsenate or arsenite ions. The guidelines of Shock and Helgeson (Geochim Cosmochim Acta 52:2009-2036, 1988) and Sverjensky et al. (Geochim Cosmochim Acta 61:1359-1412, 1997) were followed and corroborated with alternative approaches, whenever possible. The SUPCRT92 computer code was used to generate the log K of the destruction reactions of these metal-arsenate and metal-arsenite aqueous complexes at pressures and temperatures required by the EQ3/6 software package, version 7.2b. Apart from the AlAsO{4/o} and FeAsO{4/o} complexes, our log K at 25°C, 1 bar are in fair agreement with those of Whiting (MS Thesis, Colorado School of Mines, Golden, CO, 1992). Moreover, the equilibrium constants evaluated in this study are in good to fair agreement with those determined experimentally for the Ca-dihydroarsenate and Ca-hydroarsenate complexes at 40°C (Mironov et al., Russ J Inorg Chem 40:1690, 1995) and for Fe(III)-hydroarsenate complex at 25°C (Raposo et al., J Sol Chem 35:79-94, 2006), whereas the disagreement with the log K measured for the Ca-arsenate complex at 40°C (Mironov et al., Russ J Inorg Chem 40:1690, 1995) might be due to uncertainties in this measured value. The implications of aqueous complexing between dissolved metals and arsenate/arsenite ions were investigated for seawater, high-temperature geothermal liquids and acid mine drainage and aqueous solutions deriving from mixing of acid mine waters and surface waters.

Aerosol Radiative Forcing over North India during Pre-Monsoon Season using WRF-Chem

NASA Astrophysics Data System (ADS)

Misra, A.; Kumar, K.; Michael, M.; Tripathi, S. N.

2013-12-01

Study of aerosols is important for a fair understanding of the Earth climate system. This requires knowledge of the physical, chemical, optical, and morphological properties of aerosols. Aerosol radiative forcing provides information on the effect of aerosols on the Earth radiation budget. Radiative forcing estimates using model data provide an opportunity to examine the contribution of individual aerosol species to overall radiative forcing. We have used Weather Research and Forecast with Online Chemistry (WRF-Chem) derived aerosol concentration data to compute aerosol radiative forcing over north India during pre-monsoon season of 2008, 2009, and 2010. WRF-Chem derived mass concentrations are converted to number concentrations using standard procedure. Optical Properties of Aerosol and Cloud (OPAC) software package is used to compute extinction and scattering coefficients, and asymmetry parameter. Computations are performed at different altitudes and the obtained values are integrated to get the column optical properties. Santa Barbara Discrete Ordinate Radiative Transfer (SBDART) model is used to calculate the radiative forcing at surface and top-of-atmosphere. Higher values of aerosol radiative forcing are observed over desert region in western Indian state of Rajasthan, and Punjab of Pakistan. Contribution of individual aerosol species to atmospheric radiative forcing is also assessed. Dust radiative forcing is high over western India. Radiative forcing due to BC and water-soluble (WASO) aerosols are higher over north-west Indian states of Punjab and Haryana, and the Indo-Gangetic Basin. A pool of high WASO optical depth and radiative forcing is observed over the Indo-Bangladesh border. The findings of aerosol optical depth and radiative forcing are consistent with the geography and prevailing aerosol climatology of various regions. Heating rate profiles due to total aerosols and only due to BC have been evaluated at selected stations in north India. They show variation between various stations and seasons.

LANL Researcher Roger Wiens Discusses ChemCam

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

Wiens, Roger

2012-02-15

Discussion of the ChemCam instrument on the Curiosity Rover that occurred during the NASA press conference prior to launch of the Mars Science Laboratory. The ChemCam instrument was developed by Los Alamos National Laboratory and the French Space Institute. Los Alamos National Laboratory researcher Roger Wiens discusses the instrument on this video. ChemCam uses a laser to "zap" features of the Martian landscape and then uses a spectrometer to gather information about the composition of the sample. ChemCam will help the Curiosity Rover determine whether Mars is or was habitable. The Rover is expected to touch down on the Redmore » Planet on August 5, 2012.« less

Virtual Immunology: Software for Teaching Basic Immunology

ERIC Educational Resources Information Center

Berçot, Filipe Faria; Fidalgo-Neto, Antônio Augusto; Lopes, Renato Matos; Faggioni, Thais; Alves, Luiz Anastácio

2013-01-01

As immunology continues to evolve, many educational methods have found difficulty in conveying the degree of complexity inherent in its basic principles. Today, the teaching-learning process in such areas has been improved with tools such as educational software. This article introduces "Virtual Immunology," a software program available…

Handheld Chem/Biosensor Using Extreme Conformational Changes in Designed Binding Proteins to Enhance Surface Plasmon Resonance (SPR)

DTIC Science & Technology

2016-04-01

AFCEC-CX-TY-TR-2016-0007 HANDHELD CHEM/ BIOSENSOR USING EXTREME CONFORMATIONAL CHANGES IN DESIGNED BINDING PROTEINS TO ENHANCE SURFACE PLASMON...Include area code) 03/24/2016 Abstract 08/14/2015--03/31/2016 Handheld chem/ biosensor using extreme conformational changes in designed binding...Baltimore, Maryland on 17-21 April 2016. We propose the development of a highly sensitive handheld chem/ biosensor device using a novel class of engineered

DPubChem: a web tool for QSAR modeling and high-throughput virtual screening.

PubMed

Soufan, Othman; Ba-Alawi, Wail; Magana-Mora, Arturo; Essack, Magbubah; Bajic, Vladimir B

2018-06-14

High-throughput screening (HTS) performs the experimental testing of a large number of chemical compounds aiming to identify those active in the considered assay. Alternatively, faster and cheaper methods of large-scale virtual screening are performed computationally through quantitative structure-activity relationship (QSAR) models. However, the vast amount of available HTS heterogeneous data and the imbalanced ratio of active to inactive compounds in an assay make this a challenging problem. Although different QSAR models have been proposed, they have certain limitations, e.g., high false positive rates, complicated user interface, and limited utilization options. Therefore, we developed DPubChem, a novel web tool for deriving QSAR models that implement the state-of-the-art machine-learning techniques to enhance the precision of the models and enable efficient analyses of experiments from PubChem BioAssay database. DPubChem also has a simple interface that provides various options to users. DPubChem predicted active compounds for 300 datasets with an average geometric mean and F 1 score of 76.68% and 76.53%, respectively. Furthermore, DPubChem builds interaction networks that highlight novel predicted links between chemical compounds and biological assays. Using such a network, DPubChem successfully suggested a novel drug for the Niemann-Pick type C disease. DPubChem is freely available at www.cbrc.kaust.edu.sa/dpubchem .

Molecular and functional roles of 6C CC chemokine 19 in defense system of striped murrel Channa striatus.

PubMed

Arockiaraj, Jesu; Bhatt, Prasanth; Harikrishnan, Ramasamy; Arasu, Mariadhas Valan; Al-Dhabi, Naif Abdullah

2015-08-01

In this study, we have reported the molecular information of chemokine-19 (Chem19) from striped murrel Channa striatus (Cs). CsCC-Chem19 cDNA sequence was 555 base pair (bp) in length which is 68bp 5' untranslated region (UTR), 339bp translated region and 149bp 3' UTR. The translated region is encoded for a polypeptide of 112 amino acids. CsCC-Chem19 peptide contains a signal sequence between 1 and 26 and an interleukin (IL) 8 like domain between 24 and 89. The multiple sequence alignment showed a 'DCCL' motif, an indispensable motif present in all CC chemokines which was conserved throughout the evolution. Phylogenetic tree showed that CsCC-Chem19 formed a cluster with chemokine 19 from fishes. Secondary structure of CsCC-Chem19 revealed that the peptide contains maximum amount of coils (61.6%) compared to α-helices (25.9%%) and β-sheet (12.5%). Further, 3D analysis indicated that the cysteine residues at 33, 34, 59 and 75 making the disulfide bridges as 33 = 59 and 34 = 75. Significantly (P < 0.05) highest CsCC-Chem19 mRNA expression was observed in blood and it was up-regulated upon fungus and bacterial infection. Utilizing the coding region of CsCC-Chem19, recombinant CsCC-Chem19 protein was produced. The recombinant CsCC-Chem19 protein induced the cellular proliferation and respiratory burst activity of C. striatus peripheral blood leukocytes (PBL) in a concentration dependent manner. Moreover, the chemotactic activity showed that the recombinant CsCC-Chem19 significantly (P < 0.05) enhanced the movement of PBL of C. striatus. Conclusively, CsCC-Chem19 is a 6C CC chemokine having an ability to perform both inflammatory and homeostatic functions. However, further research is necessary to understand the potential of 6C CC chemokine 19 of C. striatus, particularly their regulatory ability on different cellular components in the defense system. Copyright © 2015 Elsevier Ltd. All rights reserved.

Developing high-quality educational software.

PubMed

Johnson, Lynn A; Schleyer, Titus K L

2003-11-01

The development of effective educational software requires a systematic process executed by a skilled development team. This article describes the core skills required of the development team members for the six phases of successful educational software development. During analysis, the foundation of product development is laid including defining the audience and program goals, determining hardware and software constraints, identifying content resources, and developing management tools. The design phase creates the specifications that describe the user interface, the sequence of events, and the details of the content to be displayed. During development, the pieces of the educational program are assembled. Graphics and other media are created, video and audio scripts written and recorded, the program code created, and support documentation produced. Extensive testing by the development team (alpha testing) and with students (beta testing) is conducted. Carefully planned implementation is most likely to result in a flawless delivery of the educational software and maintenance ensures up-to-date content and software. Due to the importance of the sixth phase, evaluation, we have written a companion article on it that follows this one. The development of a CD-ROM product is described including the development team, a detailed description of the development phases, and the lessons learned from the project.

Socio-Cultural Challenges in Global Software Engineering Education

ERIC Educational Resources Information Center

Hoda, Rashina; Babar, Muhammad Ali; Shastri, Yogeshwar; Yaqoob, Humaa

2017-01-01

Global software engineering education (GSEE) is aimed at providing software engineering (SE) students with knowledge, skills, and understanding of working in globally distributed arrangements so they can be prepared for the global SE (GSE) paradigm. It is important to understand the challenges involved in GSEE for improving the quality and…

Production Techniques for Computer-Based Learning Material.

ERIC Educational Resources Information Center

Moonen, Jef; Schoenmaker, Jan

Experiences in the development of educational software in the Netherlands have included the use of individual and team approaches, the determination of software content and how it should be presented, and the organization of the entire development process, from experimental programs to prototype to final product. Because educational software is a…

Designing and Using Software Tools for Educational Purposes: FLAT, a Case Study

ERIC Educational Resources Information Center

Castro-Schez, J. J.; del Castillo, E.; Hortolano, J.; Rodriguez, A.

2009-01-01

Educational software tools are considered to enrich teaching strategies, providing a more compelling means of exploration and feedback than traditional blackboard methods. Moreover, software simulators provide a more motivating link between theory and practice than pencil-paper methods, encouraging active and discovery learning in the students.…

Target Patterns in Reaction-Diffusion Systems,

DTIC Science & Technology

1981-01-01

Riol. 37 (1974), 225-235. 8. M. H. COHEN AND S. A. ROBERTSON, Wave propagation in the early stages of aggregation of cellular slime molds . J. Theoret...the Zaikin-Zhabotinskii-Winfree reagent, Chem. Educ. 56 (1979), 574. 5. F. ALCANTARA AND M. MONK, Signal propagation during aggregation in the slime ... mold Dit’resteltu n discoideum. J. Gen. Microbiol. 85 (1974). 321-334. 6. M. S. COHEN AND P. S. HAGAN, Diffusion induced morphogenesis in the

NARSTO EPA SS NEW YORK AIR CHEM PM MET DATA

Atmospheric Science Data Center

2018-04-09

NARSTO EPA SS NEW YORK AIR CHEM PM MET DATA Project Title:  NARSTO ... Nitrogen Oxides Ozone Surface Winds Air Temperature Humidity Solar Irradiance Particulate Matter ... Data Guide Documents:  New York Air Chem Guide CPM Summary Report  (PDF) Nitrate ...

Hazardous Waste Cleanup: Cycle Chem Incorporated in Elizabeth, New Jersey

EPA Pesticide Factsheets

Cycle Chem is located at 217 South First Street in Elizabeth, New Jersey. Cycle Chem recovers spent solvents and treats both hazardous and non-hazardous wastes in containers and tanks. The site comprises two acres in an industrial area, surrounded by

Application of NX Siemens PLM software in educational process in preparing students of engineering branch

NASA Astrophysics Data System (ADS)

Sadchikova, G. M.

2017-01-01

This article discusses the results of the introduction of computer-aided design NX by Siemens Plm Software to the classes of a higher education institution. The necessity of application of modern information technologies in teaching students of engineering profile and selection of a software product is substantiated. The author describes stages of the software module study in relation to some specific courses, considers the features of NX software, which require the creation of standard and unified product databases. The article also gives examples of research carried out by the students with the various software modules.

Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

2015-03-01

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

Management Aspects of Software Maintenance.

DTIC Science & Technology

1984-09-01

educated in * the complex nature of software maintenance to be able to properly evaluate and manage the software maintenance effort. In this...maintenance and improvement may be called "software evolution". The soft- ware manager must be Educated in the complex nature cf soft- Iware maintenance to be...complaint of error or request for modification is also studied in order to determine what action needs tc be taken. 2. Define Objective and Approach :

Development of a Grid-Independent Geos-Chem Chemical Transport Model (v9-02) as an Atmospheric Chemistry Module for Earth System Models

NASA Technical Reports Server (NTRS)

Long, M. S.; Yantosca, R.; Nielsen, J. E; Keller, C. A.; Da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

2015-01-01

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOSChem scientific code, permitting the exact same GEOSChem code to be used as an ESM module or as a standalone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS- 5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

Digital Methodologies of Education Governance: Pearson plc and the Remediation of Methods

ERIC Educational Resources Information Center

Williamson, Ben

2016-01-01

This article analyses the rise of software systems in education governance, focusing on digital methods in the collection, calculation and circulation of educational data. It examines how software-mediated methods intervene in the ways educational institutions and actors are seen, known and acted upon through an analysis of the methodological…

IDEA: Identifying Design Principles in Educational Applets

ERIC Educational Resources Information Center

Underwood, Jody S.; Hoadley, Christopher; Lee, Hollylynne Stohl; Hollebrands, Karen; DiGiano, Chris; Renninger, K. Ann

2005-01-01

The Internet is increasingly being used as a medium for educational software in the form of miniature applications (e.g., applets) to explore concepts in a domain. One such effort in mathematics education, the Educational Software Components of Tomorrow (ESCOT) project, created 42 miniature applications each consisting of a context, a set of…

Inquiry into Turkey's Educational Technology, Governance, Situational Educational Policy: An Analysis

ERIC Educational Resources Information Center

Tolu, Hüseyin

2018-01-01

Investigating the sociology of educational technology can be approached through a series of deliberations based on the interaction between Free/Libre Open Source Software (FLOSS) and Proprietary Close Source Software (PCSS). This article consults public policy discourses of the Fatih project, which is the current educational technology project in…

Design and Implementation of a Software for Teaching Health Related Topics to Deaf Students: the First Experience in Iran

PubMed Central

Ahmadi, Maryam; Abbasi, Masoomeh; Bahaadinbeigy, Kambiz

2015-01-01

Introduction: Deaf are not able to communicate with other community members due to hearing impaired. Providing health care for deaf is more complex because of their communication problems. Multimedia tools can provide multiple tangible concepts (movie, subtitles, and sign language) for the deaf and hard of hearing. In this study, identify the priority health needs of deaf students in primary schools and health education software has been created. Method: Priority health needs and software requirements were identified through interviews with teachers in primary schools in Tehran. After training videos recorded, videos edited and the required software has been created in stages. Results: As a result, health care needs, including: health, dental, ear, nails, and hair care aids, washing hands and face, the corners of the bathroom. Expected Features of the software was including the use of sign language, lip reading, pictures, animations and simple and short subtitles. Discussion: Based on the results of interviews and interest of educators and students to using of educational software for deaf health problems, we can use this software to help Teachers and student’s families to education and promotion the health of deaf students for learn effectively. PMID:26005271

Design and implementation of a software for teaching health related topics to deaf students: the first experience in iran.

PubMed

Ahmadi, Maryam; Abbasi, Masoomeh; Bahaadinbeigy, Kambiz

2015-04-01

Deaf are not able to communicate with other community members due to hearing impaired. Providing health care for deaf is more complex because of their communication problems. Multimedia tools can provide multiple tangible concepts (movie, subtitles, and sign language) for the deaf and hard of hearing. In this study, identify the priority health needs of deaf students in primary schools and health education software has been created. Priority health needs and software requirements were identified through interviews with teachers in primary schools in Tehran. After training videos recorded, videos edited and the required software has been created in stages. As a result, health care needs, including: health, dental, ear, nails, and hair care aids, washing hands and face, the corners of the bathroom. Expected Features of the software was including the use of sign language, lip reading, pictures, animations and simple and short subtitles. Based on the results of interviews and interest of educators and students to using of educational software for deaf health problems, we can use this software to help Teachers and student's families to education and promotion the health of deaf students for learn effectively.

Mars Rock Rocknest 3 Imaged by Curiosity ChemCam

NASA Image and Video Library

2012-11-26

This view of a rock called Rocknest 3 combines two images taken by the Chemistry and Camera ChemCam instrument on the NASA Mars rover Curiosity and indicates five spots where ChemCam had hit the rock with laser pulses to check its composition.

Investigating Pharmacological Similarity by Charting Chemical Space.

PubMed

Buonfiglio, Rosa; Engkvist, Ola; Várkonyi, Péter; Henz, Astrid; Vikeved, Elisabet; Backlund, Anders; Kogej, Thierry

2015-11-23

In this study, biologically relevant areas of the chemical space were analyzed using ChemGPS-NP. This application enables comparing groups of ligands within a multidimensional space based on principle components derived from physicochemical descriptors. Also, 3D visualization of the ChemGPS-NP global map can be used to conveniently evaluate bioactive compound similarity and visually distinguish between different types or groups of compounds. To further establish ChemGPS-NP as a method to accurately represent the chemical space, a comparison with structure-based fingerprint has been performed. Interesting complementarities between the two descriptions of molecules were observed. It has been shown that the accuracy of describing molecules with physicochemical descriptors like in ChemGPS-NP is similar to the accuracy of structural fingerprints in retrieving bioactive molecules. Lastly, pharmacological similarity of structurally diverse compounds has been investigated in ChemGPS-NP space. These results further strengthen the case of using ChemGPS-NP as a tool to explore and visualize chemical space.

Development and Performance of the Modularized, High-performance Computing and Hybrid-architecture Capable GEOS-Chem Chemical Transport Model

NASA Astrophysics Data System (ADS)

Long, M. S.; Yantosca, R.; Nielsen, J.; Linford, J. C.; Keller, C. A.; Payer Sulprizio, M.; Jacob, D. J.

2014-12-01

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been reengineered to serve as a platform for a range of computational atmospheric chemistry science foci and applications. Development included modularization for coupling to general circulation and Earth system models (ESMs) and the adoption of co-processor capable atmospheric chemistry solvers. This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of GEOS-Chem scientific code to permit seamless transition from the GEOS-Chem stand-alone serial CTM to deployment as a coupled ESM module. In this manner, the continual stream of updates contributed by the CTM user community is automatically available for broader applications, which remain state-of-science and directly referenceable to the latest version of the standard GEOS-Chem CTM. These developments are now available as part of the standard version of the GEOS-Chem CTM. The system has been implemented as an atmospheric chemistry module within the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for weak and strong scalability and performance with a tropospheric oxidant-aerosol simulation. Results confirm that the GEOS-Chem chemical operator scales efficiently for any number of processes. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemical operator means that the relative cost goes down with increasing number of processes, making fine-scale resolution simulations possible.

Use of Cloud-Based Graphic Narrative Software in Medical Ethics Teaching

ERIC Educational Resources Information Center

Weber, Alan S.

2015-01-01

Although used as a common pedagogical tool in K-12 education, online graphic narrative ("comics") software has not generally been incorporated into advanced professional or technical education. This contribution reports preliminary data from a study on the use of cloud-based graphics software Pixton.com to teach basic medical ethics…

Why Faculty Did--And Did Not--Integrate Instructional Software in Their Undergraduate Classrooms

ERIC Educational Resources Information Center

Weston, Timothy J.

2005-01-01

Using a comparative case study approach, the researcher followed 13 instructors for 2 years as they attempted to integrate the Visible Human Dissector, an educational software program, into their undergraduate anatomy courses. Instructors were motivated to use the software as a supplement for limited educational resources and because of its…

Do We Really Know What Makes Educational Software Effective? A Call for Empirical Research on Effectiveness.

ERIC Educational Resources Information Center

Jolicoeur, Karen; Berger, Dale E.

1986-01-01

Examination of methods used by two software review services in evaluating microcomputer courseware--EPIE (Educational Products Information Exchange) and MicroSIFT (Microcomputer Software and Information for Teachers)--found low correlations between their recommendations for 82 programs. This lack of agreement casts doubts on the usefulness of…

CIP's Eighth Annual Educational Software Contest: The Winners.

ERIC Educational Resources Information Center

Donnelly, Denis

1997-01-01

Announces the winners of an annual software contest for innovative software in physics education. Winning entries include an application to help students visualize the origin of energy bands in a solid, a package on the radioastronomy of pulsars, and a school-level science simulation program. Also includes student winners, honorable mentions,…

The Software Problem.

ERIC Educational Resources Information Center

Walker, Decker F.

This paper addresses the reasons that it is difficult to find good educational software and proposes measures for coping with this problem. The fundamental problem is a shortange of educational software that can be used as a major part of the teaching of academic subjects in elementary and secondary schools--a shortage that is both the effect and…

An Ontology for Software Engineering Education

ERIC Educational Resources Information Center

Ling, Thong Chee; Jusoh, Yusmadi Yah; Adbullah, Rusli; Alwi, Nor Hayati

2013-01-01

Software agents communicate using ontology. It is important to build an ontology for specific domain such as Software Engineering Education. Building an ontology from scratch is not only hard, but also incur much time and cost. This study aims to propose an ontology through adaptation of the existing ontology which is originally built based on a…

Understanding Expertise-Based Training Effects on the Software Evaluation Process of Mathematics Education Teachers

ERIC Educational Resources Information Center

Incikabi, Lutfi; Sancar Tokmak, Hatice

2012-01-01

This case study examined the educational software evaluation processes of pre-service teachers who attended either expertise-based training (XBT) or traditional training in conjunction with a Software-Evaluation checklist. Forty-three mathematics teacher candidates and three experts participated in the study. All participants evaluated educational…

Mathcad in the Chemistry Curriculum Symbolic Software in the Chemistry Curriculum

NASA Astrophysics Data System (ADS)

Zielinski, Theresa Julia

2000-05-01

Physical chemistry is such a broad discipline that the topics we expect average students to complete in two semesters usually exceed their ability for meaningful learning. Consequently, the number and kind of topics and the efficiency with which students can learn them are important concerns. What topics are essential and what can we do to provide efficient and effective access to those topics? How do we accommodate the fact that students come to upper-division chemistry courses with a variety of nonuniformly distributed skills, a bit of calculus, and some physics studied one or more years before physical chemistry? The critical balance between depth and breadth of learning in courses and curricula may be achieved through appropriate use of technology and especially through the use of symbolic mathematics software. Software programs such as Mathcad, Mathematica, and Maple, however, have learning curves that diminish their effectiveness for novices. There are several ways to address the learning curve conundrum. First, basic instruction in the software provided during laboratory sessions should be followed by requiring laboratory reports that use the software. Second, one should assign weekly homework that requires the software and builds student skills within the discipline and with the software. Third, a complementary method, supported by this column, is to provide students with Mathcad worksheets or templates that focus on one set of related concepts and incorporate a variety of features of the software that they are to use to learn chemistry. In this column we focus on two significant topics for young chemists. The first is curve-fitting and the statistical analysis of the fitting parameters. The second is the analysis of the rotation/vibration spectrum of a diatomic molecule, HCl. A broad spectrum of Mathcad documents exists for teaching chemistry. One collection of 50 documents can be found at http://www.monmouth.edu/~tzielins/mathcad/Lists/index.htm. Another collection of peer-reviewed documents is developing through this column at the JCE Internet Web site, http://jchemed.chem.wisc.edu/JCEWWW/Features/ McadInChem/index.html. With this column we add three peer-reviewed and tested Mathcad documents to the JCE site. In Linear Least-Squares Regression, Sidney H. Young and Andrzej Wierzbicki demonstrate various implicit and explicit methods for determining the slope and intercept of the regression line for experimental data. The document shows how to determine the standard deviation for the slope, the intercept, and the standard deviation of the overall fit. Students are next given the opportunity to examine the confidence level for the fit through the Student's t-test. Examination of the residuals of the fit leads students to explore the possibility of rejecting points in a set of data. The document concludes with a discussion of and practice with adding a quadratic term to create a polynomial fit to a set of data and how to determine if the quadratic term is statistically significant. There is full documentation of the various steps used throughout the exposition of the statistical concepts. Although the statistical methods presented in this worksheet are generally accessible to average physical chemistry students, an instructor would be needed to explain the finer points of the matrix methods used in some sections of the worksheet. The worksheet is accompanied by a set of data for students to use to practice the techniques presented. It would be worthwhile for students to spend one or two laboratory periods learning to use the concepts presented and then to apply them to experimental data they have collected for themselves. Any linear or linearizable data set would be appropriate for use with this Mathcad worksheet. Alternatively, instructors may select sections of the document suited to the skill level of their students and the laboratory tasks at hand. In a second Mathcad document, Non-Linear Least-Squares Regression, Young and Wierzbicki introduce the basic concepts of nonlinear curve-fitting and develop the techniques needed to fit a variety of mathematical functions to experimental data. This approach is especially important when mathematical models for chemical processes cannot be linearized. In Mathcad the Levenberg-Marquardt algorithm is used to determine the best fitting parameters for a particular mathematical model. As in linear least-squares, the goal of the fitting process is to find the values for the fitting parameters that minimize the sum of the squares of the deviations between the data and the mathematical model. Students are asked to determine the fitting parameters, use the Hessian matrix to compute the standard deviation of the fitting parameters, test for the significance of the parameters using Student's t-test, use residual analysis to test for data points to remove, and repeat the calculations for another set of data. The nonlinear least-squares procedure follows closely on the pattern set up for linear least-squares by the same authors (see above). If students master the linear least-squares worksheet content they will be able to master the nonlinear least-squares technique (see also refs 1, 2). In the third document, The Analysis of the Vibrational Spectrum of a Linear Molecule by Richard Schwenz, William Polik, and Sidney Young, the authors build on the concepts presented in the curve fitting worksheets described above. This vibrational analysis document, which supports a classic experiment performed in the physical chemistry laboratory, shows how a Mathcad worksheet can increase the efficiency by which a set of complicated manipulations for data reduction can be made more accessible for students. The increase in efficiency frees up time for students to develop a fuller understanding of the physical chemistry concepts important to the interpretation of spectra and understanding of bond vibrations in general. The analysis of the vibration/rotation spectrum for a linear molecule worksheet builds on the rich literature for this topic (3). Before analyzing their own spectral data, students practice and learn the concepts and methods of the HCl spectral analysis by using the fundamental and first harmonic vibrational frequencies provided by the authors. This approach has a fundamental pedagogical advantage. Most explanations in laboratory texts are very concise and lack mathematical details required by average students. This Mathcad worksheet acts as a tutor; it guides students through the essential concepts for data reduction and lets them focus on learning important spectroscopic concepts. The Mathcad worksheet is amply annotated. Students who have moderate skill with the software and have learned about regression analysis from the curve-fitting worksheets described in this column will be able to complete and understand their analysis of the IR spectrum of HCl. The three Mathcad worksheets described here stretch the physical chemistry curriculum by presenting important topics in forms that students can use with only moderate Mathcad skills. The documents facilitate learning by giving students opportunities to interact with the material in meaningful ways in addition to using the documents as sources of techniques for building their own data-reduction worksheets. However, working through these Mathcad worksheets is not a trivial task for the average student. Support needs to be provided by the instructor to ease students through more advanced mathematical and Mathcad processes. These worksheets raise the question of how much we can ask diligent students to do in one course and how much time they need to spend to master the essential concepts of that course. The Mathcad documents and associated PDF versions are available at the JCE Internet WWW site. The Mathcad documents require Mathcad version 6.0 or higher and the PDF files require Adobe Acrobat. Every effort has been made to make the documents fully compatible across the various Mathcad versions. Users may need to refer to Mathcad manuals for functions that vary with the Mathcad version number. Literature Cited 1. Bevington, P. R. Data Reduction and Error Analysis for the Physical Sciences; McGraw-Hill: New York, 1969. 2. Zielinski, T. J.; Allendoerfer, R. D. J. Chem. Educ. 1997, 74, 1001. 3. Schwenz, R. W.; Polik, W. F. J. Chem. Educ. 1999, 76, 1302.

NASA Tech Briefs, December 2007

NASA Technical Reports Server (NTRS)

2007-01-01

Topics include: Ka-Band TWT High-Efficiency Power Combiner for High-Rate Data Transmission; Reusable, Extensible High-Level Data-Distribution Concept; Processing Satellite Imagery To Detect Waste Tire Piles; Monitoring by Use of Clusters of Sensor-Data Vectors; Circuit and Method for Communication Over DC Power Line; Switched Band-Pass Filters for Adaptive Transceivers; Noncoherent DTTLs for Symbol Synchronization; High-Voltage Power Supply With Fast Rise and Fall Times; Waveguide Calibrator for Multi-Element Probe Calibration; Four-Way Ka-Band Power Combiner; Loss-of-Control-Inhibitor Systems for Aircraft; Improved Underwater Excitation-Emission Matrix Fluorometer; Metrology Camera System Using Two-Color Interferometry; Design and Fabrication of High-Efficiency CMOS/CCD Imagers; Foam Core Shielding for Spacecraft CHEM-Based Self-Deploying Planetary Storage Tanks Sequestration of Single-Walled Carbon Nanotubes in a Polymer PPC750 Performance Monitor Application-Program-Installer Builder Using Visual Odometry to Estimate Position and Attitude Design and Data Management System Simple, Script-Based Science Processing Archive Automated Rocket Propulsion Test Management Online Remote Sensing Interface Fusing Image Data for Calculating Position of an Object Implementation of a Point Algorithm for Real-Time Convex Optimization Handling Input and Output for COAMPS Modeling and Grid Generation of Iced Airfoils Automated Identification of Nucleotide Sequences Balloon Design Software Rocket Science 101 Interactive Educational Program Creep Forming of Carbon-Reinforced Ceramic-Matrix Composites Dog-Bone Horns for Piezoelectric Ultrasonic/Sonic Actuators Benchtop Detection of Proteins Recombinant Collagenlike Proteins Remote Sensing of Parasitic Nematodes in Plants Direct Coupling From WGM Resonator Disks to Photodetectors Using Digital Radiography To Image Liquid Nitrogen in Voids Multiple-Parameter, Low-False-Alarm Fire-Detection Systems Mosaic-Detector-Based Fluorescence Spectral Imager Plasmoid Thruster for High Specific-Impulse Propulsion Analysis Method for Quantifying Vehicle Design Goals Improved Tracking of Targets by Cameras on a Mars Rover Sample Caching Subsystem Multistage Passive Cooler for Spaceborne Instruments GVIPS Models and Software Stowable Energy-Absorbing Rocker-Bogie Suspensions

SSRP: Software for Problem Solving and Inquiry in Grades K-4. Ohio SchoolNet. ENC Focus.

ERIC Educational Resources Information Center

Harris, Julia, Ed.

1997-01-01

The number and range of instructional resources in mathematics and science education can be overwhelming to educators. The chief mission of The Eisenhower National Clearinghouse for Mathematics and Science Education (ENC) is to help educators sort through the confusion by identifying relevant resources such as print materials, software, kits, and…

Direct Methanol Fuel Cell Battery Replacement Program

DTIC Science & Technology

2011-04-11

Matthey PtRu in operating direct methanol fuel cells” Phys. Chem. Chem. Phys., 10, 6430-6437 (2008) 2. Harry Rivera, Jamie S. Lawton , David E. Budil and...Phys. Chem. B, 112, (29) 8542-8548 (2008) 3. Jamie S. Lawton , Eugene S. Smotkin and David E. Budil, “ESR Investigation of Microviscosity, Microscopic

Biological and Catalytic Conversion of Sugars and Lignin Publications |

Science.gov Websites

mechanism of free and cellulosomal enzyme synergy, ACS Sustainable Chem. Eng. Evaluation of clean Free Energy, J. Amer. Chem. Soc. Process Design and Economics for the Conversion of Lignocellulosic Processive Cellulase with Multiple Absolute Binding Free Energy Methods, J. Biol. Chem. Optimizing Nucleus

Synergy of SAM and ChemCam instruments (Curiosity Rover) to Search for Organic Matter at Mars

NASA Astrophysics Data System (ADS)

Dequaire, T.; Coll, P.; Szopa, C.; Maurice, S.; Mangold, N.

2014-07-01

This work proposes to determine ChemCam capabilities to detect organic molecules in the martian rocks, by coupling LIBS and passive spectroscopy using the ChemCam testbed (IRAP) in order to select at best the samples analyzed by the SAM instrument.

On the equivalence of LIST and DIIS methods for convergence acceleration

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

Garza, Alejandro J.; Scuseria, Gustavo E.

2015-04-28

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

Pulsed Photolytic Density Scaling Experiment for BiF

DTIC Science & Technology

1989-05-01

on Lasers 86, ed. W. B. Lacina, Soc. for Opt. and Quantum Electronics, STS Press. 281 (1987). 9a. R. F. Heidner, H . Helvajian , J. S. Holloway, and J. B...Koffend, J. Chem. Phys. 84, 2137 (1986). 9b. H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem. Phys. (in press). 10. J. B. Koffend and R. F...C. E. Gardner, and R. F. Heidner, J. Chem. Phys. 83, 2904 (1985). 13. R. F. Heidner, H . Helvajian , and J. B. Koffend, J. Chem. Phys. 87, 520 (1987

Reactive Removal of BiF Ground State

DTIC Science & Technology

1990-09-28

1978). 3. W E. Jones and T D. McLean, J. Mol. Spectrosc. 90, 481 (1981). 4. R. E Heidner, H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem...Phys. 84, 2137 (1986). 5. C. R. Jones and H . P. Broida, J. Chem. Phys. 60, 4369 (1974). 6. H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem...Phys. Rev. A6, 631 (1972). 27. H . Hotop and W C. Lineberger, J. Phys. Chem. Ref. Data 4, 539 (1985). 28. J.M. Herbelin, Conf. Proc., Intl. Gonf. on

Photoelectronic Properties of Ternary Niobium Oxides.

DTIC Science & Technology

1980-09-01

K . /Dwi ght ,. 1 d N0,OO0l4-77-C-0387 B . PERFORMING ORGAbi)ATi0N NAME AND ADZRESS 10. PROGRAM ELEMENT. PROIECT. TASK00 Po soArn odAREA a WORK UNIT...Kershaw, R.; Dwight, K .; Wold, A. J. Solid State Chem., 1979, 27, 307. 6. Salmon, 0. N.*J. Phys. Chem., 1961, 65, 550. 7. Koenitzer, J.; Khazai, B ...Ann. Rev. Phys. Chem., 197F, 29, 189. 10. Hormadaly, J.; Subbarao , S. N.; Kershaw, R.; Dwight, K .; Wold, A. J. Solid State Chem., to be published. 1.1

The Computer Literacy Act, H.R. 3750 and The National Educational Software Act, H.R. 4628. Hearing before the Subcommittee on Science, Research and Technology of the Committee on Science and Technology, House of Representatives, Ninety-Eighth Congress, Second Session, June 5, 1984. No. 107.

ERIC Educational Resources Information Center

Congress of the U.S., Washington, DC. House Committee on Science and Technology.

This legislative report offers testimony and related materials concerning two bills that address the issues of the computer in the classroom as an educational tool, access to computers, teacher training, and software development through the establishment of a National Computer Educational Software Corporation. Testimony of the following witnesses…

The Effective Use of Professional Software in an Undergraduate Mining Engineering Curriculum

ERIC Educational Resources Information Center

Kecojevic, Vladislav; Bise, Christopher; Haight, Joel

2005-01-01

The use of professional software is an integral part of a student's education in the mining engineering curriculum at The Pennsylvania State University. Even though mining engineering represents a limited market across U.S. educational institutions, the goal still exists for using this type of software to enrich the learning environment with…

Are Future Teachers Methodically Trained to Distinguish Good from Bad Educational Software?

ERIC Educational Resources Information Center

Pjanic, Karmelita; Hamzabegovic, Jasna

2016-01-01

In the era of information technology and general digitization of society, invasion of every kind of software is evident. No matter how laudable is the existence and development of educational software, taking into account its role, its quality and whether it achieves the desired goal is very important. In addition to programming experts it is…

An Educational Software for Simulating the Sample Size of Molecular Marker Experiments

ERIC Educational Resources Information Center

Helms, T. C.; Doetkott, C.

2007-01-01

We developed educational software to show graduate students how to plan molecular marker experiments. These computer simulations give the students feedback on the precision of their experiments. The objective of the software was to show students using a hands-on approach how: (1) environmental variation influences the range of the estimates of the…

Educational Software for Mapping Quantitative Trait Loci (QTL)

ERIC Educational Resources Information Center

Helms, T. C.; Doetkott, C.

2007-01-01

This educational software was developed to aid teachers and students in their understanding of how the process of identifying the most likely quantitative trait loci (QTL) position is determined between two flanking DNA markers. The objective of the software that we developed was to: (1) show how a QTL is mapped to a position on a chromosome using…

Capturing Your Students' Attention is Easier with this Month's Software Selections. Blue Ribbon Reviews

ERIC Educational Resources Information Center

Lindroth, Linda

2005-01-01

This article describes new presentation tools and game shows that can make the classroom into a learning stage. RM Easiteach Studio, a presentation software from RM Educational Software, provides teaching tools for use on any interactive whiteboard. Classroom Jeopardy[R] from Educational Insights includes a scoreboard/base control unit, three…

Screen Design Principles of Computer-Aided Instructional Software for Elementary School Students

ERIC Educational Resources Information Center

Berrin, Atiker; Turan, Bülent Onur

2017-01-01

This study aims to present primary school students' views about current educational software interfaces, and to propose principles for educational software screens. The study was carried out with a general screening model. Sample group of the study consisted of sixth grade students in Sehit Ögretmen Hasan Akan Elementary School. In this context,…

Is There Such a Thing as Free Software? The Pros and Cons of Open-Source Software

ERIC Educational Resources Information Center

Trappler, Thomas J.

2009-01-01

Today's higher education environment is marked by heightened accountability and decreased budgets. In such an environment, no higher education institution can afford to ignore alternative approaches that could result in more effective and less costly solutions. Open-source software (OSS) can serve as a viable alternative to traditional proprietary…

A Guideline of Using Case Method in Software Engineering Courses

ERIC Educational Resources Information Center

Zainal, Dzulaiha Aryanee Putri; Razali, Rozilawati; Shukur, Zarina

2014-01-01

Software Engineering (SE) education has been reported to fall short in producing high quality software engineers. In seeking alternative solutions, Case Method (CM) is regarded as having potential to solve the issue. CM is a teaching and learning (T&L) method that has been found to be effective in Social Science education. In principle,…

Rovibrational Quantum Dynamics of the Methane-Water Dimer

NASA Astrophysics Data System (ADS)

Sarka, János; Császár, Attila; Mátyus, Edit

2017-06-01

The challenging quantum dynamical description of the CH_4.H_2O complex has been solved variationally to provide theoretical explanation and assignment to the high-resolution spectroscopic measurements of the methane-water dimer carried out some twenty years ago. The computational results are in excellent agreement with the reported experimental transitions and the experimentally observed reversed rovibrational sequences, i.e., formally negative rotational excitation energies, are also obtained in the computations. In order to better understand the origin of these peculiar features in the energy-level spectrum, we studied all four possible combinations of the light and heavy isotopologues of methane and water and analyzed their rovibrational states using two limiting model systems: the rigidly rotating (RR) molecule and the coupled rotor (CR) system corresponding to the coupling of the two rotating monomers. All rovibrational quantum dynamical computations^{a,c} were carried out with rigid monomers and J = 0,1,2 total angular momentum quantum numbers using the fourth-age quantum chemical code GENIUSH and two different methane-water potential energy surfaces (PES). The numerical and formal analysis of the wave functions give insight into a fascinating complex world worth for further theoretical and experimental inquiries. J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales and E. Mátyus, Phys. Chem. Chem. Phys. 18, 22816 (2016). L. Dore, R. C. Cohen, C. A. Schmuttenmaer, K. L. Busarow, M. J. Elrod, J. G. Loeser and R. J. Saykally, J. Chem. Phys. 100, 863 (1994). J. Sarka, A. G. Császár and E. Mátyus, Phys. Chem. Chem. Phys. accepted for publication (2017).} E. Mátyus, G. Czakó and A. G. Császár, J. Chem. Phys. 130, 134112 (2009). C. Fábri, E. Mátyus and A. G. Császár, J. Chem. Phys. 134, 074105 (2011). O. Akin-Ojo and K. Szalewicz, J. Chem. Phys. 123, 134311 (2005). C. Qu, R. Conte, P. L. Houston and J. M. Bowman, Phys. Chem. Chem. Phys. 17, 8172 (2015).

78 FR 25369 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-01

... at chem-mill areas on the crown skin panels. This AD requires repetitive inspections for cracking of the fuselage skin at certain locations at chem-mill areas, and repair if necessary. We are issuing this AD to detect and correct fatigue cracking of the skin panel at the specified chem-mill step...

77 FR 57536 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-18

... chem-mill areas on the crown skin panels. This proposed AD would require repetitive inspections for cracking of the fuselage skin at certain locations at chem-mill areas, and repair if necessary. We are proposing this AD to detect and correct fatigue cracking of the skin panel at the specified chem-mill step...

77 FR 48423 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-14

... Company Model 737-500 series airplanes. This AD was prompted by reports of chem-mill step cracking on the aft lower lobe fuselage skins. This AD requires inspections of the fuselage skin at the chem- mill... 22686). That NPRM proposed to require inspections of the fuselage skin at the chem-mill steps, and...

Engineering Analysis in the Chem-E-Car Competition

ERIC Educational Resources Information Center

Lewis, Randy S.; Moshfeghian, Aliakbar; Madihally, Sundararajan V.

2006-01-01

The AIChE Chem-E-Car competition provides students an opportunity to demonstrate their design and teamwork skills. Engineering analysis is not required at the national competition and is often not applied. This work describes an engineering analysis of a Chem-E-Car to predict the distance traveled by the car. Engineering analysis is advantageous…

77 FR 47427 - Accreditation and Approval of Chem Gas International LLC, as a Commercial Gauger and Laboratory

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-08

... Chem Gas International LLC, as a Commercial Gauger and Laboratory AGENCY: U.S. Customs and Border Protection, Department of Homeland Security. ACTION: Notice of accreditation and approval of Chem Gas... Gas International LLC, as commercial gauger and laboratory became effective on October 19, 2011. The...

Improving Collaborative Learning in Online Software Engineering Education

ERIC Educational Resources Information Center

Neill, Colin J.; DeFranco, Joanna F.; Sangwan, Raghvinder S.

2017-01-01

Team projects are commonplace in software engineering education. They address a key educational objective, provide students critical experience relevant to their future careers, allow instructors to set problems of greater scale and complexity than could be tackled individually, and are a vehicle for socially constructed learning. While all…

The Educational Software/Website Effectiveness Survey

ERIC Educational Resources Information Center

Furner, Joseph M.; Daigle, Debra

2004-01-01

In today's growing technological age of educational software and interactive Internet teaching/learning websites, it is important to note that educators must take the time to see that the interactive electronic experiences their students are involved meet the appropriate standards, hence been evaluated. This article provides the readers with an…

Supporting geoscience with graphical-user-interface Internet tools for the Macintosh

NASA Astrophysics Data System (ADS)

Robin, Bernard

1995-07-01

This paper describes a suite of Macintosh graphical-user-interface (GUI) software programs that can be used in conjunction with the Internet to support geoscience education. These software programs allow science educators to access and retrieve a large body of resources from an increasing number of network sites, taking advantage of the intuitive, simple-to-use Macintosh operating system. With these tools, educators easily can locate, download, and exchange not only text files but also sound resources, video movie clips, and software application files from their desktop computers. Another major advantage of these software tools is that they are available at no cost and may be distributed freely. The following GUI software tools are described including examples of how they can be used in an educational setting: ∗ Eudora—an e-mail program ∗ NewsWatcher—a newsreader ∗ TurboGopher—a Gopher program ∗ Fetch—a software application for easy File Transfer Protocol (FTP) ∗ NCSA Mosaic—a worldwide hypertext browsing program. An explosive growth of online archives currently is underway as new electronic sites are being added continuously to the Internet. Many of these resources may be of interest to science educators who learn they can share not only ASCII text files, but also graphic image files, sound resources, QuickTime movie clips, and hypermedia projects with colleagues from locations around the world. These powerful, yet simple to learn GUI software tools are providing a revolution in how knowledge can be accessed, retrieved, and shared.

Chemerin15 inhibits neutrophil-mediated vascular inflammation and myocardial ischemia-reperfusion injury through ChemR23

PubMed Central

Cash, Jenna L; Bena, Stefania; Headland, Sarah E; McArthur, Simon; Brancaleone, Vincenzo; Perretti, Mauro

2013-01-01

Neutrophil activation and adhesion must be tightly controlled to prevent complications associated with excessive inflammatory responses. The role of the anti-inflammatory peptide chemerin15 (C15) and the receptor ChemR23 in neutrophil physiology is unknown. Here, we report that ChemR23 is expressed in neutrophil granules and rapidly upregulated upon neutrophil activation. C15 inhibits integrin activation and clustering, reducing neutrophil adhesion and chemotaxis in vitro. In the inflamed microvasculature, C15 rapidly modulates neutrophil physiology inducing adherent cell detachment from the inflamed endothelium, while reducing neutrophil recruitment and heart damage in a murine myocardial infarction model. These effects are mediated through ChemR23. We identify the C15/ChemR23 pathway as a new regulator and thus therapeutic target in neutrophil-driven pathologies. PMID:23999103

Software Engineering Education Directory

DTIC Science & Technology

1990-04-01

and Engineering (CMSC 735) Codes: GPEV2 * Textiooks: IEEE Tutoria on Models and Metrics for Software Management and Engameeing by Basi, Victor R...Software Engineering (Comp 227) Codes: GPRY5 Textbooks: IEEE Tutoria on Software Design Techniques by Freeman, Peter and Wasserman, Anthony 1. Software

A Mechanistic Study of the Influence of Proton Transfer Processes on the Behavior of Thiol/Disulfide Redox Couples

DTIC Science & Technology

1998-06-29

acidic than its cation radical, McMT4*. Bordwell et al.20 have discussed the relative acidities of thiols (pKnA)and their cation radicals (PKHA+-), and...15) Bordwell , F. G. Ace. Chem. Res. 1988, 21, 456. 16) Parker, V. D.; Tilset, M. J. Am. Chem. Soc. 1988,110, 1649. 17) Bordwell , F. G.; Bausch, M. J...J. Am. Chem. Soc. 1986,108, 2473. 18) Bordwell , F. G.; Cheng, J.-P. J. Am. Chem. Soc. 1989,111, 1792. 19) Parker, V. D.; Handoo, K. L.; Roness, F

Photoelectron Spectroscopy of CdSe Nanocrystals in the Gas Phase: A Direct Measure of the Evanescent Electron Wave Function of Quantum Dots

DTIC Science & Technology

2013-01-01

11) Kim, S.; Fisher, B.; Eisler , H.-J.; Bawendi, M. J. Am. Chem. Soc. 2003, 125, 11466−11467. (12) Dabbousi, B. O.; Mikulec, F. V; Heine, J. R...Chem. 1982, 2291−2293. (34) Spanhel, L.; Haase, M.; Weller, H.; Henglein, A. J. Am. Chem. Soc. 1987 , 5649−5655. (35) Spanhel, L.; Weller, H...Henglein, A. J. Am. Chem. Soc. 1987 , 6632−6635. (36) Berglund, C. N.; Spicer, W. E. Phys. Rev. 1964, 136, 1030−1044. (37) Liu, P.; Ziemann, P. J.; Kittelson

Comparing the Predictive Capabilities of Level Three EVM Cost Data with Level Five EVM Cost Data

DTIC Science & Technology

2014-03-27

Management (EVM) Data Manual , 2008). Performance Assessments and Root Cause Analysis (PARCA) directly oversees EVM- CR. A contractor must submit seven...Massive Ordance Penetrator (F33657-99-D-0028) 126 66 17 9 7 Chem Demil - CMA (DAAA09-97-C-0025) 2494 1520 63 19 9 Chem Demil - CMA (DACA87-89-C-0076) 441...Engagement Capability N00024-05-C-5100 1 50 Army Chem Demil - CMA DACA87-89-C-0076 0 1 Army Chem Demil - CMA DAAA09-97-C-0025 1 2 Navy DDG 1000 - ZUMWALT

The Role of Organizational Sub-Cultures in Higher Education Adoption of Open Source Software (OSS) for Teaching/Learning

ERIC Educational Resources Information Center

Williams van Rooij, Shahron

2010-01-01

This paper contrasts the arguments offered in the literature advocating the adoption of open source software (OSS)--software delivered with its source code--for teaching and learning applications, with the reality of limited enterprise-wide deployment of those applications in U.S. higher education. Drawing on the fields of organizational…

An automated approach to Litchfield and Wilcoxon's evaluation of dose–effect experiments using the R package LW1949

USGS Publications Warehouse

Adams, Jean V.; Slaght, Karen; Boogaard, Michael A.

2016-01-01

The authors developed a package, LW1949, for use with the statistical software R to automatically carry out the manual steps of Litchfield and Wilcoxon's method of evaluating dose–effect experiments. The LW1949 package consistently finds the best fitting dose–effect relation by minimizing the chi-squared statistic of the observed and expected number of affected individuals and substantially speeds up the line-fitting process and other calculations that Litchfield and Wilcoxon originally carried out by hand. Environ Toxicol Chem 2016;9999:1–4. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work and, as such, is in the public domain in the United States of America.

ScrubChem: Cleaning of PubChem Bioassay Data to Create Diverse and Massive Bioactivity Datasets for Use in Modeling Applications (SOT)

EPA Science Inventory

The PubChem Bioassay database is a non-curated public repository with bioactivity data from 64 sources, including: ChEMBL, BindingDb, DrugBank, Tox21, NIH Molecular Libraries Screening Program, and various academic, government, and industrial contributors. However, this data is d...

Supramolecular Polymers with Orthogonal Functionality

DTIC Science & Technology

2014-12-11

Weder, C. J. Am. Chem. Soc. 2014, 136, 10493−10498. (17) Burnworth, M.; Tang , L.; Kumpfer, J. R.; Duncan, A. J.; Beyer, F. L.; Fiore, G. L.; Rowan, S. J...J. Am. Chem. Soc. 2005, 127, 2913−2921. (29) Holyer, R. H.; Hubbard, C. D.; Kettle, S. F. A.; Wilkins , R. G. Inorg. Chem. 1966, 5, 622−625. (30

Cyber-Ed.

ERIC Educational Resources Information Center

Ruben, Barbara

1994-01-01

Reviews a number of interactive environmental computer education networks and software packages. Computer networks include National Geographic Kids Network, Global Lab, and Global Rivers Environmental Education Network. Computer software involve environmental decision making, simulation games, tropical rainforests, the ocean, the greenhouse…

Just for Fun: Using Programming Games in Software Programming Training and Education--A Field Study of IBM Robocode Community

ERIC Educational Resources Information Center

Long, Ju

2007-01-01

Improving learning effectiveness has always been a constant challenge in software education and training. One of the primary tasks educators face is to motivate learners to perform to their best abilities. Using computer games is one means to encourage learners to learn (Klawe, 1994). When games are used in general education, they could enhance…

Requirements for prototyping an educational electronic health record: experiences and future directions.

PubMed

Kushniruk, Andre; Borycki, Elizabeth; Kuo, Mu-Hsing; Parapini, Eric; Wang, Shu Lin; Ho, Kendall

2014-01-01

Electronic health records and related technologies are being increasingly deployed throughout the world. It is expected that upon graduation health professionals will be able to use these technologies in effective and efficient ways. However, educating health professional students about such technologies has lagged behind. There is a need for software that will allow medical, nursing and health informatics students access to this important software to learn how it works and how to use it effectively. Furthermore, electronic health record educational software that is accessed should provide a range of functions including allowing instructors to build patient cases. Such software should also allow for simulation of a course of a patient's stay and the ability to allow instructors to monitor student use of electronic health records. In this paper we describe our work in developing the requirements for an educational electronic health record to support education about this important technology. We also describe a prototype system being developed based on the requirements gathered.

A New Approach to Developing Interactive Software Modules Through Graduate Education

NASA Astrophysics Data System (ADS)

Sanders, Nathan E.; Faesi, Chris; Goodman, Alyssa A.

2014-06-01

Educational technology has attained significant importance as a mechanism for supporting experiential learning of science concepts. However, the growth of this mechanism is limited by the significant time and technical expertise needed to develop such products, particularly in specialized fields of science. We sought to test whether interactive, educational, online software modules can be developed effectively by students as a curriculum component of an advanced science course. We discuss a set of 15 such modules developed by Harvard University graduate students to demonstrate various concepts related to astronomy and physics. Their successful development of these modules demonstrates that online software tools for education and outreach on specialized topics can be produced while simultaneously fulfilling project-based learning objectives. We describe a set of technologies suitable for module development and present in detail four examples of modules developed by the students. We offer recommendations for incorporating educational software development within a graduate curriculum and conclude by discussing the relevance of this novel approach to new online learning environments like edX.

The Future of the Web, Intelligent Devices, and Education.

ERIC Educational Resources Information Center

Strauss, Howard

1999-01-01

Examines past trends in hardware, software, networking, and education, in an attempt to determine where they are going and what their broad implications might be. Speculates on what will replace the World Wide Web. Describes new applications and telematons along with a new paradigm for education called SMILE (Software-Managed Instruction,…

Adopting Free and Open Source Software (FOSS) in Education

ERIC Educational Resources Information Center

Gupta, Deepty; Surbhi

2018-01-01

Information and Communication Technology (ICT) has provided the better learning opportunities to the present teachers and learners across the world. In the era of internet, many educational resources are free and lot of free softwares are also available. In our country the basic operating system used in educational institutions are proprietary in…

Examining the Influence of Educational Mobile Application Software on Students' Technology Literacy

ERIC Educational Resources Information Center

Twu, Ming-Lii

2017-01-01

The purpose of this mixed methods study was to employ the International Society for Technology in Education (ISTE) Standards for Students as taxonomy to classify educational mobile application (app) software into seven categories and empirically examine the influence on students' technology literacy. A purposeful sample of fifth grade core subject…

Developing Digital Competences Using an Educational Software. A Pedagogical Research

ERIC Educational Resources Information Center

Magdas, Ioana; Bontea, Timea

2011-01-01

Many teachers and people in educational institutions consider it necessary to prepare children for living in a computerized society. The Internet offers an incredible number of opportunities for teachers. The Web offer of e-learning open source platforms reached an impressive configuration. In this article, we present an educational software for…

Computer Game Theories for Designing Motivating Educational Software: A Survey Study

ERIC Educational Resources Information Center

Ang, Chee Siang; Rao, G. S. V. Radha Krishna

2008-01-01

The purpose of this study is to evaluate computer game theories for educational software. We propose a framework for designing engaging educational games based on contemporary game studies which includes ludology and narratology. Ludology focuses on the study of computer games as play and game activities, while narratology revolves around the…

You Cannot Do This Alone! Increasing Task Interdependence in Cooperative Educational Videogames to Encourage Collaboration

ERIC Educational Resources Information Center

Nebel, Steve; Schneider, Sascha; Beege, Maik; Kolda, Franziska; Mackiewicz, Valerie; Rey, Günter Daniel

2017-01-01

Complex, multimedia software such as educational videogames offer a wide range of elements to modify learner behavior. The adjustment of such software might support learning, especially in complex settings like collaborative or cooperative scenarios. Coming from a theoretical background of educational psychology, our experiment seeks to implement…

Empowering Teachers to Create Educational Software: A Constructivist Approach Utilizing Etoys, Pair Programming and Cognitive Apprenticeship

ERIC Educational Resources Information Center

Lee, Young-Jin

2011-01-01

This study investigates whether a visual programming environment called Etoys could enable teachers to create software applications meeting their own instructional needs. Twenty-four teachers who participated in the study successfully developed their own educational computer programs in the educational technology course employing cognitive…

World Workshop on Oral Medicine VI: Utilization of Oral Medicine-specific software for support of clinical care, research, and education: current status and strategy for broader implementation.

PubMed

Brailo, Vlaho; Firriolo, Francis John; Tanaka, Takako Imai; Varoni, Elena; Sykes, Rosemary; McCullough, Michael; Hua, Hong; Sklavounou, Alexandra; Jensen, Siri Beier; Lockhart, Peter B; Mattsson, Ulf; Jontell, Mats

2015-08-01

To assess the current scope and status of Oral Medicine-specific software (OMSS) utilized to support clinical care, research, and education in Oral Medicine and to propose a strategy for broader implementation of OMSS within the global Oral Medicine community. An invitation letter explaining the objectives was sent to the global Oral Medicine community. Respondents were interviewed to obtain information about different aspects of OMSS functionality. Ten OMSS tools were identified. Four were being used for clinical care, one was being used for research, two were being used for education, and three were multipurpose. Clinical software was being utilized as databases developed to integrate of different type of clinical information. Research software was designed to facilitate multicenter research. Educational software represented interactive, case-orientated technology designed for clinical training in Oral Medicine. Easy access to patient data was the most commonly reported advantage. Difficulty of use and poor integration with other software was the most commonly reported disadvantage. The OMSS presented in this paper demonstrate how information technology (IT) can have an impact on the quality of patient care, research, and education in the field of Oral Medicine. A strategy for broader implementation of OMSS is proposed. Copyright © 2015 Elsevier Inc. All rights reserved.

ChemPreview: an augmented reality-based molecular interface.

PubMed

Zheng, Min; Waller, Mark P

2017-05-01

Human computer interfaces make computational science more comprehensible and impactful. Complex 3D structures such as proteins or DNA are magnified by digital representations and displayed on two-dimensional monitors. Augmented reality has recently opened another door to access the virtual three-dimensional world. Herein, we present an augmented reality application called ChemPreview with the potential to manipulate bio-molecular structures at an atomistic level. ChemPreview is available at https://github.com/wallerlab/chem-preview/releases, and is built on top of the Meta 1 platform https://www.metavision.com/. ChemPreview can be used to interact with a protein in an intuitive way using natural hand gestures, thereby making it appealing to computational chemists or structural biologists. The ability to manipulate atoms in real world could eventually provide new and more efficient ways of extracting structural knowledge, or designing new molecules in silico. Copyright © 2017 Elsevier Inc. All rights reserved.

Balneology: Spa Science

NASA Astrophysics Data System (ADS)

Williams, Kathryn R.

2008-02-01

In his 1938 Sigma Xi address (subsequently published as J. Chem. Educ. 1939 , 16 , 440-448 ), Oskar Baudisch emphasizes the importance of balneology, the therapeutic use of baths and natural mineral waters. Although some favorable health effects can be attributed to the psychological influences of the spa resort, Baudisch argues that scientific investigations can reveal how the chemical and physical properties of the springs promote specific cures. He gives numerous examples of previous scientific findings, including his own applications of coordination theory and isotope ratio analysis.

A Study of the Use of Ontologies for Building Computer-Aided Control Engineering Self-Learning Educational Software

ERIC Educational Resources Information Center

García, Isaías; Benavides, Carmen; Alaiz, Héctor; Alonso, Angel

2013-01-01

This paper describes research on the use of knowledge models (ontologies) for building computer-aided educational software in the field of control engineering. Ontologies are able to represent in the computer a very rich conceptual model of a given domain. This model can be used later for a number of purposes in different software applications. In…

Evaluation of a Game to Teach Requirements Collection and Analysis in Software Engineering at Tertiary Education Level

ERIC Educational Resources Information Center

Hainey, Thomas; Connolly, Thomas M.; Stansfield, Mark; Boyle, Elizabeth A.

2011-01-01

A highly important part of software engineering education is requirements collection and analysis which is one of the initial stages of the Database Application Lifecycle and arguably the most important stage of the Software Development Lifecycle. No other conceptual work is as difficult to rectify at a later stage or as damaging to the overall…

Chem-Braze Abradable Seal Attachment

DTIC Science & Technology

1980-05-01

bonding system for attaching sintered abradable seals such as FELTMETAL® to titanium -, steel- and nickel-base compressor blade tip-shrouds has been... blade tip-shrouds was developed. The improved Chem-Braze system incorporates glycerin as an inhibitor to prevent premature evaporation which prolongs...compressor blade tip-shrouds using the improved Chem-Braze system compared to attachment with gold-nickel braze. p. p. FORM . . yn

76 FR 35405 - Solid Urea From the Russian Federation: Preliminary Results of Antidumping Duty Administrative...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-17

... Federation (Russia). The review covers one producer/ exporter of the subject merchandise, MCC EuroChem (Euro... duty order on solid urea from Russia with respect to EuroChem on July 28, 2010. On August 31, 2010, in... To determine whether EuroChem's sales of solid urea from Russia were made in the United States at...

Outreach within the Bristol ChemLabS CETL (Centre for Excellence in Teaching and Learning)

ERIC Educational Resources Information Center

Shallcross, Dudley E.; Harrison, Tim G.; Obey, Tim M.; Croker, Steve J.; Norman, Nick C.

2013-01-01

This paper presents an overview of the Bristol ChemLabS project. In particular, it describes the development and impacts of the outreach project within Bristol ChemLabS, the UK's Centre for Excellence in Teaching and Learning (CETL) in practical chemistry, and its continuation beyond the funded project. The major elements of working with both…

ChemOkey: A Game to Reinforce Nomenclature

ERIC Educational Resources Information Center

Kavak, Nusret

2012-01-01

Learning the symbolic language of chemistry is a difficult task that can be frustrating for students. This article introduces a game, ChemOkey, that can help students learn the names and symbols of common ions and their compounds in a fun environment. ChemOkey, a game similar to Rummikub, is played with a set of 106 plastic or wooden tiles. The…

ChemBank: a small-molecule screening and cheminformatics resource database.

PubMed

Seiler, Kathleen Petri; George, Gregory A; Happ, Mary Pat; Bodycombe, Nicole E; Carrinski, Hyman A; Norton, Stephanie; Brudz, Steve; Sullivan, John P; Muhlich, Jeremy; Serrano, Martin; Ferraiolo, Paul; Tolliday, Nicola J; Schreiber, Stuart L; Clemons, Paul A

2008-01-01

ChemBank (http://chembank.broad.harvard.edu/) is a public, web-based informatics environment developed through a collaboration between the Chemical Biology Program and Platform at the Broad Institute of Harvard and MIT. This knowledge environment includes freely available data derived from small molecules and small-molecule screens and resources for studying these data. ChemBank is unique among small-molecule databases in its dedication to the storage of raw screening data, its rigorous definition of screening experiments in terms of statistical hypothesis testing, and its metadata-based organization of screening experiments into projects involving collections of related assays. ChemBank stores an increasingly varied set of measurements derived from cells and other biological assay systems treated with small molecules. Analysis tools are available and are continuously being developed that allow the relationships between small molecules, cell measurements, and cell states to be studied. Currently, ChemBank stores information on hundreds of thousands of small molecules and hundreds of biomedically relevant assays that have been performed at the Broad Institute by collaborators from the worldwide research community. The goal of ChemBank is to provide life scientists unfettered access to biomedically relevant data and tools heretofore available primarily in the private sector.

Software Trends and Trendsetters: How They're Shaping an Industry.

ERIC Educational Resources Information Center

McGinty, Tony; And Others

1987-01-01

Discusses trends in educational software and the effects of new developments on publishers and on the computer industry. Marketing prospects for software are examined, and recent advances are highlighted, including integrated learning systems, skill-based software, software tied to textbooks, networking, and freeware. (LRW)

A Comprehensive Training Data Set for the Development of Satellite-Based Volcanic Ash Detection Algorithms

NASA Astrophysics Data System (ADS)

Schmidl, Marius

2017-04-01

We present a comprehensive training data set covering a large range of atmospheric conditions, including disperse volcanic ash and desert dust layers. These data sets contain all information required for the development of volcanic ash detection algorithms based on artificial neural networks, urgently needed since volcanic ash in the airspace is a major concern of aviation safety authorities. Selected parts of the data are used to train the volcanic ash detection algorithm VADUGS. They contain atmospheric and surface-related quantities as well as the corresponding simulated satellite data for the channels in the infrared spectral range of the SEVIRI instrument on board MSG-2. To get realistic results, ECMWF, IASI-based, and GEOS-Chem data are used to calculate all parameters describing the environment, whereas the software package libRadtran is used to perform radiative transfer simulations returning the brightness temperatures for each atmospheric state. As optical properties are a prerequisite for radiative simulations accounting for aerosol layers, the development also included the computation of optical properties for a set of different aerosol types from different sources. A description of the developed software and the used methods is given, besides an overview of the resulting data sets.

Generation of GHS Scores from TEST and online sources ...

EPA Pesticide Factsheets

Alternatives assessment frameworks such as DfE (Design for the Environment) evaluate chemical alternatives in terms of human health effects, ecotoxicity, and fate. T.E.S.T. (Toxicity Estimation Software Tool) can be utilized to evaluate human health in terms of acute oral rat toxicity, developmental toxicity, endocrine activity, and mutagenicity. It can be used to evaluate ecotoxicity (in terms of acute fathead minnow toxicity) and fate (in terms of bioconcentration factor). It also be used to estimate a variety of key physicochemical properties such as melting point, boiling point, vapor pressure, water solubility, and bioconcentration factor. A web-based version of T.E.S.T. is currently being developed to allow predictions to be made from other web tools. Online data sources such as from NCCT’s Chemistry Dashboard, REACH dossiers, or from ChemHat.org can also be utilized to obtain GHS (Global Harmonization System) scores for comparing alternatives. The purpose of this talk is to show how GHS (Global Harmonization Score) data can be obtained from literature sources and from T.E.S.T. (Toxicity Estimation Software Tool). This data will be used to compare chemical alternatives in the alternatives assessment dashboard (a 2018 CSS product).

NASA Tech Briefs, October 2004

NASA Technical Reports Server (NTRS)

2004-01-01

Topics include: Relative-Motion Sensors and Actuators for Two Optical Tables; Improved Position Sensor for Feedback Control of Levitation; Compact Tactile Sensors for Robot Fingers; Improved Ion-Channel Biosensors; Suspended-Patch Antenna With Inverted, EM-Coupled Feed; System Would Predictively Preempt Traffic Lights for Emergency Vehicles; Optical Position Encoders for High or Low Temperatures; Inter-Valence-Subband/Conduction-Band-Transport IR Detectors; Additional Drive Circuitry for Piezoelectric Screw Motors; Software for Use with Optoelectronic Measuring Tool; Coordinating Shared Activities; Software Reduces Radio-Interference Effects in Radar Data; Using Iron to Treat Chlorohydrocarbon-Contaminated Soil; Thermally Insulating, Kinematic Tensioned-Fiber Suspension; Back Actuators for Segmented Mirrors and Other Applications; Mechanism for Self-Reacted Friction Stir Welding; Lightweight Exoskeletons with Controllable Actuators; Miniature Robotic Submarine for Exploring Harsh Environments; Electron-Spin Filters Based on the Rashba Effect; Diffusion-Cooled Tantalum Hot-Electron Bolometer Mixers; Tunable Optical True-Time Delay Devices Would Exploit EIT; Fast Query-Optimized Kernel-Machine Classification; Indentured Parts List Maintenance and Part Assembly Capture Tool - IMPACT; An Architecture for Controlling Multiple Robots; Progress in Fabrication of Rocket Combustion Chambers by VPS; CHEM-Based Self-Deploying Spacecraft Radar Antennas; Scalable Multiprocessor for High-Speed Computing in Space; and Simple Systems for Detecting Spacecraft Meteoroid Punctures.

Nanobiological studies on drug design using molecular mechanic method.

PubMed

Ghaheh, Hooria Seyedhosseini; Mousavi, Maryam; Araghi, Mahmood; Rasoolzadeh, Reza; Hosseini, Zahra

2015-01-01

Influenza H1N1 is very important worldwide and point mutations that occur in the virus gene are a threat for the World Health Organization (WHO) and druggists, since they could make this virus resistant to the existing antibiotics. Influenza epidemics cause severe respiratory illness in 30 to 50 million people and kill 250,000 to 500,000 people worldwide every year. Nowadays, drug design is not done through trial and error because of its cost and waste of time; therefore bioinformatics studies is essential for designing drugs. This paper, infolds a study on binding site of Neuraminidase (NA) enzyme, (that is very important in drug design) in 310K temperature and different dielectrics, for the best drug design. Information of NA enzyme was extracted from Protein Data Bank (PDB) and National Center for Biotechnology Information (NCBI) websites. The new sequences of N1 were downloaded from the NCBI influenza virus sequence database. Drug binding sites were assimilated and homologized modeling using Argus lab 4.0, HyperChem 6.0 and Chem. D3 softwares. Their stability was assessed in different dielectrics and temperatures. Measurements of potential energy (Kcal/mol) of binding sites of NA in different dielectrics and 310K temperature revealed that at time step size = 0 pSec drug binding sites have maximum energy level and at time step size = 100 pSec have maximum stability and minimum energy. Drug binding sites are more dependent on dielectric constants rather than on temperature and the optimum dielectric constant is 39/78.

Analysis of helium purification system capability during water ingress accident in RDE

NASA Astrophysics Data System (ADS)

Sriyono; Kusmastuti, Rahayu; Bakhri, Syaiful; Sunaryo, Geni Rina

2018-02-01

The water ingress accident caused by steam generator tube rupture (SGTR) in RDE (Experimental Power Reactor) must be anticipated. During the accident, steam from secondary system diffused and mixed with helium gas in the primary coolant. To avoid graphite corrosion in the core, steam will be removed by Helium purification system (HPS). There are two trains in HPS, first train for normal operation and the second for the regeneration and accident. The second train is responsible to clean the coolant during accident condition. The second train is equipped with additional component, i.e. water cooler, post accident blower, and water separator to remove this mixture gas. During water ingress, the water release from rupture tube is mixed with helium gas. The water cooler acts as a steam condenser, where the steam will be separated by water separator from the helium gas. This paper analyses capability of HPS during water ingress accident. The goal of the research is to determine the time consumed by HPS to remove the total amount of water ingress. The method used is modelling and simulation of the HPS by using ChemCAD software. The BDBA and DBA scenarios will be simulated. In BDBA scenario, up to 110 kg of water is assumed to infiltrate to primary coolant while DBA is up to 35 kg. By using ChemCAD simulation, the second train will purify steam ingress maximum in 0.5 hours. The HPS of RDE has a capability to anticipate the water ingress accident.

Getting an Answer Right

NASA Astrophysics Data System (ADS)

Moore, John W.

1999-07-01

Maintaining the credibility and power of science requires knowledge and experience, healthy skepticism, constant vigilance, and a set of ethical standards. It also requires communication media and willingness on the part of members of the scientific community to discuss their ideas with others when their skepticism leads them to question oral, written, or electronically transmitted statements. Good examples of such discourse are provided in this issue. Parsons (1) suggests that an earlier paper on determining the volume fraction of oxygen in air was in error. He also provides calculations and arguments in support of his hypothesis regarding what really happens. Birk and Lawson (2) describe the long history of the idea that a burning candle in a closed container will not be extinguished until all the oxygen has been used up. Many published experiments for determining the fraction of oxygen in air depend on this hypothesis. Birk and Lawson's results, however, contradict it. A mouse confined with the burning candle remains active and unharmed after the candle goes out, showing no signs of oxygen deprivation. Quantitative measurement of the change in volume of the gas inside the container confirms that only part of the oxygen is consumed before the candle goes out. It is quite clear that we teachers can fool ourselves into thinking we have demonstrated a scientific principle or fact when we have not. Often we show students a captivating visual display of a phenomenon, but interpret it incorrectly. Another of the many examples that have appeared in these pages involves diffusion. Graham's law is usually derived and related to the kinetic-molecular theory based on the speeds of molecules. It was shown some time ago in JCE that molecular speeds are related to rates of effusion of gases into a vacuum through an orifice in a thin barrier (3). A different derivation is required (but a similar result is obtained) when gases at equal pressure diffuse into one another through a porous medium. Still another derivation is required (and a different result is obtained) when two gases diffuse into a third gas from opposite ends of a constant-volume container. Graham's law is typically demonstrated either by diffusion through a porous frit or by diffusion of HCl and NH3 into air from opposite ends of a glass tube. Neither of these involves experimental conditions that satisfy the assumptions of the derivation presented in most texts. Also misleading are demonstrations in which perfume released in one place becomes detectable throughout a room, or a crystal of KMnO4 dissolves and disperses to form a uniformly colored aqueous solution. Unless special precautions are taken, dispersion of a substance into a fluid depends more on convection than on diffusion (4). In one case a study of student misconceptions about diffusion was based on the researcher's misconception that dispersion of a dye in water during a period of only a few minutes was an illustration of diffusion (5). If we can convince ourselves that we have accurately determined an expected result or demonstrated a principle, even though the experiment or demonstration should not give that result, then most students are also likely to be convinced. It is important that they learn that skepticism and courteous, rational discourse are important components of scientific progress. Persistent misconceptions such as the two described above provide a golden opportunity to involve students in such discourse. We could, for example, demonstrate both a method that works and one that does not, compare results, and ask students to suggest additional experiments that might resolve the issue. (Steel wool and 0.25 M acetic acid can be used to achieve a reproducible and reasonably accurate determination of the fraction of oxygen in air [6]. Davis [4] reports that rates of diffusion in an agar gel, which minimizes convection, are essentially the same as in water, which provides a way of showing how slow diffusion really is.) Or we could ask students to make careful observations as an experiment is being carried out and then decide whether the proposed interpretation was correct. (If the only effect of burning a candle in a beaker inverted in a water bath is to use up the oxygen, then the water should rise slowly and steadily into the beaker as long as the candle burns; it does not.) Getting the right answer is not nearly as important as getting an answer right- exploring and experimenting to eliminate alternative hypotheses and finding the best-supported explanation. Diffusion and the fraction of oxygen in air can be studied with simple, inexpensive equipment, and it is easy for students to experiment with them. If we use them appropriately, these two subjects have great potential for enhancing students' skills in critical thinking and experimental design. Many other phenomena reported in these pages provide similar opportunities. Let's apply our ingenuity and effort to making the most of them. Literature Cited 1. Parsons, L. J. Chem. Educ. 1999, 76, 898. 2. Birk, J. P.; Lawson, A. E. J. Chem. Educ. 1999, 76, 914. 3. Mason, E. A.; Kronstadt, B. J. Chem. Educ. 1967, 44, 740. Kirk, A. D. J. Chem. Educ. 1967, 44, 745. 4. Davis, L. C. J. Chem. Educ. 1996, 73, 824. 5. Westbrook, S.; Marek, E. A. J. Res. Sci. Teach. 1991, 28, 649-660 6. Birk, J. P.; McGrath, L.; Gunter, S. K. J. Chem. Educ. 1981, 58, 804.

Role of Social Software Tools in Education: A Literature Review

ERIC Educational Resources Information Center

Minocha, Shailey

2009-01-01

Purpose: The purpose of this paper is to provide a review of literature on the role of Web 2.0 or social software tools in education. Design/methodology/approach: This paper is a critical and comprehensive review of a range of literature sources (until January 2009) addressing the various issues related to the educator's perspective of pedagogical…

Driver education program status report : software system.

DOT National Transportation Integrated Search

1981-01-01

In April of 1980, a joint decision between Research Council personnel and representatives of the Department of Education was reached, and a project was undertaken by the Research Council to provide a software system to process the annual Driver Educa...

Commercial Literacy Software.

ERIC Educational Resources Information Center

Balajthy, Ernest

1997-01-01

Presents the first year's results of a continuing project to monitor the availability of software of relevance for literacy education purposes. Concludes there is an enormous amount of software available for use by teachers of reading and literacy--whereas drill-and-practice software is the largest category of software available, large numbers of…

A Field-Portable, Fiber-Optic Based Near-Infrared Spectrometer and its Applications to Fuels Analysis

DTIC Science & Technology

1991-05-28

R.E., Anal. Chem., 1991, 63, 114. 14. Ozubko, R.S., Clungston, D.M., Furimsky , E., Anal. Chem., 1981, 53, 183. 15. Hayes, P.C., Jr., Anderson, S.D...Adv. Study Inst. Sec. A, 1983, 46, 471. Ozubko, R.S., Clunqston, D.M., Furimsky , E., Anal. Chem., 1981, 53, 183. PC-MATLAB for 80386-based MS-DOS

Artichoke (Cynara cardunculus L. var. scolymus) waste as a natural source of carbonyl trapping and antiglycative agents.

PubMed

Maietta, Mariarosa; Colombo, Raffaella; Lavecchia, Roberto; Sorrenti, Milena; Zuorro, Antonio; Papetti, Adele

2017-10-01

The role of polyphenolic compounds extractable from artichoke solid wastes in the formation of advanced glycation end products (AGEs) was studied. Outer bracts and stems were extracted using different water-ethanol mixtures and HPLC-DAD analyses indicated aqueous and hydro-alcoholic 20:80 stem extracts as the richest in polyphenols. The samples were characterized in their phenolic composition (using mass spectrometry) and antioxidant capacity. Antiglycative capacity was evaluated by in vitro BSA-sugars (glucose, fructose, and ribose) and BSA-methylglyoxal (MGO) tests, formation of Amadori products assay, direct glyoxal (GO) and MGO trapping capacity. Results indicated both extracts as effective inhibitors of fructosamine formation and antiglycative agents. In particular, aqueous extract showed the best activity in the systems containing glucose and fructose, differently from ethanolic extract, that was demonstrated able to better inhibit AGEs formation when ribose or MGO act as precursors. Ethanolic extract was also shown to be able to trap MGO and GO, with efficiency increasing after 24hours of incubation time. These activities are partially correlated with the antioxidant effect of the extract, as demonstrated by the scavenger capacity against ABTS cation and DPPH stable radicals; this relationship is evident when the model system, containing protein incubated with ribose or MGO, is considered. The different activities of the tested extracts could probably be ascribed to the different composition in chlorogenic acids (CQAs), being aqueous extract richer in 1-CQA, 3-CQA, and 1,3-di-CQA, and ethanolic extract in 5-CQA, caffeic acid, 1,5-di-CQA. These findings support further investigations to study the stability of the different CQAs in simil-physiological conditions and the feasibility of artichoke waste as antiglycative agents in food or pharmacological preparations. 5-caffeoylquinic acid (PubChem CID 5280633); 3-caffeoylquinic acid (PubChem CID 1794427); 1-caffeoylquinic acid (PubChem CID 10155076); 1,3-di-caffeoylquinic acid (PubChem CID 24720973); 1,5 - di-caffeoylquinic acid (PubChem CID 122685); caffeic acid (PubChem CID 689043); apigenin-7-glucuronide (PubChem CID 5319484); methylglyoxal PubChem CID (880); aminoguanidine hydrochloride (PubChem CID 2734687). Copyright © 2017 Elsevier Ltd. All rights reserved.

The Another Assimilation System for WRF-Chem (AAS4WRF): a new mass-conserving emissions pre-processor for WRF-Chem regional modelling

NASA Astrophysics Data System (ADS)

Vara Vela, A. L.; Muñoz, A.; Lomas, A., Sr.; González, C. M.; Calderon, M. G.; Andrade, M. D. F.

2017-12-01

The Weather Research and Forecasting with Chemistry (WRF-Chem) community model have been widely used for the study of pollutants transport, formation of secondary pollutants, as well as for the assessment of air quality policies implementation. A key factor to improve the WRF-Chem air quality simulations over urban areas is the representation of anthropogenic emission sources. There are several tools that are available to assist users in creating their own emissions based on global emissions information (e.g. anthro_emiss, prep_chem_src); however, there is no single tool that will construct local emissions input datasets for any particular domain at this time. Because the official emissions pre-processor (emiss_v03) is designed to work with domains located over North America, this work presents the Another Assimilation System for WRF-Chem (AAS4WRF), a ncl based mass-conserving emissions pre-processor designed to create WRF-Chem ready emissions files from local inventories on a lat/lon projection. AAS4WRF is appropriate to scale emission rates from both surface and elevated sources, providing the users an alternative way to assimilate their emissions to WRF-Chem. Since it was successfully tested for the first time for the city of Lima, Peru in 2014 (managed by SENAMHI, the National Weather Service of the country), several studies on air quality modelling have applied this utility to convert their emissions to those required for WRF-Chem. Two case studies performed in the metropolitan areas of Sao Paulo and Manizales in Brazil and Colombia, respectively, are here presented in order to analyse the influence of using local or global emission inventories in the representation of regulated air pollutants such as O3 and PM2.5. Although AAS4WRF works with local emissions information at the moment, further work is being conducted to make it compatible with global/regional emissions data file format. The tool is freely available upon request to the corresponding author.

Software Engineering Education Directory. Software Engineering Curriculum Project

DTIC Science & Technology

1991-05-01

1986 with a questionnaire mailed to schools selected from Peterson’s Graduate Programs in Engineering and Applied Sciences 1986. We contacted schools...the publi- cation more complete. To discuss any issues related to this report, please contact: Education Program Software Engineering Institute...considered to be required course reading. How to Use This Section This portion of the directory is organized by state (in the U.S.), province (in

H-EtICT-K8 (Health Education through ICT for K-8): Computers and Your Health

ERIC Educational Resources Information Center

Coklar, A. Naci; Sendag, Serkan; Eristi, S. Duygu

2007-01-01

This paper concentrates on a software prepared as a series of Health Education for K8 students in Turkey. Bearing in mind that healthy mind rests in a healthy body, the researchers prepared a series of software on different aspects of health. This specific software tries to donate the K8 students with healthy use of computers in everyday life.…

Educational Software: Evaluation? No! Utility? Yes!

ERIC Educational Resources Information Center

Hofmann, Rich

1985-01-01

The utility of educational software is associated with three components: (1) type of learning (cognitive development, individually facilitated acquisition of knowledge, teacher-facilitated acquisition of knowledge, memorization); (2) type of experience (self-directed or purposive environmental experience); and (3) user perception of software…

RICIS Symposium 1988

NASA Technical Reports Server (NTRS)

1988-01-01

Integrated Environments for Large, Complex Systems is the theme for the RICIS symposium of 1988. Distinguished professionals from industry, government, and academia have been invited to participate and present their views and experiences regarding research, education, and future directions related to this topic. Within RICIS, more than half of the research being conducted is in the area of Computer Systems and Software Engineering. The focus of this research is on the software development life-cycle for large, complex, distributed systems. Within the education and training component of RICIS, the primary emphasis has been to provide education and training for software professionals.

Description and evaluation of tropospheric chemistry and aerosols in the Community Earth System Model (CESM1.2)

DOE PAGES

Tilmes, S.; Lamarque, J. -F.; Emmons, L. K.; ...

2015-01-01

The Community Atmosphere Model (CAM), version 5, is now coupled to extensive tropospheric and stratospheric chemistry, called CAM5-chem, and is available in addition to CAM4-chem in the Community Earth System Model (CESM) version 1.2. The main focus of this paper is to compare the performance of configurations with internally derived "free running" (FR) meteorology and "specified dynamics" (SD) against observations from surface, aircraft, and satellite, as well as understand the origin of the identified differences. We focus on the representation of aerosols and chemistry. All model configurations reproduce tropospheric ozone for most regions based on in situ and satellite observations.more » However, shortcomings exist in the representation of ozone precursors and aerosols. Tropospheric ozone in all model configurations agrees for the most part with ozonesondes and satellite observations in the tropics and the Northern Hemisphere within the variability of the observations. Southern hemispheric tropospheric ozone is consistently underestimated by up to 25%. Differences in convection and stratosphere to troposphere exchange processes are mostly responsible for differences in ozone in the different model configurations. Carbon monoxide (CO) and other volatile organic compounds are largely underestimated in Northern Hemisphere mid-latitudes based on satellite and aircraft observations. Nitrogen oxides (NO x) are biased low in the free tropical troposphere, whereas peroxyacetyl nitrate (PAN) is overestimated in particular in high northern latitudes. The present-day methane lifetime estimates are compared among the different model configurations. These range between 7.8 years in the SD configuration of CAM5-chem and 8.8 years in the FR configuration of CAM4-chem and are therefore underestimated compared to observational estimations. We find that differences in tropospheric aerosol surface area between CAM4 and CAM5 play an important role in controlling the burden of the tropical tropospheric hydroxyl radical (OH), which causes differences in tropical methane lifetime of about half a year between CAM4-chem and CAM5-chem. In addition, different distributions of NO x from lightning explain about half of the difference between SD and FR model versions in both CAM4-chem and CAM5-chem. Remaining differences in the tropical OH burden are due to enhanced tropical ozone burden in SD configurations compared to the FR versions, which are not only caused by differences in chemical production or loss but also by transport and mixing. For future studies, we recommend the use of CAM5-chem configurations, due to improved aerosol description and inclusion of aerosol–cloud interactions. However, smaller tropospheric surface area density in the current version of CAM5-chem compared to CAM4-chem results in larger oxidizing capacity in the troposphere and therefore a shorter methane lifetime.« less

Description and evaluation of tropospheric chemistry and aerosols in the Community Earth System Model (CESM1.2)

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

Tilmes, S.; Lamarque, J. -F.; Emmons, L. K.

The Community Atmosphere Model (CAM), version 5, is now coupled to extensive tropospheric and stratospheric chemistry, called CAM5-chem, and is available in addition to CAM4-chem in the Community Earth System Model (CESM) version 1.2. The main focus of this paper is to compare the performance of configurations with internally derived "free running" (FR) meteorology and "specified dynamics" (SD) against observations from surface, aircraft, and satellite, as well as understand the origin of the identified differences. We focus on the representation of aerosols and chemistry. All model configurations reproduce tropospheric ozone for most regions based on in situ and satellite observations.more » However, shortcomings exist in the representation of ozone precursors and aerosols. Tropospheric ozone in all model configurations agrees for the most part with ozonesondes and satellite observations in the tropics and the Northern Hemisphere within the variability of the observations. Southern hemispheric tropospheric ozone is consistently underestimated by up to 25%. Differences in convection and stratosphere to troposphere exchange processes are mostly responsible for differences in ozone in the different model configurations. Carbon monoxide (CO) and other volatile organic compounds are largely underestimated in Northern Hemisphere mid-latitudes based on satellite and aircraft observations. Nitrogen oxides (NO x) are biased low in the free tropical troposphere, whereas peroxyacetyl nitrate (PAN) is overestimated in particular in high northern latitudes. The present-day methane lifetime estimates are compared among the different model configurations. These range between 7.8 years in the SD configuration of CAM5-chem and 8.8 years in the FR configuration of CAM4-chem and are therefore underestimated compared to observational estimations. We find that differences in tropospheric aerosol surface area between CAM4 and CAM5 play an important role in controlling the burden of the tropical tropospheric hydroxyl radical (OH), which causes differences in tropical methane lifetime of about half a year between CAM4-chem and CAM5-chem. In addition, different distributions of NO x from lightning explain about half of the difference between SD and FR model versions in both CAM4-chem and CAM5-chem. Remaining differences in the tropical OH burden are due to enhanced tropical ozone burden in SD configurations compared to the FR versions, which are not only caused by differences in chemical production or loss but also by transport and mixing. For future studies, we recommend the use of CAM5-chem configurations, due to improved aerosol description and inclusion of aerosol–cloud interactions. However, smaller tropospheric surface area density in the current version of CAM5-chem compared to CAM4-chem results in larger oxidizing capacity in the troposphere and therefore a shorter methane lifetime.« less

ChemCam Science Objectives for the Mars Science Laboratory (MSL) Rover

NASA Technical Reports Server (NTRS)

Wiens, R.; Maurice, S.; Bridges, N.; Clark, B.; Cremers, D.; Herkenhoff, K.; Kirkland, L.; Mangold, N.; Manhes, G.; Mauchien, P.

2005-01-01

ChemCam consists of two remote sensing instruments. One, a Laser-Induced Breakdown Spectroscopy (LIBS) instrument provides rapid elemental composition data on rocks and soils within 13 m of the rover. By using laser pulses, it can remove dust or profile through weathering layers remotely. The other instrument, the Remote Micro-Imager (RMI), provides the highest resolution images between 2 m and infinity. At approximately 80 Rad field of view, its resolution exceeds that of MER Pancam by at least a factor of four. The ChemCam instruments are described in a companion paper by Maurice et al. [1]. Here we present the science objectives for the ChemCam instrument package.

ChemTS: an efficient python library for de novo molecular generation.

PubMed

Yang, Xiufeng; Zhang, Jinzhe; Yoshizoe, Kazuki; Terayama, Kei; Tsuda, Koji

2017-01-01

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by combining Monte Carlo tree search and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS.

ChemTS: an efficient python library for de novo molecular generation

NASA Astrophysics Data System (ADS)

Yang, Xiufeng; Zhang, Jinzhe; Yoshizoe, Kazuki; Terayama, Kei; Tsuda, Koji

2017-12-01

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by combining Monte Carlo tree search and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS.

ChemCam Science Objectives for the Mars Science Laboratory (MSL) Rover

NASA Technical Reports Server (NTRS)

Wiens, R.; Maurice, S.; Bridges, N.; Clark, B.; Cremers, D.; Herkenhoff, K.; Kirkland, L.; Mangold, N.; Manhes, G.; Mauchien, P.

2005-01-01

ChemCam consists of two remote sensing instruments. One, a Laser-Induced Breakdown Spectroscopy (LIBS) instrument provides rapid elemental composition data on rocks and soils within 13 m of the rover. By using laser pulses, it can remove dust or profile through weathering layers remotely. The other instrument, the Remote Micro-Imager (RMI), provides the highest resolution images between 2 m and infinity. At approximately 80 Rad field of view, its resolution exceeds that of MER Pancam by at least a factor of four. The ChemCam instruments are described in a companion paper by Maurice et al. Here we present the science objectives for the ChemCam instrument package.

Development of instructional, interactive, multimedia anatomy dissection software: a student-led initiative.

PubMed

Inwood, Matthew J; Ahmad, Jamil

2005-11-01

Although dissection provides an unparalleled means of teaching gross anatomy, it constitutes a significant logistical and financial investment for educational institutions. The increasing availability and waning cost of computer equipment has enabled many institutions to supplement their anatomy curriculum with Computer Aided Learning (CAL) software. At the Royal College of Surgeons in Ireland, two undergraduate medical students designed and produced instructional anatomy dissection software for use by first and second year medical students. The software consists of full-motion, narrated, QuickTime MPG movies presented in a Macromedia environment. Forty-four movies, between 1-11 min in duration, were produced. Each movie corresponds to a dissection class and precisely demonstrates the dissection and educational objectives for that class. The software is distributed to students free of charge and they are encouraged to install it on their Apple iBook computers. Results of a student evaluation indicated that the software was useful, easy to use, and improved the students' experience in the dissection classes. The evaluation also indicated that only a minority of students regularly used the software or had it installed on their laptop computers. Accordingly, effort should also be directed toward making the software more accessible and increasing students' comfort and familiarity with novel instructional media. The successful design and implementation of this software demonstrates that CAL software can be employed to augment, enhance and improve anatomy instruction. In addition, effective, high quality, instructional multimedia software can be tailored to an educational institution's requirements and produced by novice programmers at minimal cost. Copyright 2005 Wiley-Liss, Inc

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.

PubMed

Salomon-Ferrer, Romelia; Götz, Andreas W; Poole, Duncan; Le Grand, Scott; Walker, Ross C

2013-09-10

We present an implementation of explicit solvent all atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA-enabled GPUs. First released publicly in April 2010 as part of version 11 of the AMBER MD package and further improved and optimized over the last two years, this implementation supports the three most widely used statistical mechanical ensembles (NVE, NVT, and NPT), uses particle mesh Ewald (PME) for the long-range electrostatics, and runs entirely on CUDA-enabled NVIDIA graphics processing units (GPUs), providing results that are statistically indistinguishable from the traditional CPU version of the software and with performance that exceeds that achievable by the CPU version of AMBER software running on all conventional CPU-based clusters and supercomputers. We briefly discuss three different precision models developed specifically for this work (SPDP, SPFP, and DPDP) and highlight the technical details of the approach as it extends beyond previously reported work [Götz et al., J. Chem. Theory Comput. 2012, DOI: 10.1021/ct200909j; Le Grand et al., Comp. Phys. Comm. 2013, DOI: 10.1016/j.cpc.2012.09.022].We highlight the substantial improvements in performance that are seen over traditional CPU-only machines and provide validation of our implementation and precision models. We also provide evidence supporting our decision to deprecate the previously described fully single precision (SPSP) model from the latest release of the AMBER software package.

The Influence of Software Complexity on the Maintenance Effort: Case Study on Software Developed within Educational Process

ERIC Educational Resources Information Center

Radulescu, Iulian Ionut

2006-01-01

Software complexity is the most important software quality attribute and a very useful instrument in the study of software quality. Is one of the factors that affect most of the software quality characteristics, including maintainability. It is very important to quantity this influence and identify the means to keep it under control; by using…

The 1993-94 Educational Software Preview Guide.

ERIC Educational Resources Information Center

Best, Anita, Ed.; Mathis, Judi, Ed.

This guide lists favorably reviewed, commercially available, microcomputer software for instructional use in preschool through grade 12. The guide is organized by the following curriculum areas: art; business education; computers; health; instructional tools, including authoring systems, computer assisted drafting (CAD), classroom management,…

AIDA: An Integrated Authoring Environment for Educational Software.

ERIC Educational Resources Information Center

Mendes, Antonio Jose; Mendes, Teresa

1996-01-01

Describes an integrated authoring environment, AIDA ("Ambiente Integrado de Desenvolvimento de Aplicacoes educacionais"), that was developed at the University of Coimbra (Portugal) for educational software. Highlights include the design module, a prototyping tool that allows for multimedia, simulations, and modularity; execution module;…

Identification and Optimization of Short Helical Peptides with Novel Reactive Functionality as Catalysts for Acyl Transfer by Reactive Tagging

DTIC Science & Technology

2014-01-21

269–278. 4 M. H. Fonseca and B. List, Curr. Opin. Chem. Biol., 2004, 8, 319–326. 5 P. Krattiger, C. McCarthy, A. Pfaltz and H. Wennemers, Angew. Chem...Benedetti, Trends Biochem. Sci., 1991, 16, 350–353. 33 C. Toniolo, A. Polese, F. Formaggio, M. Crisma and J. Kamphuis, J. Am. Chem. Soc., 1996 , 118, 2744

Effects on Student Achievement in General Chemistry following Participation in an Online Preparatory Course: ChemPrep, a Voluntary, Self-Paced, Online Introduction to Chemistry

ERIC Educational Resources Information Center

Botch, Beatrice; Day, Roberta; Vining, William; Stewart, Barbara; Rath, Kenneth; Peterfreund, Alan; Hart, David

2007-01-01

ChemPrep was developed to be a stand-alone preparatory short-course to help students succeed in general chemistry. It is Web-based and delivered using the OWL system. Students reported that the ChemPrep materials (short information pages, parameterized questions with detailed feedback, tutorials, and answers to questions through the OWL message…

Lightweight, Self-Deployable Wheels

NASA Technical Reports Server (NTRS)

Chmielewski, Artur; Sokolowski, Witold; Rand, Peter

2003-01-01

Ultra-lightweight, self-deployable wheels made of polymer foams have been demonstrated. These wheels are an addition to the roster of cold hibernated elastic memory (CHEM) structural applications. Intended originally for use on nanorovers (very small planetary-exploration robotic vehicles), CHEM wheels could also be used for many commercial applications, such as in toys. The CHEM concept was reported in "Cold Hibernated Elastic Memory (CHEM) Expandable Structures" (NPO-20394), NASA Tech Briefs, Vol. 23, No. 2 (February 1999), page 56. To recapitulate: A CHEM structure is fabricated from a shape-memory polymer (SMP) foam. The structure is compressed to a very small volume while in its rubbery state above its glass-transition temperature (Tg). Once compressed, the structure can be cooled below Tg to its glassy state. As long as the temperature remains

Pre Service Teachers' Usage of Dynamic Mathematics Software

ERIC Educational Resources Information Center

Bulut, Mehmet; Bulut, Neslihan

2011-01-01

Aim of this study is about mathematics education and dynamic mathematics software. Dynamic mathematics software provides new opportunities for using both computer algebra system and dynamic geometry software. GeoGebra selected as dynamic mathematics software in this research. In this study, it is investigated that what is the usage of pre service…

Multimedia Software Evaluation Form for Teachers

ERIC Educational Resources Information Center

Herring, Donna F.; Notar, Charles E.; Wilson, Janell D.

2005-01-01

Schools are currently receiving increased funds for multimedia software for classrooms. There is a need for good software in the schools, and there is a need to know how to evaluate software and not naively rely on advertisements. Evaluators of multimedia software for education must have the skills to critically evaluate and make decisions not…

Rational design of protamine nanocapsules as antigen delivery carriers.

PubMed

González-Aramundiz, José Vicente; Presas, Elena; Dalmau-Mena, Inmaculada; Martínez-Pulgarín, Susana; Alonso, Covadonga; Escribano, José M; Alonso, María J; Csaba, Noemi Stefánia

2017-01-10

Current challenges in global immunization indicate the demand for new delivery strategies, which could be applied to the development of new vaccines against emerging diseases, as well as to improve safety and efficacy of currently existing vaccine formulations. Here, we report a novel antigen nanocarrier consisting of an oily core and a protamine shell, further stabilized with pegylated surfactants. These nanocarriers, named protamine nanocapsules, were rationally designed to promote the intracellular delivery of antigens to immunocompetent cells and to trigger an efficient and long-lasting immune response. Protamine nanocapsules have nanometric size, positive zeta potential and high association capacity for H1N1 influenza hemagglutinin, a protein that was used here as a model antigen. The new formulation shows an attractive stability profile both, as an aqueous suspension or a freeze-dried powder formulation. In vitro studies showed that protamine nanocapsules were efficiently internalized by macrophages without eliciting significant toxicity. In vivo studies indicate that antigen-loaded nanocapsules trigger immune responses comparable to those achieved with alum, even when using significantly lower antigen doses, thus indicating their adjuvant properties. These promising in vivo data, alongside with their versatility for the loading of different antigens and oily immunomodulators and their excellent stability profile, make these nanocapsules a promising platform for the delivery of antigens. Protamine sulphate (PubChem SID: 7849283), Sodium Cholate (PubChem CID: 23668194), Miglyol (PubChem CID: 53471835), α tocopherol (PubChem CID: 14985), Tween® 20(PubChem CID: 443314), Tween® 80(PubChem CID: 5281955), TPGS (PubChem CID: 71406). Copyright © 2016 Elsevier B.V. All rights reserved.

Segmental isotopic labeling of HIV-1 capsid protein assemblies for solid state NMR.

PubMed

Gupta, Sebanti; Tycko, Robert

2018-02-01

Recent studies of noncrystalline HIV-1 capsid protein (CA) assemblies by our laboratory and by Polenova and coworkers (Protein Sci 19:716-730, 2010; J Mol Biol 426:1109-1127, 2014; J Biol Chem 291:13098-13112, 2016; J Am Chem Soc 138:8538-8546, 2016; J Am Chem Soc 138:12029-12032, 2016; J Am Chem Soc 134:6455-6466, 2012; J Am Chem Soc 132:1976-1987, 2010; J Am Chem Soc 135:17793-17803, 2013; Proc Natl Acad Sci USA 112:14617-14622, 2015; J Am Chem Soc 138:14066-14075, 2016) have established the capability of solid state nuclear magnetic resonance (NMR) measurements to provide site-specific structural and dynamical information that is not available from other types of measurements. Nonetheless, the relatively high molecular weight of HIV-1 CA leads to congestion of solid state NMR spectra of fully isotopically labeled assemblies that has been an impediment to further progress. Here we describe an efficient protocol for production of segmentally labeled HIV-1 CA samples in which either the N-terminal domain (NTD) or the C-terminal domain (CTD) is uniformly 15 N, 13 C-labeled. Segmental labeling is achieved by trans-splicing, using the DnaE split intein. Comparisons of two-dimensional solid state NMR spectra of fully labeled and segmentally labeled tubular CA assemblies show substantial improvements in spectral resolution. The molecular structure of HIV-1 assemblies is not significantly perturbed by the single Ser-to-Cys substitution that we introduce between NTD and CTD segments, as required for trans-splicing.

Possible Outcomes of Coplanar High-eccentricity Migration: Hot Jupiters, Close-in Super-Earths, and Counter-orbiting Planets

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

Xue, Yuxin; Masuda, Kento; Suto, Yasushi, E-mail: yuxin@utap.phys.s.u-tokyo.ac.jp

We investigate the formation of close-in planets in near-coplanar eccentric hierarchical triple systems via the secular interaction between an inner planet and an outer perturber (Coplanar High-eccentricity Migration; CHEM). We generalize the previous work on the analytical condition for successful CHEM for point masses interacting only through gravity by taking into account the finite mass effect of the inner planet. We find that efficient CHEM requires that the systems should have m {sub 1}≪m {sub 0} and m {sub 1} ≪ m {sub 2}. In addition to the gravity for point masses, we examine the importance of the short-range forces,more » and provide an analytical estimate of the migration timescale. We perform a series of numerical simulations in CHEM for systems consisting of a Sun-like central star, giant gas inner planet, and planetary outer perturber, including the short-range forces and stellar and planetary dissipative tides. We find that most of such systems end up with a tidal disruption; a small fraction of the systems produce prograde hot Jupiters (HJs), but no retrograde HJ. In addition, we extend CHEM to super-Earth mass range, and show that the formation of close-in super-Earths in prograde orbits is also possible. Finally, we carry out CHEM simulation for the observed hierarchical triple and counter-orbiting HJ systems. We find that CHEM can explain a part of the former systems, but it is generally very difficult to reproduce counter-orbiting HJ systems.« less

Treatment with sodium nitroprusside improves the endothelial function in aortic rings with endothelial dysfunction.

PubMed

Buzinari, Tereza Cristina; Oishi, Jorge Camargo; De Moraes, Thiago Francisco; Vatanabe, Izabela Pereira; Selistre-de-Araújo, Heloisa Sobreiro; Pestana, Cezar Rangel; Rodrigues, Gerson Jhonatan

2017-07-15

Verify if sodium nitroprusside (SNP) is able to improve endothelial function and if this effect is independent of nitric oxide (NO) release of the compound. Normotensive (2K) and hypertensive (2K-1C) wistar rats were used. Intact endothelium aortas were placed in a myograph and incubated with SNP: 0.1nM; 1nM or 10nM during 30min. Cumulative concentration-effect curves for acetylcholine (Ach) were realized to measure the relaxing capacity. Intracellular NO were measured (by DAF-2DA probe) in HUVEC treated with SNP 0.1nM or DETA/NO 0.1μM. The detection of intracellular superoxide radical (O 2 •- ) was obtained by using DHE probe. Treatment of 2K-1C aortic rings with SNP (0.1; 1.0 and 10nM) improved endothelium dependent relaxation induced by acetylcholine. This improvement induced by SNP was verified at the concentration of 0.1nM, which does not release NO, suggesting that this effect was not induced due to NO release by SNP compound. Besides, we show that the cell treatment with 0.1nM of SNP decreased the fluorescence intensity to DHE in cells stimulated with angiotensin II. These results indicate that SNP decreases the concentration of O 2 •- in HUVEC cells. The SNP at a concentration that does not release NO inside the cells is able to attenuate endothelial dysfunction. Acetylcholine (Ach) (PubChem CID:6060); angiotensin II human (Ang II) (PubChem CID: 16211177); diethylenetriamine/nitric oxide (DETA-NO) (PubChem CID 4518); dihydroethidium (DHE) (PubChem CID: 128682); phenylephrine (Phe) (PubChem CID: 5284443); sodium nitroprusside (SNP) (PubChem CID: 11963579); Thiazolyl Blue Tetrazolium Bromide (MTT) (PubChem CID: 64965); 4,5-diaminofluorescein diacetate (DAF-2DA); 4-hidroxy-Tempo (Tempol) (PubChem CID: 137994), were purchased from Sigma-Aldrich (St. Louis, MO, USA). Copyright © 2017 Elsevier B.V. All rights reserved.

Docking analysis of gallic acid derivatives as HIV-1 protease inhibitors.

PubMed

Singh, Anjali; Pal, Tapan Kumar

2015-01-01

HIV-1 Protease (HIV-1 PR) enzymes are essential for accurate assembly and maturation of infectious HIV retroviruses. The significant role of HIV-1 protease in viral replication has made it a potential drug target. In the recent past, phytochemical Gallic Acid (GA) derivatives have been screened for protease inhibitor activity. The present work aims to design and evaluate potential GA-based HIV-1 PR phytoinhibitors by docking approach. The ligands were prepared by ChemDraw and docking was performed in HEX software. In this present study, one of the GA analogues (GA4) emerged as a potent drug candidate for HIV-1 PR inhibition, and docking results showed it to be comparable with anti-HIV drugs, darunavir and amprenavir. The GA4 derivative provided a lead for designing more effective HIV-1 PR inhibitors.

Computer-Based Educational Software System. Final Report.

ERIC Educational Resources Information Center

Brandt, Richard C.; Davis, Bradley N.

CBESS (Computer-Based Educational Software System) is a set of 22 programs addressing authoring, instructional delivery, and instructional management. The programs are divided into five groups: (1) Computer-Based Memorization System (CBMS), which helps students acquire and maintain declarative (factual) knowledge (11 programs); (2) Language Skills…

Software Review: Welcome to the World of Delta Drawing.

ERIC Educational Resources Information Center

King, Charles

1983-01-01

Provided is a review of an educational software program called "Delta Drawing." Included are comments on how the graphics program works, programing features, comparison with LOGO, educational value, and availability. Indicates that as a powerful learning program, it is innovative and imaginative. (JN)

Objectively Optimized Observation Direction System Providing Situational Awareness for a Sensor Web

NASA Astrophysics Data System (ADS)

Aulov, O.; Lary, D. J.

2010-12-01

There is great utility in having a flexible and automated objective observation direction system for the decadal survey missions and beyond. Such a system allows us to optimize the observations made by suite of sensors to address specific goals from long term monitoring to rapid response. We have developed such a prototype using a network of communicating software elements to control a heterogeneous network of sensor systems, which can have multiple modes and flexible viewing geometries. Our system makes sensor systems intelligent and situationally aware. Together they form a sensor web of multiple sensors working together and capable of automated target selection, i.e. the sensors “know” where they are, what they are able to observe, what targets and with what priorities they should observe. This system is implemented in three components. The first component is a Sensor Web simulator. The Sensor Web simulator describes the capabilities and locations of each sensor as a function of time, whether they are orbital, sub-orbital, or ground based. The simulator has been implemented using AGIs Satellite Tool Kit (STK). STK makes it easy to analyze and visualize optimal solutions for complex space scenarios, and perform complex analysis of land, sea, air, space assets, and shares results in one integrated solution. The second component is target scheduler that was implemented with STK Scheduler. STK Scheduler is powered by a scheduling engine that finds better solutions in a shorter amount of time than traditional heuristic algorithms. The global search algorithm within this engine is based on neural network technology that is capable of finding solutions to larger and more complex problems and maximizing the value of limited resources. The third component is a modeling and data assimilation system. It provides situational awareness by supplying the time evolution of uncertainty and information content metrics that are used to tell us what we need to observe and the priority we should give to the observations. A prototype of this component was implemented with AutoChem. AutoChem is NASA release software constituting an automatic code generation, symbolic differentiator, analysis, documentation, and web site creation tool for atmospheric chemical modeling and data assimilation. Its model is explicit and uses an adaptive time-step, error monitoring time integration scheme for stiff systems of equations. AutoChem was the first model to ever have the facility to perform 4D-Var data assimilation and Kalman filter. The project developed a control system with three main accomplishments. First, fully multivariate observational and theoretical information with associated uncertainties was combined using a full Kalman filter data assimilation system. Second, an optimal distribution of the computations and of data queries was achieved by utilizing high performance computers/load balancing and a set of automatically mirrored databases. Third, inter-instrument bias correction was performed using machine learning. The PI for this project was Dr. David Lary of the UMBC Joint Center for Earth Systems Technology at NASA/Goddard Space Flight Center.

Software to Go--And It Goes!

ERIC Educational Resources Information Center

Abrams, Mary; Kurlychek, Ken

1989-01-01

This article describes the Software Evaluation Clearinghouse for Educators of the Hearing Impaired at Gallaudet University (Washington, DC). Software compatible with Apple and IBM hardware is collected, rated by clearinghouse members, and described in a printed catalog. Tips on starting a software lending library are offered. (PB)

Ethical education in software engineering: responsibility in the production of complex systems.

PubMed

Génova, Gonzalo; González, M Rosario; Fraga, Anabel

2007-12-01

Among the various contemporary schools of moral thinking, consequence-based ethics, as opposed to rule-based, seems to have a good acceptance among professionals such as software engineers. But naïve consequentialism is intellectually too weak to serve as a practical guide in the profession. Besides, the complexity of software systems makes it very hard to know in advance the consequences that will derive from professional activities in the production of software. Therefore, following the spirit of well-known codes of ethics such as the ACM/IEEE's, we advocate for a more solid position in the ethical education of software engineers, which we call 'moderate deontologism', that takes into account both rules and consequences to assess the goodness of actions, and at the same time pays an adequate consideration to the absolute values of human dignity. In order to educate responsible professionals, however, this position should be complemented with a pedagogical approach to virtue ethics.

National Conference on the Educational Applications of Geographic Information Systems (EdGIS): Conference Report (1st, Washington, D.C., January 27-29, 1994).

ERIC Educational Resources Information Center

Barstow, Daniel, Ed.; And Others

The goals of the Educational Applications of Geographic Information Systems (EdGIS) Conference were to: showcase current applications of Geographic Information Systems (GIS), remote sensing, and other mapping software in pre-college education; develop a better understanding of the current state of the art in both GIS software and related…

New developments on ChemCam laser transmitter and potential applications for other planetology programs

NASA Astrophysics Data System (ADS)

Faure, Benoît; Durand, Eric; Maurice, Sylvestre; Bruneau, Didier; Montmessin, Franck

2017-11-01

ChemCam is a LIBS Instrument mounted on the MSL 2011 NASA mission. The laser transmitter of this Instrument has been developed by the French society Thales Optronique (former Thales Laser) with a strong technical support from CNES. The paper will first rapidly present the performance of this laser and will then describe the postChemCam developments realized on and around this laser for new planetology programs.

Ultraviolet Photoionization Efficiency of the Vaporized Ionic Liquid 1-Butyl-3-Methylimidazolium Tricyanomethanide: Direct Detection of the Intact Ion Pair (Post Print)

DTIC Science & Technology

2012-09-21

Lovelock , K. R. J.; Satterly, C. J.; Villar-Garcia, I. J. Phys. Chem. Chem. Phys. 2007, 9, 982−990. (11) Strasser, D.; Goulay, F.; Kelkar, M. S.; Maginn, E...J.; Leone, S. R. J. Phys. Chem. A 2007, 111, 3191−3915. (12) Lovelock , K. R. J.; Deyko, A.; Corfield, J.-A.; Gooden, P. N.; Licence, P.; Jones, R. G

Studies in Aromatic and Amine Nitration.

DTIC Science & Technology

1980-05-20

of Commerce, May 1978. 4. J. Hoggett , R. Moodie, F. Penton, and K. Schofield, Nitration and Aromatic Reactivity (Cambridge University Press, 1971). 5...Moodie, K. Schofield, and G. Tobin, J. Chem. Soc., Chem. Comm., 180 (1978); (b) J. Hoggett , R. Moodie, and K. Schofield, Chem. Comm. 605 (1969). 10. (a) S...W. Benson, Thermochemical Kinetics (John Wiley and Sons, Inc., New York, 1968); (b) G. Charlot, D. Bezier, and J. Courtot, Selected Constants--Oxydo

ChemTS: an efficient python library for de novo molecular generation

PubMed Central

Yang, Xiufeng; Zhang, Jinzhe; Yoshizoe, Kazuki; Terayama, Kei; Tsuda, Koji

2017-01-01

Abstract Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by combining Monte Carlo tree search and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS. PMID:29435094

Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

PubMed

Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

2010-05-24

We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

'Ten Golden Rules' for Designing Software in Medical Education: Results from a Formative Evaluation of DIALOG.

ERIC Educational Resources Information Center

Jha, Vikram; Duffy, Sean

2002-01-01

Reports the results of an evaluation of Distance Interactive Learning in Obstetrics and Gynecology (DIALOG) which is an electronic program for continuing education. Presents 10 golden rules for designing software for medical practitioners. (Contains 26 references.) (Author/YDS)

Using Computer Technology To Aid the Disabled Reader.

ERIC Educational Resources Information Center

Balajthy, Ernest

When matched for achievement level and educational objectives, computer technology can be particularly effective with at-risk students. Computer-assisted instructional software is the most widely available type of software. An exciting development pertinent to literacy education is the development of the "electronic book" (also called…

Cataloging and Organizing Microcomputer Software--Where Do We Go from First Base?

ERIC Educational Resources Information Center

Choi, Susan E.

This position paper addresses general topics to be considered when organizing library software collections. Tasks involved in organizing and cataloging educational software collections are discussed, including arrangement/classification; the type of catalog; descriptions of the software; the general materials designator; storage requirements; and…

Watching Conformations of Biomolecules: a Microwave Spectroscopy Approach

NASA Astrophysics Data System (ADS)

Lopez, J. C.

2011-06-01

The combination of laser ablation with Fourier transform microwave spectroscopy in supersonic jets (LA-MB-FTMW) has made possible the gas-phase study of solid biomolecules with high melting points. In the experiment, solids are efficiently vaporized by a high-energy laser pulse, supersonically expanded into a evacuated Fabry-Perot cavity and characterised by their rotational spectra. Recent improvements such as the use of picosecond pulse lasers, new ablation nozzles and the extension of the range of the spectrometers to low frequecy have notably increased the sensitivity of our experimental setup. To date different α-, β- and γ-amino acids have been studied using this technique, making possible the characterization of their preferred conformations and gaining insight in the role of intramolecular interactions. Even in conformationally challenging systems the different rotamers of such biomolecules can be identified by rotational spectroscopy as can be illustrated by the assignment of six low-energy conformers in cysteine and aspartic acid, seven in serine and threonine,^a and nine in γ-amino butyric acid (GABA). In all cases the low-energy conformers have been conclusive identified from their experimental rotational and 14N quadrupole coupling constants. The spectra of neurotransmitters and of the nucleic acid bases uracil, thymine, cytosine and guanine have also been studied and their preferred conformers or tautomeric forms determined. The complexes between amino acids and nucleic acid bases with water have also been investigated to obtain information on the possible changes induced in the conformational or tautomeric preferences by the addition of solvent molecules. J. L. Alonso, C. Pérez, M. E. Sanz, J. C. López, S. Blanco, Phys. Chem. Chem. Phys. 11, 617-627 (2009) and references therein M. E. Sanz, J. C. López, J. L. Alonso, Phys. Chem. Chem. Phys., 12, 3573-3578 (2010) S. Blanco, J. C. López, S. Mata and J. L. Alonso, Angew. Chem. Int. Ed. 49, 9187 (2010) J. L. Alonso, M. E. Sanz, J. C. López, V. Cortijo, J. Am. Chem. Soc. 131, 4320 (2009) J. L. Alonso, I. Peña, J. C. López, V. Vaquero, Angew. Chem. Int. Ed. 49, 6141 (2009) J. C. López, J. L. Alonso, I. Peña, V. Vaquero, Phys. Chem. Chem. Phys., 12, 3573-3578 (2010)

Lynn Westdal | NREL

Science.gov Websites

Process-relevant Biomass-derived Pentoses in a Biphasic Reaction System," ACS Sustainable Chem. Eng Biomass-derived Pentoses in a Biphasic Reaction System." ACS Sustainable Chem. Eng. (2017)

A study about teaching quadratic functions using mathematical models and free software

NASA Astrophysics Data System (ADS)

Nepomucena, T. V.; da Silva, A. C.; Jardim, D. F.; da Silva, J. M.

2017-12-01

In the face of the reality of teaching Mathematics in Basic Education in Brazil, specially relating teach functions focusing their relevance to the student’s academic development in Basic and Superior Education, this work proposes the use of educational software to help the teaching of functions in Basic Education since the computers and software show as an outstanding option to help the teaching and learning processes. On the other hand, the study also proposes the use of Didactic Transposition as a methodology investigation and research. Along with this survey, some teaching interventions were applied to detect the main difficulties in the teaching process of functions in the Basic Education, analyzing the results obtained along the interventions in a qualitative form. Considering the discussion of the results at the end of the didactic interventions, it was verified that the results obtained were satisfactory.

Air Quality Modeling and Forecasting over the United States Using WRF-Chem

NASA Astrophysics Data System (ADS)

Boxe, C.; Hafsa, U.; Blue, S.; Emmanuel, S.; Griffith, E.; Moore, J.; Tam, J.; Khan, I.; Cai, Z.; Bocolod, B.; Zhao, J.; Ahsan, S.; Gurung, D.; Tang, N.; Bartholomew, J.; Rafi, R.; Caltenco, K.; Rivas, M.; Ditta, H.; Alawlaqi, H.; Rowley, N.; Khatim, F.; Ketema, N.; Strothers, J.; Diallo, I.; Owens, C.; Radosavljevic, J.; Austin, S. A.; Johnson, L. P.; Zavala-Gutierrez, R.; Breary, N.; Saint-Hilaire, D.; Skeete, D.; Stock, J.; Salako, O.

2016-12-01

WRF-Chem is the Weather Research and Forecasting (WRF) model coupled with Chemistry. The model simulates the emission, transport, mixing, and chemical transformation of trace gases and aerosols simultaneously with the meteorology. The model is used for investigation of regional-scale air quality, field program analysis, and cloud-scale interactions between clouds and chemistry. The development of WRF-Chem is a collaborative effort among the community led by NOAA/ESRL scientists. The Official WRF-Chem web page is located at the NOAA web site. Our model development is closely linked with both NOAA/ESRL and DOE/PNNL efforts. Description of PNNL WRF-Chem model development is located at the PNNL web site as well as the PNNL Aerosol Modeling Testbed. High school and undergraduate students, representative of academic institutions throughout USA's Tri-State Area (New York, New Jersey, Connecticut), set up WRF-Chem on CUNY CSI's High Performance Computing Center. Students learned the back-end coding that governs WRF-Chems structure and the front-end coding that displays visually specified weather simulations and forecasts. Students also investigated the impact, to select baseline simulations/forecasts, due to the reaction, NO2 + OH + M → HOONO + M (k = 9.2 × 10-12 cm3 molecule-1 s-1, Mollner et al. 2010). The reaction of OH and NO2 to form gaseous nitric acid (HONO2) is among the most influential and in atmospheric chemistry. Till a few years prior, its rate coefficient remained poorly determined under tropospheric conditions because of difficulties in making laboratory measurements at 760 torr. These activities fosters student coding competencies and deep insights into weather forecast and air quality.

Defense AT And L Magazine. Vol. 47, No. 1, January February 2018

DTIC Science & Technology

2018-01-01

available for em - ployees at all levels to engage with DoD personnel in a non- competitive, structured educational environment. Miscom- munication can...medical, fire, bomb , cyber attack, bio/ chem/rad) • Kidnap/ransom • Infrastructure • Power redundancy • Facilities hardening • Perimeter security...aly sis Th rea ts/ Ha za rd s Ris k i de nt ic ati on Mi tig ati on Em erg en cy op era tio ns Fu nc tio na l re sp on sib ilit ies Cr itic al fun

Simple model of a photoacoustic system as a CR circuit

NASA Astrophysics Data System (ADS)

Fukuhara, Akiko; Kaneko, Fumitoshi; Ogawa, Naohisa

2012-05-01

We introduce the photoacoustic educational system (PAES), by which we can identify which gas causes the greenhouse effect in a classroom (Kaneko et al 2010 J. Chem. Educ. 87 202-4). PAES is an experimental system in which a pulse of infrared (IR) is absorbed into gas as internal energy, an oscillation of pressure (sound) appears, and then we can measure the absorptance of IR by the strength of sound. In this paper, we construct a simple mathematical model for PAES which is equivalent to the CR circuit. The energy absorption of an IR pulse into gas corresponds to the charge of a condenser and the heat diffusion to the outside corresponds to the energy dissipation by electric resistance. We analyse the experimental results by using this simple model, and check its validity. Although the model is simple, it explains phenomena occurring in PAES and can be a good educational resource.

Size- and Shape-Dependent Fluorescence Quenching of Gold Nanoparticles on Perylene Dye

DTIC Science & Technology

2013-01-01

Am. Chem. Soc. 2005 , 127 , 1216 . [10] S. Vukovic , S. Corni , B. Mennucci , J . Phys. Chem. C 2009 , 113 , 121 . procedure [ 11... J . Halas , S. Lal , W. S. Chang , S. Link , P. Nordlander , Chem. Rev. 2011 , 111 , 3913 . [3] S.-Y. Chen , J . J . Mock , R. T...Hill , A. Chilkoti , D. R. Smith , A. A. Lazarides , ACS Nano 2010 , 4 , 6535 . [4] C. J . Murphy , T. K. San , A. M. Gole , C. J

Quantum Mechanical Studies of Molecular Hyperpolarizabilities.

DTIC Science & Technology

1980-04-30

exponent , reflects the screening of an electron in a given orbital by the interior electrons in the atom or molecule. In practice, when studying...Basis sets have evolved over the years in molecular quantum mechanics until sets of orbital exponents for the different atoms composing the molecule have...and R. P. Hurst , J. Chem. Phys. 46, 2356 (1967); S. P. LickmannI and J. W. Moskowitz, J. Chem. Phys. 54, 3622 7T971). 26. T. H. Dunning, J. Chem. Phys

Studies of a Ras Antagonist in Breast Cancer

DTIC Science & Technology

2005-05-01

growth by Farensylthiosalicylic acid. J Biol Chem 1995; 270: 22268- 22270 . [19] Egozi Y, Weisz B, Gana-Weisz M, Ben-Baruch G, and Kloog Y, Growth...growth by Farensylthiosalisylic acid. J Biol Chem 270(35) (1995) 22268- 22270 . [71] Y. Egozi, B. Weisz, M. Gana-Weisz, G. Ben-Baruch, and Y. Kloog, Growth...G, Marciano D, Egozi Y, Kloog Y 1995 Selective inhibition of Ras- dependent cell growth by farnesylthiosalisylic acid. J Biol Chem 270:22263- 22270 40

Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates

DTIC Science & Technology

2015-06-02

formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones . Phys. Chem. Chem. Phys. 2013, 15, 16841-16852. [39...dioxolan-3-ol – our second case study - we confirmed that fragmentation of the cyclic peroxide leads to two possible pairs of acid and aldehyde products...Rate Prediction via Group Additivity, Part 2: H-Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes , and Acids by H Atoms. J. Phys. Chem. A 2001, 105

Physics and chemistry-driven artificial neural network for predicting bioactivity of peptides and proteins and their design.

PubMed

Huang, Ri-Bo; Du, Qi-Shi; Wei, Yu-Tuo; Pang, Zong-Wen; Wei, Hang; Chou, Kuo-Chen

2009-02-07

Predicting the bioactivity of peptides and proteins is an important challenge in drug development and protein engineering. In this study we introduce a novel approach, the so-called "physics and chemistry-driven artificial neural network (Phys-Chem ANN)", to deal with such a problem. Unlike the existing ANN approaches, which were designed under the inspiration of biological neural system, the Phys-Chem ANN approach is based on the physical and chemical principles, as well as the structural features of proteins. In the Phys-Chem ANN model the "hidden layers" are no longer virtual "neurons", but real structural units of proteins and peptides. It is a hybridization approach, which combines the linear free energy concept of quantitative structure-activity relationship (QSAR) with the advanced mathematical technique of ANN. The Phys-Chem ANN approach has adopted an iterative and feedback procedure, incorporating both machine-learning and artificial intelligence capabilities. In addition to making more accurate predictions for the bioactivities of proteins and peptides than is possible with the traditional QSAR approach, the Phys-Chem ANN approach can also provide more insights about the relationship between bioactivities and the structures involved than the ANN approach does. As an example of the application of the Phys-Chem ANN approach, a predictive model for the conformational stability of human lysozyme is presented.

Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem.

PubMed

Karthikeyan, M; Krishnan, S; Pandey, Anil Kumar; Bender, Andreas; Tropsha, Alexander

2008-04-01

We present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its "plug-in architecture". The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.ncl.res.in/chemstar/.

Guidelines for software inspections

NASA Technical Reports Server (NTRS)

1983-01-01

Quality control inspections are software problem finding procedures which provide defect removal as well as improvements in software functionality, maintenance, quality, and development and testing methodology is discussed. The many side benefits include education, documentation, training, and scheduling.

The New Microcomputer Development Technology: Implications for the Economics Instructor and Software Author.

ERIC Educational Resources Information Center

Boyd, David W.

1993-01-01

Asserts that a new generation of software authoring applications has led to improvements in the development of economics education software. Describes new software development applications and discusses how to use them. Concludes that object-oriented programming helps economists develop their own courseware. (CFR)

Adaptive Educational Software by Applying Reinforcement Learning

ERIC Educational Resources Information Center

Bennane, Abdellah

2013-01-01

The introduction of the intelligence in teaching software is the object of this paper. In software elaboration process, one uses some learning techniques in order to adapt the teaching software to characteristics of student. Generally, one uses the artificial intelligence techniques like reinforcement learning, Bayesian network in order to adapt…

Educational Software for First Order Logic Semantics in Introductory Logic Courses

ERIC Educational Resources Information Center

Mauco, María Virginia; Ferrante, Enzo; Felice, Laura

2014-01-01

Basic courses on logic are common in most computer science curricula. Students often have difficulties in handling formalisms and getting familiar with them. Educational software helps to motivate and improve the teaching-learning processes. Therefore, incorporating these kinds of tools becomes important, because they contribute to gaining…

Engaging New Software.

ERIC Educational Resources Information Center

Allen, Denise

1994-01-01

Reviews three educational computer software products: (1) a compact disc-read only memory (CD-ROM) bundle of five mathematics programs from the Apple Education Series; (2) "Sammy's Science House," with science activities for preschool through second grade (Edmark); and (3) "The Cat Came Back," an interactive CD-ROM game designed to build language…

GESTALT: A Framework for Redesign of Educational Software

ERIC Educational Resources Information Center

Puustinen, M.; Baker, M.; Lund, K.

2006-01-01

Design of educational multimedia rarely starts from scratch, but rather by attempting to reuse existing software. Although redesign has been an issue in research on evaluation and on learning objects, how it should be carried out in a principled way has remained relatively unexplored. Furthermore, understanding how empirical research on…

Public Domain Software for Education.

ERIC Educational Resources Information Center

Scholastech, Inc., Cambridge, MA.

This report describes a project undertaken by Scholastech, a public charity addressing the development needs of computing educators, which was designed to advocate and support the increased use of free software in the college curriculum. The first of five sections provides a brief overview and statement of project objectives, i.e., to serve…

Quick Prototyping of Educational Software: An Object-Oriented Approach.

ERIC Educational Resources Information Center

Wong, Simon C-H

1994-01-01

Introduces and demonstrates a quick-prototyping model for educational software development that can be used by teachers developing their own courseware using an object-oriented programming system. Development of a courseware package called "The Match-Maker" is explained as an example that uses HyperCard for quick prototyping. (Contains…

Microcomputer Software Programs for Vocational Education.

ERIC Educational Resources Information Center

Rodenstein, Judith, Ed.; Lambert, Roger, Ed.

Over 200 microcomputer software packages applicable to vocational education are listed. Most of the programs are available for the Apple, TRS-80, and Commodore microcomputers. The packages have been reviewed, but have not been formally evaluated. Titles of the programs with names and addresses of the distributors are provided. Telephone numbers…

Use of Prezi Software to Support and Expand Extension Outreach and Education

ERIC Educational Resources Information Center

Elnakib, Sara

2018-01-01

Working with innovative technologies helps Extension professionals promote, enhance, and expand outreach. Innovative software, for example, can support educators in creating presentations that better accommodate various types of learners and appeal to new audiences. This article highlights one such technology: Prezi. Prezi is a free software…

Distance Education: The Technology--What You Need To Know To Succeed, An Overview.

ERIC Educational Resources Information Center

Riedling, Ann M.

1999-01-01

Explores distance-education evolution and research concerning distance-learning formats. Outlines nine mechanisms (electronic-mail, discussion lists/limited conferencing, telnet, FTP/Gopher, WWW, SLIP/PPP, advanced conferencing software, proprietary software vs. open standards, virtual reality) of the Internet which provide for fundamental changes…

Governing Software: Networks, Databases and Algorithmic Power in the Digital Governance of Public Education

ERIC Educational Resources Information Center

Williamson, Ben

2015-01-01

This article examines the emergence of "digital governance" in public education in England. Drawing on and combining concepts from software studies, policy and political studies, it identifies some specific approaches to digital governance facilitated by network-based communications and database-driven information processing software…

The ORNL Chemical Technology Division, 1950-1994

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

Jolley, R.L.; Genung, R.K.; McNeese, L.E.

1994-10-01

This document attempts to reconstruct the role played by the Chemical Technology Division (Chem Tech) of the Oak Ridge National Laboratory (ORNL) in the atomic era since the 1940`s related to the development and production of nuclear weapons and power reactors. Chem Tech`s early contributions were landmark pioneering studies. Unknown and dimly perceived problems like chemical hazards, radioactivity, and criticality had to be dealt with. New chemical concepts and processes had to be developed to test the new theories being developed by physicists. New engineering concepts had to be developed and demonstrated in order to build facilities and equipment thatmore » had never before been attempted. Chem Tech`s role was chemical separations, especially uranium and plutonium, and nuclear fuel reprocessing. With diversification of national and ORNL missions, Chem Tech undertook R&D studies in many areas including biotechnology; clinical and environmental chemistry; nuclear reactors; safety regulations; effective and safe waste management and disposal; computer modeling and informational databases; isotope production; and environmental control. The changing mission of Chem Tech are encapsulated in the evolving activities.« less

Robotic Software for the Thacher Observatory

NASA Astrophysics Data System (ADS)

Lawrence, George; Luebbers, Julien; Eastman, Jason D.; Johnson, John A.; Swift, Jonathan

2018-06-01

The Thacher Observatory—a research and educational facility located in Ojai, CA—uses a 0.7 meter telescope to conduct photometric research on a variety of targets including eclipsing binaries, exoplanet transits, and supernovae. Currently, observations are automated using commercial software. In order to expand the flexibility for specialized scientific observations and to increase the educational value of the facility on campus, we are adapting and implementing the custom observatory control software and queue scheduling developed for the Miniature Exoplanet Radial Velocity Array (MINERVA) to the Thacher Observatory. We present the design and implementation of this new software as well as its demonstrated functionality on the Thacher Observatory.

Learning & Personality Types: A Case Study of a Software Design Course

ERIC Educational Resources Information Center

Ahmed, Faheem; Campbell, Piers; Jaffar, Ahmad; Alkobaisi, Shayma; Campbell, Julie

2010-01-01

The software industry has continued to grow over the past decade and there is now a need to provide education and hands-on training to students in various phases of software life cycle. Software design is one of the vital phases of the software development cycle. Psychological theories assert that not everybody is fit for all kind of tasks as…

Dinitrogen Difluoride Chemistry. Improved Synthesis of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9 High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F+, and Mechanism of the trans-cis Isomerization of N2F2 (Preprint)

DTIC Science & Technology

2010-05-01

measurements of Pankratov and Sokolov who found that within experimental error this value was close to zero.48 We note that the current calculations are...Z. Chem. Phys. Lett. 1977, 50, 418. 9. Christe, K. O.; Wilson, R. D.; Wilson, W. W.; Bau, R.; Sukumar, S.; Dixon, D. A. J. Am. Chem. Soc. 1991 , 113...Phys. Chem. Ref. Data, Mono. 9, Suppl. 1 (1998). 48. Pankratov , A. V.; Sokolov, O. M. Russ. J. Inorg. Chem. 1966, 11, 943. 49. Christe, K. O

Gamification as a tool for enhancing graduate medical education

PubMed Central

Nevin, Christa R; Westfall, Andrew O; Rodriguez, J Martin; Dempsey, Donald M; Cherrington, Andrea; Roy, Brita; Patel, Mukesh; Willig, James H

2014-01-01

Introduction The last decade has seen many changes in graduate medical education training in the USA, most notably the implementation of duty hour standards for residents by the Accreditation Council of Graduate Medical Education. As educators are left to balance more limited time available between patient care and resident education, new methods to augment traditional graduate medical education are needed. Objectives To assess acceptance and use of a novel gamification-based medical knowledge software among internal medicine residents and to determine retention of information presented to participants by this medical knowledge software. Methods We designed and developed software using principles of gamification to deliver a web-based medical knowledge competition among internal medicine residents at the University of Alabama (UA) at Birmingham and UA at Huntsville in 2012–2013. Residents participated individually and in teams. Participants accessed daily questions and tracked their online leaderboard competition scores through any internet-enabled device. We completed focus groups to assess participant acceptance and analysed software use, retention of knowledge and factors associated with loss of participants (attrition). Results Acceptance: In focus groups, residents (n=17) reported leaderboards were the most important motivator of participation. Use: 16 427 questions were completed: 28.8% on Saturdays/Sundays, 53.1% between 17:00 and 08:00. Retention of knowledge: 1046 paired responses (for repeated questions) were collected. Correct responses increased by 11.9% (p<0.0001) on retest. Differences per time since question introduction, trainee level and style of play were observed. Attrition: In ordinal regression analyses, completing more questions (0.80 per 10% increase; 0.70 to 0.93) decreased, while postgraduate year 3 class (4.25; 1.44 to 12.55) and non-daily play (4.51; 1.50 to 13.58) increased odds of attrition. Conclusions Our software-enabled, gamification-based educational intervention was well accepted among our millennial learners. Coupling software with gamification and analysis of trainee use and engagement data can be used to develop strategies to augment learning in time-constrained educational settings. PMID:25352673

Gamification as a tool for enhancing graduate medical education.

PubMed

Nevin, Christa R; Westfall, Andrew O; Rodriguez, J Martin; Dempsey, Donald M; Cherrington, Andrea; Roy, Brita; Patel, Mukesh; Willig, James H

2014-12-01

The last decade has seen many changes in graduate medical education training in the USA, most notably the implementation of duty hour standards for residents by the Accreditation Council of Graduate Medical Education. As educators are left to balance more limited time available between patient care and resident education, new methods to augment traditional graduate medical education are needed. To assess acceptance and use of a novel gamification-based medical knowledge software among internal medicine residents and to determine retention of information presented to participants by this medical knowledge software. We designed and developed software using principles of gamification to deliver a web-based medical knowledge competition among internal medicine residents at the University of Alabama (UA) at Birmingham and UA at Huntsville in 2012-2013. Residents participated individually and in teams. Participants accessed daily questions and tracked their online leaderboard competition scores through any internet-enabled device. We completed focus groups to assess participant acceptance and analysed software use, retention of knowledge and factors associated with loss of participants (attrition). Acceptance: In focus groups, residents (n=17) reported leaderboards were the most important motivator of participation. Use: 16 427 questions were completed: 28.8% on Saturdays/Sundays, 53.1% between 17:00 and 08:00. Retention of knowledge: 1046 paired responses (for repeated questions) were collected. Correct responses increased by 11.9% (p<0.0001) on retest. Differences per time since question introduction, trainee level and style of play were observed. Attrition: In ordinal regression analyses, completing more questions (0.80 per 10% increase; 0.70 to 0.93) decreased, while postgraduate year 3 class (4.25; 1.44 to 12.55) and non-daily play (4.51; 1.50 to 13.58) increased odds of attrition. Our software-enabled, gamification-based educational intervention was well accepted among our millennial learners. Coupling software with gamification and analysis of trainee use and engagement data can be used to develop strategies to augment learning in time-constrained educational settings. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

PREVAPORATION PERFORMANCE PREDICTION SOFTWARE

EPA Science Inventory

The Pervaporation, Performance, Prediction Software and Database (PPPS&D) computer software program is currently being developed within the USEPA, NRMRL. The purpose of the PPPS&D program is to educate and assist potential users in identifying opportunities for using pervaporati...

Finding the Right Educational Software for Your Child.

ERIC Educational Resources Information Center

Moore, Jack

1990-01-01

Ideas are presented for identifying, evaluating, and selecting instructional software for children with special needs. The article notes several library research tools as sources of information and lists specific questions to consider when evaluating software. (JDD)

Time-Accurate Computational Fluid Dynamics Simulation of a Pair of Moving Solid Rocket Boosters

NASA Technical Reports Server (NTRS)

Strutzenberg, Louise L.; Williams, Brandon R.

2011-01-01

Since the Columbia accident, the threat to the Shuttle launch vehicle from debris during the liftoff timeframe has been assessed by the Liftoff Debris Team at NASA/MSFC. In addition to engineering methods of analysis, CFD-generated flow fields during the liftoff timeframe have been used in conjunction with 3-DOF debris transport methods to predict the motion of liftoff debris. Early models made use of a quasi-steady flow field approximation with the vehicle positioned at a fixed location relative to the ground; however, a moving overset mesh capability has recently been developed for the Loci/CHEM CFD software which enables higher-fidelity simulation of the Shuttle transient plume startup and liftoff environment. The present work details the simulation of the launch pad and mobile launch platform (MLP) with truncated solid rocket boosters (SRBs) moving in a prescribed liftoff trajectory derived from Shuttle flight measurements. Using Loci/CHEM, time-accurate RANS and hybrid RANS/LES simulations were performed for the timeframe T0+0 to T0+3.5 seconds, which consists of SRB startup to a vehicle altitude of approximately 90 feet above the MLP. Analysis of the transient flowfield focuses on the evolution of the SRB plumes in the MLP plume holes and the flame trench, impingement on the flame deflector, and especially impingment on the MLP deck resulting in upward flow which is a transport mechanism for debris. The results show excellent qualitative agreement with the visual record from past Shuttle flights, and comparisons to pressure measurements in the flame trench and on the MLP provide confidence in these simulation capabilities.

The Development and Study of Molecular Electronic Switches and their Field-Effect Transistor (FET) Device Properties

DTIC Science & Technology

2015-02-27

Grand Rapids, MI) meetings and conferences. References 1. L.N Lucas, J.J.D. de Jong, J.H. van Esch, R.M. Kellogg , B.L. Berringa. Eur. J. Org...R.M. Kellogg , H.L. Feringa, H.L. Eur. J. Org. Chem., 2003, 155-166. 6. B. Qin, R. Yao, X. Zhao, H. Tian. Org. Biomol. Chem., 1, 2003, 2187-2191...7. L.N. Lucas, J.H. van Euch, R.M. Kellogg , B. Feringa. Chem. Comm., 1998, 2313-2314.

Studies on Relaxation Behavior of Corona Poled Aromatic Dipolar Molecules in a Polymer Matrix

DTIC Science & Technology

1990-08-03

concentration upto 30 weight percent. Orientation As expected optically responsive molecules are randomly oriented in the polymer matrix although a small amount...INSERT Figure 4 The retention of SH intensity of the small molecule such as MNA was found to be very poor in the PMMA matrix while the larger rodlike...Polym. Prepr. Am. Chem. Soc., Div. Polym. Chem. 24(2), 309 (1983). 16.- H. Ringsdorf and H. W. Schmidt. Makromol. Chem. 185, 1327 (1984). 17. S. Musikant

History of the AFRL/USC DARPA Program on Polynitrogen Chemistry. Volume 2

DTIC Science & Technology

2004-10-01

published by Pyykkoe and Runeberg in 1991 as part of a systematic study of the isoelectronic dicyanamide series, but little emphasis was given to N5+ as...2003, 244, 93. [3] K. O. Christe, R. D. Wilson, W. W. Wilson, R. Bau, S. Sukumar, D. A. Dixon, J. Am. Chem. Soc. 1991 , 113, 1991 . [4] P...Pyykkoe, N. Runeberg, J. Mol. Struct. (Theochem.) 1991 , 234, 279. [5] R. Rawls, Chem. & Eng. News, Jan. 25 issue, 1999, pg. 7. [6] P. Zurer, Chem

Molecular Interactions and Properties with Many-Body Methods

DTIC Science & Technology

1990-04-17

AFOSR have been identified in a book by Schaefer , Quantum Chemistry (Oxford, 1984), as being among the 149 most influential papers in the 50-year...Coupled Cluster Investigation of Isomerization Reactions: HCN*HNC, BH3CN-BH 3NC- and HCNBH3 *HNCBH3," J. Am. Chem. Soc. 110, 4926 (1988). 21. M. Rittby...Kucharski, J. Noga and R.J. Bartlett, J. Chem. Phys. 88, 1035 (1988). 49. H. Urban and R.J. Bartlett, J. Am. Chem. Soc. 110, 4926 (1988). 50. G.D

Mechanism of Hydrogen Production in [Fe-Fe]-Hydrogenase: A Density Functional Theory Study (Postprint)

DTIC Science & Technology

2007-03-01

Chem. Soc. 2001, 123, 1596-1601. (8) Volbeda, A.; Fontecilla-Camps, J. C. The Active Site and Catalytic Mechanism of NiFe Hydrogenases. Dalton Trans... Properties of Diiron Complexes Related to the [2Fe]H Subcluster of Fe-Only Hydrogenases. Inorg. Chem. 2002, 41, 1421-1429. (16) Bruschi, M.; Fantucci, P...Structural, Electronic, and Reactivity Properties of Complexes Related to the [2Fe]H Subcluster. Inorg. Chem. 2003, 42, 4773-4781. (17) Bruschi, M.; Fantucci

Calculation of the Gibbs Free Energy of Solvation and Dissociation of HCl in Water via Monte Carlo Simulations and Continuum Solvation Models

DTIC Science & Technology

2013-01-01

Narten, J. Chem. Phys., 1975, 63, 3624–3631. 10 A. Botti, F. Bruni, S. Imberti, M. A. Ricci and A. K. Soper , J. Chem. Phys., 2004, 121, 7840–7848. 11 D...10478. 48 I. Harsányi and L. Pusztai, J. Phys.: Condens. Matter, 2005, 17, S59–S65. 49 A. Botti, F. Bruni, M. A. Ricci and A. K. Soper , J. Chem. Phys

Copyright and the Assurance of Quality Courseware.

ERIC Educational Resources Information Center

Helm, Virginia M.

Issues related to the illegal copying or piracy of educational software in the schools and its potential effect on quality software availability are discussed. Copyright violation is examined as a reason some software producers may be abandoning the school software market. An explanation of what the copyright allows and prohibits in terms of…

The Effectiveness of Interactivity in Multimedia Software Tutorials

ERIC Educational Resources Information Center

Whitman, Lisa

2013-01-01

Many people face the challenge of finding effective computer-based software instruction, including employees who must learn how to use software applications for their job and students of distance education classes. Therefore, it is important to conduct research on how computer-based multimedia software tutorials should be designed so they are as…

Free Software and Free Textbooks

ERIC Educational Resources Information Center

Takhteyev, Yuri

2012-01-01

Some of the world's best and most sophisticated software is distributed today under "free" or "open source" licenses, which allow the recipients of such software to use, modify, and share it without paying royalties or asking for permissions. If this works for software, could it also work for educational resources, such as books? The economics of…

Delivering Software Process-Specific Project Courses in Tertiary Education Environment: Challenges and Solution

ERIC Educational Resources Information Center

Rong, Guoping; Shao, Dong

2012-01-01

The importance of delivering software process courses to software engineering students has been more and more recognized in China in recent years. However, students usually cannot fully appreciate the value of software process courses by only learning methodology and principle in the classroom. Therefore, a process-specific project course was…

Towards a Controlled Vocabulary on Software Engineering Education

ERIC Educational Resources Information Center

Pizard, Sebastián; Vallespir, Diego

2017-01-01

Software engineering is the discipline that develops all the aspects of the production of software. Although there are guidelines about what topics to include in a software engineering curricula, it is usually unclear which are the best methods to teach them. In any science discipline the construction of a classification schema is a common…

MicroSIFT Courseware Evaluations (199-222). Set 10. Including Subject and Title Indexes Covering Sets 1-10.

ERIC Educational Resources Information Center

Northwest Regional Educational Lab., Portland, OR.

This document consists of 24 microcomputer software package evaluations prepared by the MicroSIFT (Microcomputer Software and Information for Teachers) Clearinghouse at the Northwest Regional Educational Laboratory. Each software review lists source, cost, ability level, subject, topic, medium of transfer, required hardware, required software,…

Effects of the Meetings-Flow Approach on Quality Teamwork in the Training of Software Capstone Projects

ERIC Educational Resources Information Center

Chen, Chung-Yang; Hong, Ya-Chun; Chen, Pei-Chi

2014-01-01

Software development relies heavily on teamwork; determining how to streamline this collaborative development is an essential training subject in computer and software engineering education. A team process known as the meetings-flow (MF) approach has recently been introduced in software capstone projects in engineering programs at various…

Exploring faculty perceptions towards electronic health records for nursing education.

PubMed

Kowitlawakul, Y; Chan, S W C; Wang, L; Wang, W

2014-12-01

The use of electronic health records in nursing education is rapidly increasing worldwide. The successful implementation of electronic health records for nursing education software program relies on students as well as nursing faculty members. This study aimed to explore the experiences and perceptions of nursing faculty members using electronic health records for nursing education software program, and to identify the influential factors for successful implementation of this technology. This exploratory qualitative study was conducted using in-depth individual interviews at a university in Singapore. Seven faculty members participated in the study. The data were gathered and analysed at the end of the semester in the 2012/2013 academic year. The participants' perceptions of the software program were organized into three main categories: innovation, transition and integration. The participants perceived this technology as innovative, with both values and challenges for the users. In addition, using the new software program was perceived as transitional process. The integration of this technology required time from faculty members and students, as well as support from administrators. The software program had only been implemented for 2-3 months at the time of the interviews. Consequently, the participants might have lacked the necessary skill and competence and confidence to implement it successfully. In addition, the unequal exposure to the software program might have had an impact on participants' perceptions. The findings show that the integration of electronic health records into nursing education curricula is dependent on the faculty members' experiences with the new technology, as well as their perceptions of it. Hence, cultivating a positive attitude towards the use of new technologies is important. Electronic health records are significant applications of health information technology. Health informatics competency should be included as a required competency component in faculty professional development policy and programmes. © 2014 International Council of Nurses.

The LINDSAY Virtual Human Project: An immersive Approach to Anatomy and Physiology

ERIC Educational Resources Information Center

Tworek, Janet K.; Jamniczky, Heather A.; Jacob, Christian; Hallgrímsson, Benedikt; Wright, Bruce

2013-01-01

The increasing number of digital anatomy teaching software packages challenges anatomy educators on how to best integrate these tools for teaching and learning. Realistically, there exists a complex interplay of design, implementation, politics, and learning needs in the development and integration of software for education, each of which may be…

Designing Multimedia for Ecological Tourism in an Educational Setting.

ERIC Educational Resources Information Center

Passerini, Katia; Granger, Mary J.

This paper describes the development process of multimedia software designed to educate and provide awareness of ecotourism in Costa Rica. Ecotourism is a form of nature-based travel and recreational experience combining a respect for nature and local cultures with economic development incentives. The software intends to pursue the goals of…

Observations on online educational materials for powder diffraction crystallography software.

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

Toby, B. H.

2010-10-01

This article presents a series of approaches used to educate potential users of crystallographic software for powder diffraction. The approach that has been most successful in the author's opinion is the web lecture, where an audio presentation is coupled to a video-like record of the contents of the presenter's computer screen.

Incorporating Distance Learning into Counselor Education Programs: A Research Study.

ERIC Educational Resources Information Center

Wantz, Richard A.; Tromski, Donna M.; Mortsolf, Christina Joelle; Yoxtheimer, Greggory; Brill, Samantha; Cole, Alison

The purpose of this study is to determine the number of counselor education programs that utilize distance learning, to identify the distance learning software delivery products used, and to identify features of software used. The researchers also attempt to identify faculty perceptions related to and experience with the importance of distance…

319 Current Videos and Software for K-12 Law-Related Education.

ERIC Educational Resources Information Center

American Bar Association, Chicago, IL. Special Committee on Youth Education for Citizenship.

This publication assembles into one volume a comprehensive listing of more than 300 electronic media sources on the subject of law-related education (including the Bill of Rights, Constitution, the Courts, Congress, etc.) for grades kindergarten through 12. Items include laser disks, computer software, videotapes, and CD-ROMs (compact…

Educational Software Employing Group Competition Using an Interactive Electronic Whiteboard

ERIC Educational Resources Information Center

Otsuki, Yoko; Bandoh, Hirokazu; Kato, Naoki; Indurkhya, Bipin; Nakagawa, Masaki

2004-01-01

This article presents a design of educational software employing group competition using a large interactive electronic whiteboard, and a report on its experimental use. Group competition and collaboration are useful methods to cultivate originality and communication skills. To share the same space, the same large screen, and face-to-face…

Proposing a Mathematical Software Tool in Physics Secondary Education

ERIC Educational Resources Information Center

Baltzis, Konstantinos B.

2009-01-01

MathCad® is a very popular software tool for mathematical and statistical analysis in science and engineering. Its low cost, ease of use, extensive function library, and worksheet-like user interface distinguish it among other commercial packages. Its features are also well suited to educational process. The use of natural mathematical notation…

Common Grounds for Modelling Mathematics in Educational Software

ERIC Educational Resources Information Center

Neuper, Walther

2010-01-01

Two kinds of software, CAS and DGS, are starting to work towards mutual integration. This paper envisages common grounds for such integration based on principles of computer theorem proving (CTP). Presently, the CTP community seems to lack awareness as to which of their products' features might serve mathematics education from high-school to…

Form versus Function: Using Technology to Develop Individualized Education Programs for Students with Disabilities

ERIC Educational Resources Information Center

Wilson, Gloria Lodato; Michaels, Craig A.; Margolis, Howard

2005-01-01

This article discusses the use of IEP software applications from the perspectives of form (i.e., legally correct documents) and function (i.e., educationally appropriate individualized programs). The article provides an overview of the basic components of two fairly comprehensive IEP software programs and discusses the general strengths and…

Beyond the Evident Content Goals Part I. Tapping the Depth and Flow of the Educational Undercurrent.

ERIC Educational Resources Information Center

Dugdale, Sharon; Kibbey, David

1990-01-01

The first in a series of three articles, successful instructional materials from a 15-year software development effort are analyzed and characterized with special attention given to educational experiences intended to shape students' perceptions of the fundamental nature, interconnectedness, and usefulness of mathematics. The software programs…

The Design and Development of a Computerized Tool Support for Conducting Senior Projects in Software Engineering Education

ERIC Educational Resources Information Center

Chen, Chung-Yang; Teng, Kao-Chiuan

2011-01-01

This paper presents a computerized tool support, the Meetings-Flow Project Collaboration System (MFS), for designing, directing and sustaining the collaborative teamwork required in senior projects in software engineering (SE) education. Among many schools' SE curricula, senior projects serve as a capstone course that provides comprehensive…

How In-Service Teachers Develop Electronic Lessons

ERIC Educational Resources Information Center

Zsoldos-Marchis, Iuliana

2014-01-01

Computer assisted teaching (CAL) is considered to be a modern teaching method, but it is not widely used by teachers because lack of technology and adequate educational softwares in schools; or lack of teachers' knowledge on methodology and computer use. In order to select the most efficient educational software for their class, teachers should…

Computers in Life Science Education, 1989-1992.

ERIC Educational Resources Information Center

Modell, Harold, Ed.

1992-01-01

This document consists of four years (40 issues) of a newsletter devoted to computers in life science education. Titles of major articles in this collection include: (1) "Good Versus Bad Software: What Makes the Difference?" (G. Kearsly); (2) "Linkway: Hypermedia for IBM Personal Computers" (L. Kheriaty); (3) "Where's the Software: Parts 1-3" (4)…

Open Source, Openness, and Higher Education

ERIC Educational Resources Information Center

Wiley, David

2006-01-01

In this article David Wiley provides an overview of how the general expansion of open source software has affected the world of education in particular. In doing so, Wiley not only addresses the development of open source software applications for teachers and administrators, he also discusses how the fundamental philosophy of the open source…

Selling Software: How Vendors Manipulate Research and Cheat Students

ERIC Educational Resources Information Center

Oppenheimer, Todd

2007-01-01

Educational software makers are often rebuffed by educational authorities, whose endorsements could lead to governmental stamps of approval, and thus explosive sales. But they usually get warmer receptions in the offices of the nation's school superintendents, who are, after all, their primary customers. The system was not supposed to work this…

Educational Software for Illustration of Drainage, Evapotranspiration, and Crop Yield.

ERIC Educational Resources Information Center

Khan, A. H.; And Others

1996-01-01

Describes a study that developed a software package for illustrating drainage, evapotranspiration, and crop yield as influenced by water conditions. The software is a tool for depicting water's influence on crop production in western Kansas. (DDR)

Challenges of Implementing Free and Open Source Software (FOSS): Evidence from the Indian Educational Setting

ERIC Educational Resources Information Center

Thankachan, Briju; Moore, David Richard

2017-01-01

The use of Free and Open Source Software (FOSS), a subset of Information and Communication Technology (ICT), can reduce the cost of purchasing software. Despite the benefit in the initial purchase price of software, deploying software requires total cost that goes beyond the initial purchase price. Total cost is a silent issue of FOSS and can only…

Online survey software as a data collection tool for medical education: A case study on lesson plan assessment.

PubMed

Kimiafar, Khalil; Sarbaz, Masoumeh; Sheikhtaheri, Abbas

2016-01-01

Background: There are no general strategies or tools to evaluate daily lesson plans; however, assessments conducted using traditional methods usually include course plans. This study aimed to evaluate the strengths and weaknesses of online survey software in collecting data on education in medical fields and the application of such softwares to evaluate students' views and modification of lesson plans. Methods: After investigating the available online survey software, esurveypro was selected for assessing daily lesson plans. After using the software for one semester, a questionnaire was prepared to assess the advantages and disadvantages of this method and students' views in a cross-sectional study. Results: The majority of the students (51.7%) rated the evaluation of classes per session (lesson plans) using the online survey as useful or very useful. About 51% (n=36) of the students considered this method effective in improving the management of each session, 67.1% (n=47) considered it effective in improving the management of sessions for the next semester, and 51.4% (n=36) said it had a high impact on improving the educational content of subsequent sessions. Finally, 61.4% (n=43) students expressed high and very high levels of satisfaction with using an online survey at each session. Conclusion: The use of online surveys may be appropriate to improve lesson plans and educational planning at different levels. This method can be used for other evaluations and for assessing people's opinions at different levels of an educational system.

ChemRad Sample Form Instructions

EPA Pesticide Factsheets

These instructons are intended to assist registered users of the EPA Region 8 Drinking Water Watch website who would like to create ChemRad Sample Forms for monitoring that is required during the current year.

Soil diversity and hydration as observed by ChemCam at Gale crater, Mars

USGS Publications Warehouse

Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schroder, S.; Cousin, A.; Berger, G.; Clegg, S.M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R.C.; Fabre, C.; Goetz, W.; Bish, D.L.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, Ryan Bradley; Rampe, E.; McConnochie, T.H.; Pinet, P.; Blaney, D.; ,; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J.G.; Bridges, N.; Clark, B. C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M.D.; Fisk, M. R.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M.B.; Melikechi, N.; Mezzacappa, Alissa; Mischna, M.A.; Moores, J.E.; Newsom, H.; Ollila, A.; ,; Renno, N.; Sirven, J.B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.

2013-01-01

The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

Soil diversity and hydration as observed by ChemCam at Gale crater, Mars.

PubMed

Meslin, P-Y; Gasnault, O; Forni, O; Schröder, S; Cousin, A; Berger, G; Clegg, S M; Lasue, J; Maurice, S; Sautter, V; Le Mouélic, S; Wiens, R C; Fabre, C; Goetz, W; Bish, D; Mangold, N; Ehlmann, B; Lanza, N; Harri, A-M; Anderson, R; Rampe, E; McConnochie, T H; Pinet, P; Blaney, D; Léveillé, R; Archer, D; Barraclough, B; Bender, S; Blake, D; Blank, J G; Bridges, N; Clark, B C; DeFlores, L; Delapp, D; Dromart, G; Dyar, M D; Fisk, M; Gondet, B; Grotzinger, J; Herkenhoff, K; Johnson, J; Lacour, J-L; Langevin, Y; Leshin, L; Lewin, E; Madsen, M B; Melikechi, N; Mezzacappa, A; Mischna, M A; Moores, J E; Newsom, H; Ollila, A; Perez, R; Renno, N; Sirven, J-B; Tokar, R; de la Torre, M; d'Uston, L; Vaniman, D; Yingst, A

2013-09-27

The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

Improving integrative searching of systems chemical biology data using semantic annotation.

PubMed

Chen, Bin; Ding, Ying; Wild, David J

2012-03-08

Systems chemical biology and chemogenomics are considered critical, integrative disciplines in modern biomedical research, but require data mining of large, integrated, heterogeneous datasets from chemistry and biology. We previously developed an RDF-based resource called Chem2Bio2RDF that enabled querying of such data using the SPARQL query language. Whilst this work has proved useful in its own right as one of the first major resources in these disciplines, its utility could be greatly improved by the application of an ontology for annotation of the nodes and edges in the RDF graph, enabling a much richer range of semantic queries to be issued. We developed a generalized chemogenomics and systems chemical biology OWL ontology called Chem2Bio2OWL that describes the semantics of chemical compounds, drugs, protein targets, pathways, genes, diseases and side-effects, and the relationships between them. The ontology also includes data provenance. We used it to annotate our Chem2Bio2RDF dataset, making it a rich semantic resource. Through a series of scientific case studies we demonstrate how this (i) simplifies the process of building SPARQL queries, (ii) enables useful new kinds of queries on the data and (iii) makes possible intelligent reasoning and semantic graph mining in chemogenomics and systems chemical biology. Chem2Bio2OWL is available at http://chem2bio2rdf.org/owl. The document is available at http://chem2bio2owl.wikispaces.com.

Element Distribution in Silicon Refining: Thermodynamic Model and Industrial Measurements

NASA Astrophysics Data System (ADS)

Næss, Mari K.; Kero, Ida; Tranell, Gabriella; Tang, Kai; Tveit, Halvard

2014-11-01

To establish an overview of impurity elemental distribution among silicon, slag, and gas/fume in the refining process of metallurgical grade silicon (MG-Si), an industrial measurement campaign was performed at the Elkem Salten MG-Si plant in Norway. Samples of in- and outgoing mass streams, i.e., tapped Si, flux and cooling materials, refined Si, slag, and fume, were analyzed by high-resolution inductively coupled plasma mass spectrometry (HR-ICP-MS), with respect to 62 elements. The elemental distributions were calculated and the experimental data compared with equilibrium estimations based on commercial and proprietary, published databases and carried out using the ChemSheet software. The results are discussed in terms of boiling temperatures, vapor pressures, redox potentials, and activities of the elements. These model calculations indicate a need for expanded databases with more and reliable thermodynamic data for trace elements in general and fume constituents in particular.

A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method

NASA Astrophysics Data System (ADS)

Bush, I. J.; Todorov, I. T.; Smith, W.

2006-09-01

The Smoothed Particle Mesh Ewald method [U. Essmann, L. Perera, M.L. Berkowtz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577] for calculating long ranged forces in molecular simulation has been adapted for the parallel molecular dynamics code DL_POLY_3 [I.T. Todorov, W. Smith, Philos. Trans. Roy. Soc. London 362 (2004) 1835], making use of a novel 3D Fast Fourier Transform (DAFT) [I.J. Bush, The Daresbury Advanced Fourier transform, Daresbury Laboratory, 1999] that perfectly matches the Domain Decomposition (DD) parallelisation strategy [W. Smith, Comput. Phys. Comm. 62 (1991) 229; M.R.S. Pinches, D. Tildesley, W. Smith, Mol. Sim. 6 (1991) 51; D. Rapaport, Comput. Phys. Comm. 62 (1991) 217] of the DL_POLY_3 code. In this article we describe software adaptations undertaken to import this functionality and provide a review of its performance.

GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison

PubMed Central

Ma, Chao; Wang, Lirong; Xie, Xiang-Qun

2012-01-01

Chemical similarity calculation plays an important role in compound library design, virtual screening, and “lead” optimization. In this manuscript, we present a novel GPU-accelerated algorithm for all-vs-all Tanimoto matrix calculation and nearest neighbor search. By taking advantage of multi-core GPU architecture and CUDA parallel programming technology, the algorithm is up to 39 times superior to the existing commercial software that runs on CPUs. Because of the utilization of intrinsic GPU instructions, this approach is nearly 10 times faster than existing GPU-accelerated sparse vector algorithm, when Unity fingerprints are used for Tanimoto calculation. The GPU program that implements this new method takes about 20 minutes to complete the calculation of Tanimoto coefficients between 32M PubChem compounds and 10K Active Probes compounds, i.e., 324G Tanimoto coefficients, on a 128-CUDA-core GPU. PMID:21692447

Open cyberGIS software for geospatial research and education in the big data era

NASA Astrophysics Data System (ADS)

Wang, Shaowen; Liu, Yan; Padmanabhan, Anand

CyberGIS represents an interdisciplinary field combining advanced cyberinfrastructure, geographic information science and systems (GIS), spatial analysis and modeling, and a number of geospatial domains to improve research productivity and enable scientific breakthroughs. It has emerged as new-generation GIS that enable unprecedented advances in data-driven knowledge discovery, visualization and visual analytics, and collaborative problem solving and decision-making. This paper describes three open software strategies-open access, source, and integration-to serve various research and education purposes of diverse geospatial communities. These strategies have been implemented in a leading-edge cyberGIS software environment through three corresponding software modalities: CyberGIS Gateway, Toolkit, and Middleware, and achieved broad and significant impacts.

SEI Software Engineering Education Directory.

DTIC Science & Technology

1987-02-01

Software Design and Development Gilbert. Philip Systems: CDC Cyber 170/750 CDC Cyber 170760 DEC POP 11/44 PRIME AT&T 3B5 IBM PC IBM XT IBM RT...Macintosh VAx 8300 Software System Development and Laboratory CS 480/480L U P X T Textbooks: Software Design and Development Gilbert, Philip Systems: CDC...Acting Chair (618) 692-2386 Courses: Software Design and Development CS 424 U P E Y Textbooks: Software Design and Development, Gilbert, Philip Topics

PubChem3D: conformer ensemble accuracy

PubMed Central

2013-01-01

Background PubChem is a free and publicly available resource containing substance descriptions and their associated biological activity information. PubChem3D is an extension to PubChem containing computationally-derived three-dimensional (3-D) structures of small molecules. All the tools and services that are a part of PubChem3D rely upon the quality of the 3-D conformer models. Construction of the conformer models currently available in PubChem3D involves a clustering stage to sample the conformational space spanned by the molecule. While this stage allows one to downsize the conformer models to more manageable size, it may result in a loss of the ability to reproduce experimentally determined “bioactive” conformations, for example, found for PDB ligands. This study examines the extent of this accuracy loss and considers its effect on the 3-D similarity analysis of molecules. Results The conformer models consisting of up to 100,000 conformers per compound were generated for 47,123 small molecules whose structures were experimentally determined, and the conformers in each conformer model were clustered to reduce the size of the conformer model to a maximum of 500 conformers per molecule. The accuracy of the conformer models before and after clustering was evaluated using five different measures: root-mean-square distance (RMSD), shape-optimized shape-Tanimoto (STST-opt) and combo-Tanimoto (ComboTST-opt), and color-optimized color-Tanimoto (CTCT-opt) and combo-Tanimoto (ComboTCT-opt). On average, the effect of clustering decreased the conformer model accuracy, increasing the conformer ensemble’s RMSD to the bioactive conformer (by 0.18 ± 0.12 Å), and decreasing the STST-opt, ComboTST-opt, CTCT-opt, and ComboTCT-opt scores (by 0.04 ± 0.03, 0.16 ± 0.09, 0.09 ± 0.05, and 0.15 ± 0.09, respectively). Conclusion This study shows the RMSD accuracy performance of the PubChem3D conformer models is operating as designed. In addition, the effect of PubChem3D sampling on 3-D similarity measures shows that there is a linear degradation of average accuracy with respect to molecular size and flexibility. Generally speaking, one can likely expect the worst-case minimum accuracy of 90% or more of the PubChem3D ensembles to be 0.75, 1.09, 0.43, and 1.13, in terms of STST-opt, ComboTST-opt, CTCT-opt, and ComboTCT-opt, respectively. This expected accuracy improves linearly as the molecule becomes smaller or less flexible. PMID:23289532

Software for the Humanities and Social Sciences.

ERIC Educational Resources Information Center

National Collegiate Software Clearinghouse, Raleigh, NC.

This computer software program bibliography available from the National Collegiate Software Clearinghouse (NCSC) includes programs for college students and researchers in anthropology, economics and business, education, English and text analysis, foreign language, general interest, history, management, philosophy and religion, political science,…

Chem/bio sensing with non-classical light and integrated photonics.

PubMed

Haas, J; Schwartz, M; Rengstl, U; Jetter, M; Michler, P; Mizaikoff, B

2018-01-29

Modern quantum technology currently experiences extensive advances in applicability in communications, cryptography, computing, metrology and lithography. Harnessing this technology platform for chem/bio sensing scenarios is an appealing opportunity enabling ultra-sensitive detection schemes. This is further facilliated by the progress in fabrication, miniaturization and integration of visible and infrared quantum photonics. Especially, the combination of efficient single-photon sources together with waveguiding/sensing structures, serving as active optical transducer, as well as advanced detector materials is promising integrated quantum photonic chem/bio sensors. Besides the intrinsic molecular selectivity and non-destructive character of visible and infrared light based sensing schemes, chem/bio sensors taking advantage of non-classical light sources promise sensitivities beyond the standard quantum limit. In the present review, recent achievements towards on-chip chem/bio quantum photonic sensing platforms based on N00N states are discussed along with appropriate recognition chemistries, facilitating the detection of relevant (bio)analytes at ultra-trace concentration levels. After evaluating recent developments in this field, a perspective for a potentially promising sensor testbed is discussed for reaching integrated quantum sensing with two fiber-coupled GaAs chips together with semiconductor quantum dots serving as single-photon sources.

Surface Control of Cold Hibernated Elastic Memory Self-Deployable Structure

NASA Technical Reports Server (NTRS)

Sokolowski, Witold M.; Ghaffarian, Reza

2006-01-01

A new class of simple, reliable, lightweight, low packaging volume and cost, self-deployable structures has been developed for use in space and commercial applications. This technology called 'cold hibernated elastic memory' (CHEM) utilizes shape memory polymers (SMP)in open cellular (foam) structure or sandwich structures made of shape memory polymer foam cores and polymeric composite skins. Some of many potential CHEM space applications require a high precision deployment and surface accuracy during operation. However, a CHEM structure could be slightly distorted by the thermo-mechanical processing as well as by thermal space environment Therefore, the sensor system is desirable to monitor and correct the potential surface imperfection. During these studies, the surface control of CHEM smart structures was demonstrated using a Macro-Fiber Composite (MFC) actuator developed by the NASA LaRC and US Army ARL. The test results indicate that the MFC actuator performed well before and after processing cycles. It reduced some residue compressive strain that in turn corrected very small shape distortion after each processing cycle. The integrated precision strain gages were detecting only a small flat shape imperfection indicating a good recoverability of original shape of the CHEM test structure.

77 FR 57541 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-18

...-600 series airplanes. This proposed AD was prompted by reports of early fatigue cracks at chem- mill... the fuselage skin at certain locations at chem-mill areas, and repair if necessary. We are proposing...

Using Q-Chem on the Peregrine System | High-Performance Computing | NREL

Science.gov Websites

initio quantum chemistry package with special strengths in excited state methods, non-adiabatic coupling , solvation models, explicitly correlated wavefunction methods, and cutting-edge DFT. Running Q-Chem on

ChemCam Mast Unit Being Prepared for Laser Firing

NASA Image and Video Library

2010-12-23

Researchers prepare for a test of the Chemistry and Camera ChemCam instrument that will fly on NASA Mars Science Laboratory mission; researchers are preparing the instrument mast unit for a laser firing test.

Readying ChemCam

NASA Image and Video Library

2012-08-17

This image shows the calibration target for the Chemistry and Camera ChemCam instrument on NASA Curiosity rover. The calibration target is one square and a group of nine circles that look dark in the black-and-white image.

Free/Libre Open Source Software Implementation in Schools: Evidence from the Field and Implications for the Future

ERIC Educational Resources Information Center

Lin, Yu-Wei; Zini, Enrico

2008-01-01

This empirical paper shows how free/libre open source software (FLOSS) contributes to mutual and collaborative learning in an educational environment. Unlike proprietary software, FLOSS allows extensive customisation of software to support the needs of local users better. This also allows users to participate more proactively in the development…

Cross-National Attitudes and Perceptions Concerning Software Piracy: A Comparative Study of Students from the United States and China

ERIC Educational Resources Information Center

Rawlinson, David R.; Lupton, Robert A.

2007-01-01

Students' attitudes and perceptions regarding the use of unlicensed software are important to educators and businesses. Students have a proven propensity to pirate software and other intellectual property. By understanding how attitudes and perceptions toward software piracy differ among university students in a cross-national context, educators…

CrossTalk: The Journal of Defense Software Engineering. Volume 21, Number 1

DTIC Science & Technology

2008-01-01

project manage- ment and the individual components of the software life-cycle model ; it will be awarded for...software professionals that had been formally educated in software project manage- ment. The study indicated that our industry is lacking in program managers...soft- ware developments get bigger, more complicated, and more dependent on senior software pro- fessionals to get the project on the right path

Evaluation of an educational technology regarding clinical evaluation of preterm newborns.

PubMed

Fonseca, Luciana Mara Monti; Aredes, Natália Del'Angelo; Leite, Adriana Moraes; dos Santos, Claudia Benedita; de Lima, Regina Aparecida Garcia; Scochi, Carmen Gracinda Silvan

2013-02-01

To evaluate, from the students' point of view, educational software developed as a tool to help teachers and students in neonatal nursing. The study evaluates the contents and simulations addressed in the software. A total of 57 undergraduate nursing students affiliated with five Brazilian public colleges participated. The general assessment of the software was highly satisfactory: 82.4% of the sample characterized the software as quite effective as a teaching tool. Most components were assessed as good or very good. The participants' suggestions and comments are being considered in the improvement and adaptation of the new software version. The results show that the product is adequate for use in neonatal nursing courses and nursing training on the physical examination techniques and semiology of preterm newborns, falling within the pedagogical framework of active methods.

Nanoporous Polymeric Grating-Based Optical Biosensors (Preprint)

DTIC Science & Technology

2007-03-01

Tombelli, S.; Mascini, M.; Bilia, A; Bergonzi, M. C.; Vincieri, F. F. Talanta 2005, 65, 578-585. Haughey, S. A; Baxter, G. A J of AOAC Inter. 2006 , 89, 862...C.; Bowers, M. T. JAm. Chem. Soc 2006 , 128,8484-8492. (6) Wang, l et. al. Anal. Chim. Acta 1997, 347, 1-8. Jena, B. K.; Raj, C. R. Anal. Chem. 2006 ...78, 6332-6339. Hansen, J. A; Wang, l; Kawde, A; Xiang, Y.; Gothelf, K. V.; Collins, G JAm. Chem. Soc 2006 , 128,2228-2229. Huang, T; 14 Liu, M.; Knight

Substituent Effects and Bonding Characteristics in o- Benzoquinonediiminebis(bipyrdine) Ruthenium(II) Complexes

DTIC Science & Technology

1992-10-23

C.; Dei, A.; Gatteschi , D.; Pardi, L Inorg. Chem. 1989, 2L 1476; (b) Benel, C.; Dei, A.; Gatteschi , D.; Ckdel, H. U.; Pardi, L Inorg. Ckem. 1989, 28...3091; (c) Benelli, C.; Dei, A.; Gatteschi , D.; Pardi, L Inorg.Chem. 1990,2& 3409. 16. Bruni, S.; Cariati, F.; Dei, A.; Gatteschi , D. Inog Cbim. Ata...1991, 186 157. 17. Dei, A.; Gatteschi , D.; Pardi, L; Barra, A. L; Brunel, L C. Chem, Py. Lett.. 1990, 175. 589; Dei, A.; Pardi, L Inorg, Chim.Acta

Mechanisms of Laser Induced Reactions in Opaque Heterogeneous Environments

DTIC Science & Technology

1993-11-01

D. Oelkrug, W.P. Hagan, J. Hyslop and F. Wilkinson, Opt. Acta, 1983, 30, 1090. 38. D. Oelkrug, S. Uhl, C.J. Willsher and F. Wilkinson, J. Phys. Chem...Oelkrug D. Hagan W P, Hyslop ]I and Wilkinson F 1983 Opt. Acta 301090 Kessler Rt W and Wilkinson F 1981 J. Chem. Soc.. Fa’aday Trans. 1 77 309 Kossanyi J...under the corrected emission spectrum is a direct evaluation 8 T. Kartens and K. Ki.obs, J. Phys. Chem., 1980 , 84, 1871. of OF. The displacement of the

Calcium Sulfate Characterized by ChemCam/Curiosity at Gale Crater, Mars

NASA Technical Reports Server (NTRS)

Nachon, M.; Clegg, S. N.; Mangold, N.; Schroeder, S.; Kah, L. C.; Dromart, G.; Ollila, A.; Johnson, J. R.; Oehler, D. Z.; Bridges, J. C.;

Compilation of Atomic and Molecular Data Relevant to Gas Lasers. Volume VII.

DTIC Science & Technology

1980-12-01

Schaefer and A. E. Orel, "Potential Energy Curves for Diatomic Zinc and Codmium", J. Chem. Phys. 71, 1122 (1979). 19. M. F. Golde and A. Kuaran...34Chemiluminescence of Argon Bromide. I. The Emission Spectrum of ArBr", J. Chem. Phys. 72, 434 (1980). 20. M. F. Golde and K. Kuaran, "Chemiluminescence of...72, 2469 (1980). (A-4.6 - A-4.17). 3. M. F. Golde and A. Kvaran, "Chemiluminescence of Argon Bromide. I. The Emission Spectrum of Ar Br", J. Chem

BiF/NF2 Kinetics Studies: Mechanism and Conversion Efficiency

DTIC Science & Technology

1990-08-31

68A, 61 (1964) 9. R. F Heidner III, H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem. Phys. 84, 2137 (1986). 10. R. J. Malins and D. W Setser, J...Heidner III, H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem. Phys. 93, 7818 (1989). 15. C. H . Corliss and W R. Bozman, Experimental Transition...MS Informal Report, UC-34a, UC-LASL (July 1980). 18. R. F Heidner III, H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem. Phys. 93, 7813 (1989

EQCM Measurements: Redox-Induced Changes in Solvent and Ion Content in Anchored Redox Monolayers of Organosulfur Compounds and Their Electrocatalysis on Gold Electrodes

DTIC Science & Technology

1990-08-01

Langmuir, I. J. Am. Chem. Soc. 1917, 39, 1848-1906. b ) Blodgett, K. B . J. Am. Chem. Soc. 1935, 57, 1007-1022. c) Blinov , L. M. Russ. Chem. Rev. 1988, 52...pressure producing a polarization b ) Converse piezoelectric effect (structural deformation) caused by applying a potential across the crystal...of Ferrocenamide phenyl disulfide in: A) IM HC104, B ) IM HNO 3 , and C) iM H2 SO4 versus SSCE ....... ...... ................ s34 Figure 3.7 Study of

Calculation of Kinetic Data for Processes Leading to UV Signatures

DTIC Science & Technology

1989-03-31

Jv we make use of the numerical algorithm developed by Stodden and Micha 17, extending it to the equations of motion in curvilinear coordinates. To be...in the field of the average potential V(Q). The set of equations (4.13’) have been recently derived by Stodden and Michat 5 in a more tedious.way by...B. Bloom, J. Chem. Phys. 83, 5703 (1985) 5 P. K. Swamninathan, C. D. Stodden , and D. A. Micha, J. Chem. Phys., in press (1989). 6 R. A. Marcus, Chem

Synthesis Laboratory for the U.S. Army Medical Research Institute of Infectious Diseases Selection Panel

DTIC Science & Technology

1991-01-14

McCain 27 1 M. D. Ochs 73.5 4 C Richards 203.25 11 Dr. J. M. Riordan 108.5 6 Glassware Technicians: A. D. Jackson 322 18 W. Johnson 172 10 R...Kissinger. L. W.; Von. 1. / Med. Chem., 1*4*. 68, 1220- 1225. 3. Robins, R. K; Christensen, L. F. /. Med. Chem., 1978, 21, 742 4. Branson , J. (Bristol...Myers), personal communication. 5. Branson , Joanne J.; Ghazzouli, I.; Hitchcock, M. J. M; Webb, R. R.; Martin, J. C, J. Med. Chem., 1989. 32, 1457-1463

Self-Assembled Multi-Component Catenanes: The Effect of Multivalency and Cooperativity on Structure and Stability

DTIC Science & Technology

2012-06-11

12835−12842. (b) Paul, P. K. C.; Sukumar, M.; Bardi , R.; Piazzesi, A . M.; Valle, G.; Toniolo, C.; Balaram, P. J . Am. Chem. Soc. 1986, 108, 6363−6370...dx.doi.org/10.1021/ja302347q | J . Am. Chem. Soc. 2012, 134, 11430−1144311432 3), however, was unexpected, as it led to a large decrease (>1000-fold...Journal of the American Chemical Society Article dx.doi.org/10.1021/ja302347q | J . Am. Chem. Soc. 2012, 134, 11430−1144311439 described by a combination

Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum.

DTIC Science & Technology

1985-12-31

0.33) or a Schwarzschild reflector (N.A. ..- - 1.25, x 36) directly onto the GaAs (100) substrate housed in a stainless steel, 4-window cell. The cell...Department of Energy under contract .. DE-AC-02-78ER04940. (1) G. Karl , P. Kruus and J. Polanyl, J. Chem. Phys. 46,224, (1967). .- (2) G. Karl , P. Kruus, J...Chem. 39, 2244, (1961). (7) G. Karl and J. Polanyl, J. Chem Phys. 38, 271, (1963). (8) H. Okabe, Photochemistrv-of Small Molecules, New York, J

Calibrating the ChemCam LIBS for Carbonate Minerals on Mars

DOE R&D Accomplishments Database

Wiens, Roger C.; Clegg, Samuel M.; Ollila, Ann M.; Barefield, James E.; Lanza, Nina; Newsom, Horton E.

2009-01-01

The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

Applications of Scanning Tunneling Microscopy to Electrochemistry

DTIC Science & Technology

1988-10-28

electrochemically pretreated platinum surfaces in air by baro and coworkers (68) and by Fan and bard (Fan, F-R.F.; Bard, A.J. Anl ._Chem,, submitted) have...W.V.; Coleman, R.V.; Drake, B.; Hansma, P.K. MXL. Rev, A 1986 4, 994-1005. 10. Smith, D.P.E.; Kirk, M.D.; Quate, C.F. - 1987, 8, 6034 -38. 11...Electroanal. Chem. 1988, 238, 9-31. 65. Wightman, R.M. Anl hm 1981, U3, lI26A-31A. 66. Gong. L.; Reed, R.A.; Longuire, N.; Murray, R.W. J. Phxs. Chem

Free Energy Barrier for Molecular Motions in Bistable [2]Rotaxane Molecular Electronic Devices

DTIC Science & Technology

2009-04-10

H. R.; Vignon, S . A.; Star, A.; Celestre, P. C.; Stoddart, J. F.; Heath, J. R. ChemPhysChem 2003, 4, 1335–1339. (18) Credi, A.; Balzani, V .; Langford...Chem. Soc. 2004, 126, 3370–3371. (29) Badjic, J. D.; Balzani, V .; Credi, A.; Silvi, S .; Stoddart, J. F. Science 2004, 303, 1845–1849. (30) Tseng, H. R...Tseng, H. R.; Vignon, S . A.; Celestre, P. C.; Perkins, J.; Jeppesen, J. O.; Di Fabio, A.; Ballardini, R.; Gandolfi, M. T.; Venturi, M.; Balzani, V

Similarities and Differences in the Academic Education of Software Engineering and Architectural Design Professionals

ERIC Educational Resources Information Center

Hazzan, Orit; Karni, Eyal

2006-01-01

This article focuses on the similarities and differences in the academic education of software engineers and architects. The rationale for this work stems from our observation, each from the perspective of her or his own discipline, that these two professional design and development processes share some similarities. A pilot study was performed,…

A Study of the Use of Web-Based Conferencing Software To Enhance Learning Environments in Teacher Education.

ERIC Educational Resources Information Center

Sosin, Adrienne

This action research study of electronic conferencing highlights the online portions of teacher education courses at Pace University, New York. The study explores the infusion of technology into teaching and investigates the utility of a particular type of discussion software for learning. Data sources include texts of electronic conversations,…

Usability Assessment of Educational Software by Students: Case of "?Pón-Ìm?`" in Osun State, Nigeria

ERIC Educational Resources Information Center

Tijani, O. K.

2016-01-01

This study investigated usability of educational software: case of "?pón-Ìm?`" in Osun state, Nigeria. Specifically, the study investigated influences of gender and school locations on students' assessment of "?pón-Ìm?`" Technology Enhanced Learning System (OTELS) based on selected usability parameters. 701 students were…

It's Not How Multi the Media, It's How the Media Is Used.

ERIC Educational Resources Information Center

Feifer, R.; Allender, L.

Multimedia educational software is often a glitzy version of old technology. Some educational software has become better as developers began to ask, "In what ways can the computer facilitate learning, that were not possible before?" One answer to this question is: provide a simulated environment for the learner to interact with. For multimedia to…

Facilitating Constructive Alignment in Power Systems Engineering Education Using Free and Open-Source Software

ERIC Educational Resources Information Center

Vanfretti, L.; Milano, F.

2012-01-01

This paper describes how the use of free and open-source software (FOSS) can facilitate the application of constructive alignment theory in power systems engineering education by enabling the deep learning approach in power system analysis courses. With this aim, this paper describes the authors' approach in using the Power System Analysis Toolbox…

Computer Aided Drafting Packages for Secondary Education. Edition 2. PC DOS Compatible Programs. A MicroSIFT Quarterly Report.

ERIC Educational Resources Information Center

Pollard, Jim

This report reviews eight IBM-compatible software packages that are available to secondary schools to teach computer-aided drafting (CAD). Software packages to be considered were selected following reviews of CAD periodicals, computers in education periodicals, advertisements, and recommendations of teachers. The packages were then rated by…

Fostering Independent Learning and Engagement for Postgraduate Students: Using a Publisher-Supplied Software Program

ERIC Educational Resources Information Center

Blount, Yvette; McNeill, Margot

2011-01-01

Purpose: As educational technologies are more widely adopted in higher education teaching and learning, publishers often include online resources to accompany their textbook offerings. The purpose of this paper is to report the results of a study forming part of a larger ongoing evaluation of the third party software product WileyPLUS.…

Computers in Life Science Education, Volume 7, Numbers 1-12.

ERIC Educational Resources Information Center

Computers in Life Science Education, 1990

1990-01-01

The 12 digests of Computers in Life Science Education from 1990 are presented. The articles found in chronological sequence are as follows: "The Computer as a Teaching Tool--How Far Have We Come? Where Are We Going?" (Modell); "Where's the Software--Part 1"; "Keeping Abreast of the Literature" (which appears quarterly); "Where's the Software--Part…

Design Genetic Algorithm Optimization Education Software Based Fuzzy Controller for a Tricopter Fly Path Planning

ERIC Educational Resources Information Center

Tran, Huu-Khoa; Chiou, Juing -Shian; Peng, Shou-Tao

2016-01-01

In this paper, the feasibility of a Genetic Algorithm Optimization (GAO) education software based Fuzzy Logic Controller (GAO-FLC) for simulating the flight motion control of Unmanned Aerial Vehicles (UAVs) is designed. The generated flight trajectories integrate the optimized Scaling Factors (SF) fuzzy controller gains by using GAO algorithm. The…

How To Use the SilverPlatter Software To Search the ERIC CD ROM.

ERIC Educational Resources Information Center

Merrill, Paul F.

This manual provides detailed instructions for using SilverPlatter software to search the ERIC CD ROM (Compact Disk Read Only Memory), a large bibliographic database relating to education which contains reference information on numerous journal articles from over 750 journals cited in the "Current Index to Journals in Education" (CIJE),…

Learning and Best Practices for Learning in Open-Source Software Communities

ERIC Educational Resources Information Center

Singh, Vandana; Holt, Lila

2013-01-01

This research is about participants who use open-source software (OSS) discussion forums for learning. Learning in online communities of education as well as non-education-related online communities has been studied under the lens of social learning theory and situated learning for a long time. In this research, we draw parallels among these two…

GRIDVIEW: Recent Improvements in Research and Education Software for Exploring Mars Topography

NASA Technical Reports Server (NTRS)

Roark, J. H.; Frey, H. V.

2001-01-01

We have developed an Interactive Data Language (IDL) scientific visualization software tool called GRIDVIEW that can be used in research and education to explore and study the most recent Mars Orbiter Laser Altimeter (MOLA) gridded topography of Mars (http://denali.gsfc.nasa.gov/mola_pub/gridview). Additional information is contained in the original extended abstract.

Direct Mail Marketing Strategies for Educational Computer Software and Why Purchase Decisions Are Made.

ERIC Educational Resources Information Center

Hatcher, Myron E.; Miller, William

1987-01-01

The study compared effects of two direct-mail educational software marketing strategies: (1) brochure only and (2) brochure and sample program provided by a journal. Those responding to Strategy 1 rated the programs higher because of less knowledge. However, those responding to Strategy 2 exhibited more respect for the journal. (CH)

A New WRF-Chem Treatment for Studying Regional Scale Impacts of Cloud-Aerosol Interactions in Parameterized Cumuli

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

Berg, Larry K.; Shrivastava, ManishKumar B.; Easter, Richard C.

A new treatment of cloud-aerosol interactions within parameterized shallow and deep convection has been implemented in WRF-Chem that can be used to better understand the aerosol lifecycle over regional to synoptic scales. The modifications to the model to represent cloud-aerosol interactions include treatment of the cloud dropletnumber mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. Thesechanges have beenmore » implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch cumulus parameterization that has been modified to better represent shallow convective clouds. Preliminary testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS) as well as a high-resolution simulation that does not include parameterized convection. The simulation results are used to investigate the impact of cloud-aerosol interactions on the regional scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +35% for sulfate in non-precipitating conditions due to the sulfate production in the parameterized clouds. The modifications to WRF-Chem version 3.2.1 are found to account for changes in the cloud drop number concentration (CDNC) and changes in the chemical composition of cloud-drop residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to WRF-Chem version 3.5, and it is anticipated that they will be included in a future public release of WRF-Chem.« less

Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

NASA Astrophysics Data System (ADS)

Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

2008-07-01

Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

PhET: The Best Education Software You Can't Buy

NASA Astrophysics Data System (ADS)

Dubson, M.; Duncan, D. K.

2009-12-01

Project PhET provides free educational software in the form of stand-alone java and flash simulations and associated classroom materials. Our motto is "It's the best educational software that money can buy, except you can't buy it, because its free." You can start playing with PhET sims right now at http://phet.colorado.edu and add to our 1 million hits per month. PhET originally stood for Physics Education Technology, but we now include other science fields so PhET is now a brand name. Our site has about 80 simulations, mostly in physics and math, but also in chemistry, geology, and biology. Based on careful research and student interviews, our sims have no instructions because no one reads instructions. These simulations can be used in lecture demonstrations, classroom activities, and homework assignments. The PhET site includes a long list of user-tested classroom activities and teacher tips.

Tropospheric Emission Spectrometer (TES) for the Earth Observing System (EOS) CHEM Satellite

NASA Technical Reports Server (NTRS)

Beer, R.; Glavich, T.; Rider, D.

2000-01-01

The Tropospheric Emission Spectrometer (TES) is an imaging infrared Fourier transform spectrometer scheduled to be launched into polar sun-synchronous orbit on the Earth Observing System (EOS) CHEM satellite in December 2002.

Curiosity ChemCam Analyzes Rocks, Soils and Dust

NASA Image and Video Library

2013-04-08

This diagram shows how materials analyzed by the ChemCam instrument on NASA Curiosity Mars rover during the first 100 Martian days of the mission differed with regard to hydrogen content horizontal axis and alkali vertical axis.

Drilled Hole and ChemCam Marks at Cumberland

NASA Image and Video Library

2013-06-05

The Chemistry and Camera ChemCam instrument on NASA Mars rover Curiosity was used to check the composition of gray tailings from the hole in rock target Cumberland that the rover drilled on May 19, 2013.

Evaluation of Chem-Crete : final report.

DOT National Transportation Integrated Search

1982-01-01

Two test sections, one on new construction and the other on a maintenance resurfacing project, were installed in the fall of 1980 to evaluate the proprietary product Chem-Crete. Laboratory tests and dynaflect and density measurements were performed o...

Interactive Gaussian Graphical Models for Discovering Depth Trends in ChemCam Data

NASA Astrophysics Data System (ADS)

Oyen, D. A.; Komurlu, C.; Lanza, N. L.

2018-04-01

Interactive Gaussian graphical models discover surface compositional features on rocks in ChemCam targets. Our approach visualizes shot-to-shot relationships among LIBS observations, and identifies the wavelengths involved in the trend.

HExpoChem: a systems biology resource to explore human exposure to chemicals.

PubMed

Taboureau, Olivier; Jacobsen, Ulrik Plesner; Kalhauge, Christian; Edsgärd, Daniel; Rigina, Olga; Gupta, Ramneek; Audouze, Karine

2013-05-01

Humans are exposed to diverse hazardous chemicals daily. Although an exposure to these chemicals is suspected to have adverse effects on human health, mechanistic insights into how they interact with the human body are still limited. Therefore, acquisition of curated data and development of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical-protein interactions have been enriched with a quality-scored human protein-protein interaction network, a protein-protein association network and a chemical-chemical interaction network, thus allowing the study of environmental chemicals through formation of protein complexes and phenotypic outcomes enrichment. HExpoChem is available at http://www.cbs.dtu.dk/services/HExpoChem-1.0/.

Improved Software to Browse the Serial Medical Images for Learning

PubMed Central

2017-01-01

The thousands of serial images used for medical pedagogy cannot be included in a printed book; they also cannot be efficiently handled by ordinary image viewer software. The purpose of this study was to provide browsing software to grasp serial medical images efficiently. The primary function of the newly programmed software was to select images using 3 types of interfaces: buttons or a horizontal scroll bar, a vertical scroll bar, and a checkbox. The secondary function was to show the names of the structures that had been outlined on the images. To confirm the functions of the software, 3 different types of image data of cadavers (sectioned and outlined images, volume models of the stomach, and photos of the dissected knees) were inputted. The browsing software was downloadable for free from the homepage (anatomy.co.kr) and available off-line. The data sets provided could be replaced by any developers for their educational achievements. We anticipate that the software will contribute to medical education by allowing users to browse a variety of images. PMID:28581279

Improved Software to Browse the Serial Medical Images for Learning.

PubMed

Kwon, Koojoo; Chung, Min Suk; Park, Jin Seo; Shin, Byeong Seok; Chung, Beom Sun

2017-07-01

The thousands of serial images used for medical pedagogy cannot be included in a printed book; they also cannot be efficiently handled by ordinary image viewer software. The purpose of this study was to provide browsing software to grasp serial medical images efficiently. The primary function of the newly programmed software was to select images using 3 types of interfaces: buttons or a horizontal scroll bar, a vertical scroll bar, and a checkbox. The secondary function was to show the names of the structures that had been outlined on the images. To confirm the functions of the software, 3 different types of image data of cadavers (sectioned and outlined images, volume models of the stomach, and photos of the dissected knees) were inputted. The browsing software was downloadable for free from the homepage (anatomy.co.kr) and available off-line. The data sets provided could be replaced by any developers for their educational achievements. We anticipate that the software will contribute to medical education by allowing users to browse a variety of images. © 2017 The Korean Academy of Medical Sciences.

Use of notebook computers for third-year surgical students.

PubMed

Prystowsky, J B; Hassan, M B; Nahrwold, D L

1996-08-01

Computer-aided instruction has become increasingly popular in medical education. Notebook computers (NCs) are attractive, convenient microcomputers. We hypothesized that use of NCs by third-year surgical students would enhance their performance of educational activities. During the 1994-1995 academic year 25 student volunteers used NCs during the surgery clerkship. NC software included questions for self-examination, anatomy self-instruction program, word processing and electronic mail (e-mail) for recording and sending history and physicals (H & Ps) to faculty for review, and MEDLINE search software. Identical software was available to all students at on-campus computer centers. All students were asked to record the number of hours that they used the self-examination and anatomy programs, number of H & Ps performed and reviewed by faculty, and number of literature searches performed. NC users were interviewed regarding the value of NC use and their rating of software programs. NC users (n = 25) used the self-examination and anatomy programs more often, performed more literature searches, and had a greater percentage of their H & Ps reviewed by faculty compared with non-NC users (n = 143) (p < 0.05 for all outcomes). Most NC users agreed that NC use was enjoyable and valuable, and they believed that all students should have NCs during the surgery clerkship. Students rated software in order of preference: e-mail > self-examination > MEDLINE search > anatomy program. NC use enhanced performance of educational activities in the surgery clerkship. Effort toward developing educational software for surgical students is warranted because students are likely to use such programs.

Web-based Interactive Simulator for Rotating Machinery.

ERIC Educational Resources Information Center

Sirohi, Vijayalaxmi

1999-01-01

Baroma (Balance of Rotating Machinery), the Web-based educational engineering interactive software for teaching/learning combines didactical and software ergonomical approaches. The software in tutorial form simulates a problem using Visual Interactive Simulation in graphic display, and animation is brought about through graphical user interface…

Computer Software Reviews.

ERIC Educational Resources Information Center

Hawaii State Dept. of Education, Honolulu. Office of Instructional Services.

Intended to provide guidance in the selection of the best computer software available to support instruction and to make optimal use of schools' financial resources, this publication provides a listing of computer software programs that have been evaluated according to their currency, relevance, and value to Hawaii's educational programs. The…

Assistive Software for Disabled Learners

ERIC Educational Resources Information Center

Clark, Sharon; Baggaley, Jon

2004-01-01

Previous reports in this series (#32 and 36) have discussed online software features of value to disabled learners in distance education. The current report evaluates four specific assistive software products with useful features for visually and hearing impaired learners: "ATutor", "ACollab", "Natural Voice", and "Just Vanilla". The evaluative…

A PICKSC Science Gateway for enabling the common plasma physicist to run kinetic software

NASA Astrophysics Data System (ADS)

Hu, Q.; Winjum, B. J.; Zonca, A.; Youn, C.; Tsung, F. S.; Mori, W. B.

2017-10-01

Computer simulations offer tremendous opportunities for studying plasmas, ranging from simulations for students that illuminate fundamental educational concepts to research-level simulations that advance scientific knowledge. Nevertheless, there is a significant hurdle to using simulation tools. Users must navigate codes and software libraries, determine how to wrangle output into meaningful plots, and oftentimes confront a significant cyberinfrastructure with powerful computational resources. Science gateways offer a Web-based environment to run simulations without needing to learn or manage the underlying software and computing cyberinfrastructure. We discuss our progress on creating a Science Gateway for the Particle-in-Cell and Kinetic Simulation Software Center that enables users to easily run and analyze kinetic simulations with our software. We envision that this technology could benefit a wide range of plasma physicists, both in the use of our simulation tools as well as in its adaptation for running other plasma simulation software. Supported by NSF under Grant ACI-1339893 and by the UCLA Institute for Digital Research and Education.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer

NASA Astrophysics Data System (ADS)

Cotton, Stephen J.; Igumenshchev, Kirill; Miller, William H.

2014-08-01

It has recently been shown [S. J. Cotton and W. H. Miller, J. Chem. Phys. 139, 234112 (2013)] that a symmetrical windowing quasi-classical (SQC) approach [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] applied to the Meyer-Miller model [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] for the electronic degrees of freedom in electronically non-adiabatic dynamics is capable of quantitatively reproducing quantum mechanical results for a variety of test applications, including cases where "quantum" coherence effects are significant. Here we apply this same SQC methodology, within a flux-side correlation function framework, to calculate thermal rate constants corresponding to several proposed models of electron transfer processes [P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys. 139, 151103 (2013); A. R. Menzeleev, N. Ananth, and T. F. Miller III, J. Chem. Phys. 135, 074106 (2011)]. Good quantitative agreement with Marcus Theory is obtained over several orders of magnitude variation in non-adiabatic coupling. Moreover, the "inverted regime" in thermal rate constants (with increasing bias) known from Marcus Theory is also reproduced with good accuracy by this very simple classical approach. The SQC treatment is also applied to a recent model of photoinduced proton coupled electron transfer [C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Chem. Phys. 131, 154502 (2009)] and population decay of the photoexcited donor state is found to be in reasonable agreement with results calculated via reduced density matrix theory.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer

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

Cotton, Stephen J.; Igumenshchev, Kirill; Miller, William H., E-mail: millerwh@berkeley.edu

It has recently been shown [S. J. Cotton and W. H. Miller, J. Chem. Phys. 139, 234112 (2013)] that a symmetrical windowing quasi-classical (SQC) approach [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] applied to the Meyer-Miller model [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] for the electronic degrees of freedom in electronically non-adiabatic dynamics is capable of quantitatively reproducing quantum mechanical results for a variety of test applications, including cases where “quantum” coherence effects are significant. Here we apply this same SQC methodology, within a flux-side correlation functionmore » framework, to calculate thermal rate constants corresponding to several proposed models of electron transfer processes [P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys. 139, 151103 (2013); A. R. Menzeleev, N. Ananth, and T. F. Miller III, J. Chem. Phys. 135, 074106 (2011)]. Good quantitative agreement with Marcus Theory is obtained over several orders of magnitude variation in non-adiabatic coupling. Moreover, the “inverted regime” in thermal rate constants (with increasing bias) known from Marcus Theory is also reproduced with good accuracy by this very simple classical approach. The SQC treatment is also applied to a recent model of photoinduced proton coupled electron transfer [C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Chem. Phys. 131, 154502 (2009)] and population decay of the photoexcited donor state is found to be in reasonable agreement with results calculated via reduced density matrix theory.« less

The Python Spectral Analysis Tool (PySAT): A Powerful, Flexible, Preprocessing and Machine Learning Library and Interface

NASA Astrophysics Data System (ADS)

Anderson, R. B.; Finch, N.; Clegg, S. M.; Graff, T. G.; Morris, R. V.; Laura, J.; Gaddis, L. R.

2017-12-01

Machine learning is a powerful but underutilized approach that can enable planetary scientists to derive meaningful results from the rapidly-growing quantity of available spectral data. For example, regression methods such as Partial Least Squares (PLS) and Least Absolute Shrinkage and Selection Operator (LASSO), can be used to determine chemical concentrations from ChemCam and SuperCam Laser-Induced Breakdown Spectroscopy (LIBS) data [1]. Many scientists are interested in testing different spectral data processing and machine learning methods, but few have the time or expertise to write their own software to do so. We are therefore developing a free open-source library of software called the Python Spectral Analysis Tool (PySAT) along with a flexible, user-friendly graphical interface to enable scientists to process and analyze point spectral data without requiring significant programming or machine-learning expertise. A related but separately-funded effort is working to develop a graphical interface for orbital data [2]. The PySAT point-spectra tool includes common preprocessing steps (e.g. interpolation, normalization, masking, continuum removal, dimensionality reduction), plotting capabilities, and capabilities to prepare data for machine learning such as creating stratified folds for cross validation, defining training and test sets, and applying calibration transfer so that data collected on different instruments or under different conditions can be used together. The tool leverages the scikit-learn library [3] to enable users to train and compare the results from a variety of multivariate regression methods. It also includes the ability to combine multiple "sub-models" into an overall model, a method that has been shown to improve results and is currently used for ChemCam data [4]. Although development of the PySAT point-spectra tool has focused primarily on the analysis of LIBS spectra, the relevant steps and methods are applicable to any spectral data. The tool is available at https://github.com/USGS-Astrogeology/PySAT_Point_Spectra_GUI. [1] Clegg, S.M., et al. (2017) Spectrochim Acta B. 129, 64-85. [2] Gaddis, L. et al. (2017) 3rd Planetary Data Workshop, #1986. [3] http://scikit-learn.org/ [4] Anderson, R.B., et al. (2017) Spectrochim. Acta B. 129, 49-57.

Software Classifications: Trends in Literacy Software Publication and Marketing.

ERIC Educational Resources Information Center

Balajthy, Ernest

First in a continuing series of reports on trends in marketing and publication of software for literacy education, a study explored the development of a database to track the trends and reported on trends seen in 1995. The final version of the 1995 database consisted of 1011 software titles, 165 of which had been published in 1995 and 846…

Case Studies for Enhancing Student Engagement and Active Learning in Software V&V Education

ERIC Educational Resources Information Center

Manohar, Priyadarshan A.; Acharya, Sushil; Wu, Peter; Hansen, Mary; Ansari, Ali; Schilling, Walter

2015-01-01

Two critical problems facing the software (S/W) industry today are the lack of appreciation of the full benefits that can be derived from Software Verification and Validation (V&V) and an associated problem of shortage of adequately trained V&V practitioners. To address this situation, the software V&V course curriculum at the author's…

An Application of the Sugar-Potassium Chlorate Reaction

NASA Astrophysics Data System (ADS)

Ault, Addison

2001-08-01

Muir later said that "Although I was four years at the University, I did not take the regular course of studies, but instead picked out what I thought would be most useful to me, particularly chemistry, which opened a new world, and mathematics and physics, a little Greek and Latin, botany, and geology."

Literature Cited

1. Eliason, R.; Lee, E. J.; Wakefield, D.; Bergren, A. J. Chem. Educ. 2000, 77, 1581-1583.
2. Muir, J. The Story of My Boyhood and Youth; Sierra Club Books: San Francisco, 1989; pp 154, 155.

PLUME-FEATHER, Referencing and Finding Software for Research and Education

NASA Astrophysics Data System (ADS)

Bénassy, O.; Caron, C.; Ferret-Canape, C.; Cheylus, A.; Courcelle, E.; Dantec, C.; Dayre, P.; Dostes, T.; Durand, A.; Facq, A.; Gambini, G.; Geahchan, E.; Helft, C.; Hoffmann, D.; Ingarao, M.; Joly, P.; Kieffer, J.; Larré, J.-M.; Libes, M.; Morris, F.; Parmentier, H.; Pérochon, L.; Porte, O.; Romier, G.; Rousse, D.; Tournoy, R.; Valeins, H.

2014-06-01

PLUME-FEATHER is a non-profit project created to Promote economicaL, Useful and Maintained softwarEFor theHigher Education And THE Research communities. The site references software, mainly Free/Libre Open Source Software (FLOSS) from French universities and national research organisations, (CNRS, INRA...), laboratories or departments as well as other FLOSS software used and evaluated by users within these institutions. Each software is represented by a reference card, which describes origin, aim, installation, cost (if applicable) and user experience from the point of view of an academic user for academic users. Presently over 1000 programs are referenced on PLUME by more than 900 contributors. Although the server is maintained by a French institution, it is open to international contributions in the academic domain. All contained and validated contents are visible to anonymous public, whereas (presently more than 2000) registered users can contribute, starting with comments on single software reference cards up to help with the organisation and presentation of the referenced software products. The project has been presented to the HEP community in 2012 for the first time [1]. This is an update of the status and a call for (further) contributions.

Implementing large projects in software engineering courses

NASA Astrophysics Data System (ADS)

Coppit, David

2006-03-01

In software engineering education, large projects are widely recognized as a useful way of exposing students to the real-world difficulties of team software development. But large projects are difficult to put into practice. First, educators rarely have additional time to manage software projects. Second, classrooms have inherent limitations that threaten the realism of large projects. Third, quantitative evaluation of individuals who work in groups is notoriously difficult. As a result, many software engineering courses compromise the project experience by reducing the team sizes, project scope, and risk. In this paper, we present an approach to teaching a one-semester software engineering course in which 20 to 30 students work together to construct a moderately sized (15KLOC) software system. The approach combines carefully coordinated lectures and homeworks, a hierarchical project management structure, modern communication technologies, and a web-based project tracking and individual assessment system. Our approach provides a more realistic project experience for the students, without incurring significant additional overhead for the instructor. We present our experiences using the approach the last 2 years for the software engineering course at The College of William and Mary. Although the approach has some weaknesses, we believe that they are strongly outweighed by the pedagogical benefits.

Online survey software as a data collection tool for medical education: A case study on lesson plan assessment

PubMed Central

Kimiafar, Khalil; Sarbaz, Masoumeh; Sheikhtaheri, Abbas

2016-01-01

Background: There are no general strategies or tools to evaluate daily lesson plans; however, assessments conducted using traditional methods usually include course plans. This study aimed to evaluate the strengths and weaknesses of online survey software in collecting data on education in medical fields and the application of such softwares to evaluate students' views and modification of lesson plans. Methods: After investigating the available online survey software, esurveypro was selected for assessing daily lesson plans. After using the software for one semester, a questionnaire was prepared to assess the advantages and disadvantages of this method and students’ views in a cross-sectional study. Results: The majority of the students (51.7%) rated the evaluation of classes per session (lesson plans) using the online survey as useful or very useful. About 51% (n=36) of the students considered this method effective in improving the management of each session, 67.1% (n=47) considered it effective in improving the management of sessions for the next semester, and 51.4% (n=36) said it had a high impact on improving the educational content of subsequent sessions. Finally, 61.4% (n=43) students expressed high and very high levels of satisfaction with using an online survey at each session. Conclusion: The use of online surveys may be appropriate to improve lesson plans and educational planning at different levels. This method can be used for other evaluations and for assessing people’s opinions at different levels of an educational system. PMID:28491839