Alternative formulation of explicitly correlated third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Ohnishi, Yu-ya; Ten-no, Seiichiro

2013-09-01

The second-order wave operator in the explicitly correlated wave function theory has been newly defined as an extension of the conventional s- and p-wave (SP) ansatz (also referred to as the FIXED amplitude ansatz) based on the linked-diagram theorem. The newly defined second-order wave operator has been applied to the calculation of the F12 correction to the third-order many-body perturbation (MP3) energy. In addition to this new wave operator, the F12 correction with the conventional first-order wave operator has been derived and calculated. Among three components of the MP3 correlation energy, the particle ladder contribution, which has shown the slowest convergence with respect to the basis set size, is fairly ameliorated by employing these F12 corrections. Both the newly defined and conventional formalisms of the F12 corrections exhibit a similar recovery of over 90% of the complete basis set limit of the particle ladder contribution of the MP3 correlation energy with a triple-zeta quality basis set for the neon atom, while the amount is about 75% without the F12 correction. The corrections to the ring term are small but the corrected energy has shown similar recovery as the particle ladder term. The hole ladder term has shown a rapid convergence even without the F12 corrections. Owing to these balanced recoveries, the deviation of the total MP3 correlation energy from the complete basis set limit has been calculated to be about 1 kcal/mol with the triple-zeta quality basis set, which is more than five times smaller than the error without the F12 correction.

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

NASA Astrophysics Data System (ADS)

Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

2018-03-01

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions.

PubMed

Buryak, Ilya; Lokshtanov, Sergei; Vigasin, Andrey

2012-09-21

The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N(2)-H(2)(D(2)). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-ζ to quintuple-ζ. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n =T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n =T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.

Think Quality! The Deming Approach Does Work in Libraries.

ERIC Educational Resources Information Center

Mackey, Terry; Mackey, Kitty

1992-01-01

Presents W. Edwards Deming's Total Quality Management method and advocates its adoption in libraries. The 14 points that form the basis of Deming's philosophy are discussed in the context of the library setting. A flow chart of the reference process and user survey questions are included. (MES)

PREDICTING THE IMPACT OF TROPOSPHERIC OZONE ON PLANTS AND ECOSYSTEMS AS A BASIS FOR SETTING NATIONAL AIR QUALITY STANDARDS

EPA Science Inventory

The Clean Air Act provides for establishing National Ambient Air Quality Standards (NAAQS) to protect public welfare (including crops, forests, ecosystems, and soils) from adverse effects of air pollutants, including tropospheric ozone. The formulation of policies is science-base...

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock results. Moreover, the differences between the restricted open-shell Hartree-Fock and restricted open-shell second-order Møller-Plesset methods are small. In what concerns the second hyperpolarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset values remain of similar quality while using spin-projected schemes fails for the charged system but performs nicely for the neutral one. The restricted open-shell schemes, and especially the restricted open-shell second-order Møller-Plesset method, provide for both compounds γ values close to the results obtained at the unrestricted coupled cluster level including singles and doubles with a perturbative inclusion of the triples. Thus, to obtain well-converged α and γ values at low-order electron correlation levels, the removal of spin contamination is a necessary but not a sufficient condition. Density-functional theory calculations of α and γ have also been carried out using several exchange-correlation functionals. Those employing hybrid exchange-correlation functionals have been shown to reproduce fairly well the reference coupled cluster polarizability and second hyperpolarizability values. In addition, inclusion of Hartree-Fock exchange is of major importance for determining accurate polarizability whereas for the second hyperpolarizability the gradient corrections are large.

Calculations of molecular multipole electric moments of a series of exo-insaturated four-membered heterocycles, Y = CCH2CH2X

NASA Astrophysics Data System (ADS)

Romero, Angel H.

2017-10-01

The influence of ring puckering angle on the multipole moments of sixteen four-membered heterocycles (1-16) was theoretically estimated using MP2 and different DFTs in combination with the 6-31+G(d,p) basis set. To obtain an accurate evaluation, CCSD/cc-pVDZ level and, the MP2 and PBE1PBE methods in combination with the aug-cc-pVDZ and aug-cc-pVTZ basis sets were performed on the planar geometries of 1-16. In general, the DFT and MP2 approaches provided an identical dependence of the electrical properties with the puckering angle for 1-16. Quantitatively, the quality of the level of theory and basis sets affects significant the predictions of the multipole moments, in particular for the heterocycles containing C=O and C=S bonds. Convergence basis sets within the MP2 and PBE1PBE approximations are reached in the dipole moment calculations when the aug-cc-pVTZ basis set is used, while the quadrupole and octupole moment computations require a larger basis set than aug-cc-pVTZ. On the other hand, the multipole moments showed a strong dependence with the molecular geometry and the nature of the carbon-heteroatom bonds. Specifically, the C-X bond determines the behavior of the μ(ϕ), θ(ϕ) and Ώ(ϕ) functions, while the C=Y bond plays an important role in the magnitude of the studied properties.

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Benchmarking the Quality of Education [Executive Summary

ERIC Educational Resources Information Center

Scheerens, Jaap, Ed.; Hendriks, Maria, Ed.

2004-01-01

The ultimate purpose of education indicators can be described as providing a basis for monitoring the quality of education. Even though the current indicator sets have become quite comprehensive, and there are clear signs of their use in policy-debates, there are still some important aspects in which their impact on educational policy and…

Setting quality and safety priorities in a target-rich environment: an academic medical center's challenge.

PubMed

Mort, Elizabeth A; Demehin, Akinluwa A; Marple, Keith B; McCullough, Kathryn Y; Meyer, Gregg S

2013-08-01

Hospitals are continually challenged to provide safer and higher-quality patient care despite resource constraints. With an ever-increasing range of quality and safety targets at the national, state, and local levels, prioritization is crucial in effective institutional quality goal setting and resource allocation.Organizational goal-setting theory is a performance improvement methodology with strong results across many industries. The authors describe a structured goal-setting process they have established at Massachusetts General Hospital for setting annual institutional quality and safety goals. Begun in 2008, this process has been conducted on an annual basis. Quality and safety data are gathered from many sources, both internal and external to the hospital. These data are collated and classified, and multiple approaches are used to identify the most pressing quality issues facing the institution. The conclusions are subject to stringent internal review, and then the top quality goals of the institution are chosen. Specific tactical initiatives and executive owners are assigned to each goal, and metrics are selected to track performance. A reporting tool based on these tactics and metrics is used to deliver progress updates to senior hospital leadership.The hospital has experienced excellent results and strong organizational buy-in using this effective, low-cost, and replicable goal-setting process. It has led to improvements in structural, process, and outcomes aspects of quality.

Demystifying Data: Designing and Implementing Data-Driven Systems and Practices for Continuous Quality Improvement

ERIC Educational Resources Information Center

Krugly, Andrew; Stein, Amanda; Centeno, Maribel G.

2014-01-01

Data-based decision making should be the driving force in any early care and education setting. Data usage compels early childhood practitioners and leaders to make decisions on the basis of more than just professional instinct. This article explores why early childhood schools should be using data for continuous quality improvement at various…

Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

PubMed

Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

2014-05-15

Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

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

Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan

2015-06-21

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix ofmore » the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.« less

Indicators for the automated analysis of drug prescribing quality.

PubMed

Coste, J; Séné, B; Milstein, C; Bouée, S; Venot, A

1998-01-01

Irrational and inconsistent drug prescription has considerable impact on morbidity, mortality, health service utilization, and community burden. However, few studies have addressed the methodology of processing the information contained in these drug orders used to study the quality of drug prescriptions and prescriber behavior. We present a comprehensive set of quantitative indicators for the quality of drug prescriptions which can be derived from a drug order. These indicators were constructed using explicit a priori criteria which were previously validated on the basis of scientific data. Automatic computation is straightforward, using a relational database system, such that large sets of prescriptions can be processed with minimal human effort. We illustrate the feasibility and value of this approach by using a large set of 23,000 prescriptions for several diseases, selected from a nationally representative prescriptions database. Our study may result in direct and wide applications in the epidemiology of medical practice and in quality control procedures.

Correlation consistent basis sets for actinides. I. The Th and U atoms.

PubMed

Peterson, Kirk A

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and cc - pwCV nZ - DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThFn (n = 2 - 4), ThO2, and UFn (n = 4 - 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF4, ThF3, ThF2, and ThO2 are all within their experimental uncertainties. Bond dissociation energies of ThF4 and ThF3, as well as UF6 and UF5, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF4 and ThO2. The DKH3 atomization energy of ThO2 was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

Optimizing structure of complex technical system by heterogeneous vector criterion in interval form

NASA Astrophysics Data System (ADS)

Lysenko, A. V.; Kochegarov, I. I.; Yurkov, N. K.; Grishko, A. K.

2018-05-01

The article examines the methods of development and multi-criteria choice of the preferred structural variant of the complex technical system at the early stages of its life cycle in the absence of sufficient knowledge of parameters and variables for optimizing this structure. The suggested methods takes into consideration the various fuzzy input data connected with the heterogeneous quality criteria of the designed system and the parameters set by their variation range. The suggested approach is based on the complex use of methods of interval analysis, fuzzy sets theory, and the decision-making theory. As a result, the method for normalizing heterogeneous quality criteria has been developed on the basis of establishing preference relations in the interval form. The method of building preferential relations in the interval form on the basis of the vector of heterogeneous quality criteria suggest the use of membership functions instead of the coefficients considering the criteria value. The former show the degree of proximity of the realization of the designed system to the efficient or Pareto optimal variants. The study analyzes the example of choosing the optimal variant for the complex system using heterogeneous quality criteria.

Self-assessment procedure using fuzzy sets

NASA Astrophysics Data System (ADS)

Mimi, Fotini

2000-10-01

Self-Assessment processes, initiated by a company itself and carried out by its own people, are considered to be the starting point for a regular strategic or operative planning process to ensure a continuous quality improvement. Their importance has increased by the growing relevance and acceptance of international quality awards such as the Malcolm Baldrige National Quality Award, the European Quality Award and the Deming Prize. Especially award winners use the instrument of a systematic and regular Self-Assessment and not only because they have to verify their quality and business results for at least three years. The Total Quality Model of the European Foundation for Quality Management (EFQM), used for the European Quality Award, is the basis for Self-Assessment in Europe. This paper presents a self-assessment supporting method based on a methodology of fuzzy control systems providing an effective means of converting the linguistic approximation into an automatic control strategy. In particular, the elements of the Quality Model mentioned above are interpreted as linguistic variables. The LR-type of a fuzzy interval is used for their representation. The input data has a qualitative character based on empirical investigation and expert knowledge and therefore the base- variables are ordinal scaled. The aggregation process takes place on the basis of a hierarchical structure. Finally, in order to render the use of the method more practical a software system on PC basis is developed and implemented.

Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.

PubMed

Usvyat, Denis

2013-11-21

Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

ISO9000 and the quality management system in the digital hospital.

PubMed

Liu, Yalan; Yao, Bin; Zhang, Zigang

2002-01-01

ISO9000 quality management system (ISO9000QMS) emphasize on the customer-oriented, managers' leadership and all staff's joining, adopt the process method and system management, spread the taking facts as a basis to make decision and improve consistently, and establish win-win relation with the suppliers. So, the digital hospital can adopt the ISO9000QMS. In order to establish the ISO9000QMS, the digital hospital should: (1) Design integrally, including analyzing the operation procedure, clarifying the job duties, setting up the spreading team and setting the quality policy and objectives: (2) Learning the ISO9000 quality standards; (3) Drawing up the documents, including the quality manual, program files and operation guiding files; (4) Training according the documents; (5) Executing the quality standard, including the service quality auditing, quality record auditing and quality system auditing; (6) Improving continually. With the establishment of ISO900QMS, the digital hospital can appraise more accurately, analyze quality matters statistically and avoid the interference of artificial factors.

Structural Basis for Modulation of Quality Control Fate in a Marginally Stable Protein.

PubMed

Brock, Kelly P; Abraham, Ayelet-chen; Amen, Triana; Kaganovich, Daniel; England, Jeremy L

2015-07-07

The human von Hippel-Lindau (VHL) tumor suppressor is a marginally stable protein previously used as a model substrate of eukaryotic refolding and degradation pathways. When expressed in the absence of its cofactors, VHL cannot fold and is quickly degraded by the quality control machinery of the cell. We combined computational methods with in vivo experiments to examine the basis of the misfolding propensity of VHL. By expressing a set of randomly mutated VHL sequences in yeast, we discovered a more stable mutant form. Subsequent modeling suggested the mutation had caused a conformational change affecting cofactor and chaperone interaction, and this hypothesis was then confirmed by additional knockout and overexpression experiments targeting a yeast cofactor homolog. These findings offer a detailed structural basis for the modulation of quality control fate in a model misfolded protein and highlight burial mode modeling as a rapid means to detect functionally important conformational changes in marginally stable globular domains. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Quality in applied science

NASA Astrophysics Data System (ADS)

Sten, T.

1993-12-01

Science is in many senses a special kind of craft and only skilled craftsmen are able to distinguish good work from bad. Due to the variation in approaches, methods and even philosophical basis, it is nearly impossible to derive a general set of quality criteria for scientific work outside specific research traditions. Applied science introduces a new set of quality criteria having to do with the application of results in practical situations and policy making. A scientist doing basic research relates mainly to the scientific community of which he is a member, while in applied contract research the scientist has to consider the impact of his results both for the immediate users and upon interest groups possibly being affected. Application thus raises a whole new set of requirements having to do with business ethics, policy consequences and societal ethics in general.

The potential contribution of the Queensland wet tropics region natural resource plan to river improvement and water quality.

PubMed

McDonald, G; Weston, N; Dorrington, B

2003-01-01

This paper reports on work in progress on the new Wet Tropics Regional Natural Resource Management Plan and its potential to deliver river management and water quality outcomes. The plan is being prepared in accordance with the guidelines of the Nation Action Plan for Salinity and Water Quality/Natural Heritage Trust (NAP/NHT2). In particular the paper discusses the technical basis for priorities, target setting and implementation and the most effective instruments for achieving river improvement and water quality outcomes in the region.

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

PubMed Central

Sure, Rebecca; Brandenburg, Jan Gerit

2015-01-01

Abstract In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean‐field methods. PMID:27308221

A software quality model and metrics for risk assessment

NASA Technical Reports Server (NTRS)

Hyatt, L.; Rosenberg, L.

1996-01-01

A software quality model and its associated attributes are defined and used as the model for the basis for a discussion on risk. Specific quality goals and attributes are selected based on their importance to a software development project and their ability to be quantified. Risks that can be determined by the model's metrics are identified. A core set of metrics relating to the software development process and its products is defined. Measurements for each metric and their usability and applicability are discussed.

Accurate energetics of small molecules containing third-row atoms Ga-Kr: A comparison of advanced ab initio and density functional theory

NASA Astrophysics Data System (ADS)

Yockel, Scott; Mintz, Benjamin; Wilson, Angela K.

2004-07-01

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Several different schemes were used to extrapolate the calculated energies to the complete basis set (CBS) limit for CCSD(T) and the Kohn-Sham (KS) limit for B3LYP. Zero point energy and spin orbital corrections were included in the results. Overall, CCSD(T) atomization energies, ionization energies, proton affinities, and electron affinities are in good agreement with experiment, within 1.1 kcal/mol when the CBS limit has been determined using a series of two basis sets of at least triple zeta quality. For B3LYP, the overall mean absolute deviation from experiment for the three properties and the series of molecules is more significant at the KS limit, within 2.3 and 2.6 kcal/mol for the cc-pVnZ and aug-cc-pVnZ basis set series, respectively.

Commentary: quality of care and cost containment are the hospital-based ambulatory surgery challenges for the future.

PubMed

Frezza, E E; Girnys, R P; Silich, R J; Coppa, G F

2000-01-01

Cost containment and quality of care represent the most important objectives of all health care professionals. Because of its progressive growth over the past decade, ambulatory surgery has become an area where these 2 issues need to be addressed. The goal of this paper is to discuss the economic and quality of care challenges faced by hospitals as they strive to become competitive in the 21st century. The quality of care in ambulatory surgery has been improving because of multidisciplinary activities. Hospitals tend to hire the staff on the basis of their expertise in certain areas, and those personnel do not have to cover other hospital roles. Moreover, the hospital staff is able to seek information at any time from coworkers in other areas of specialty. Ambulatory surgery in a hospital offers advantages, such as multiple operating rooms, multiple skilled health care providers, and the ability to stay overnight if needed. The consolidation of supplies makes it easier to contract for a better price. Aggressive contract negotiations and implementation of cost-effective and cost-efficient strategies are the keys to success in the future. Quality improvement (QI) initiatives and quality of care (QC) indicators need to be developed to address various problems in the ambulatory surgery setting such as unnecessary admissions, inadequate staffing, efficient operating room (OR) utilization, quality of care, and assessment outcome. These initiatives should be addressed at regular meetings where opportunities to improve the ambulatory services are discussed. The number of ambulatory surgery procedures performed each year will continue to increase, although perhaps not at the rate we experienced in the past. Procedures that once were performed in an inpatient setting can now be accomplished on an outpatient basis or even in the physician's office. We will continue to see this shift of volume as technologic advancements and anesthetic agents allow more complex procedures to be performed on an outpatient basis.

Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies.

PubMed

Zhang, Jun; Dolg, Michael

2013-07-09

An efficient way to obtain accurate CCSD and CCSD(T) energies for large systems, i.e., the third-order incremental dual-basis set zero-buffer approach (inc3-db-B0), has been developed and tested. This approach combines the powerful incremental scheme with the dual-basis set method, and along with the new proposed K-means clustering (KM) method and zero-buffer (B0) approximation, can obtain very accurate absolute and relative energies efficiently. We tested the approach for 10 systems of different chemical nature, i.e., intermolecular interactions including hydrogen bonding, dispersion interaction, and halogen bonding; an intramolecular rearrangement reaction; aliphatic and conjugated hydrocarbon chains; three compact covalent molecules; and a water cluster. The results show that the errors for relative energies are <1.94 kJ/mol (or 0.46 kcal/mol), for absolute energies of <0.0026 hartree. By parallelization, our approach can be applied to molecules of more than 30 atoms and more than 100 correlated electrons with high-quality basis set such as cc-pVDZ or cc-pVTZ, saving computational cost by a factor of more than 10-20, compared to traditional implementation. The physical reasons of the success of the inc3-db-B0 approach are also analyzed.

Field data analysis of boar semen quality.

PubMed

Broekhuijse, M L W J; Feitsma, H; Gadella, B M

2011-09-01

This contribution provides an overview of approaches to correlate sow fertility data with boar semen quality characteristics. Large data sets of fertility data and ejaculate data are more suitable to analyse effects of semen quality characteristics on field fertility. Variation in fertility in sows is large. The effect of semen factors is relatively small and therefore impossible to find in smaller data sets. Large data sets allow for statistical corrections on both sow- and boar-related parameters. Remaining sow fertility variation can then be assigned to semen quality parameters, which is of huge interest to AI (artificial insemination) companies. Previous studies of Varkens KI Nederland to find the contribution to field fertility of (i) the number of sperm cells in an insemination dose, (ii) the sperm motility and morphological defects and (iii) the age of semen at the moment of insemination are discussed in context of the possibility to apply such knowledge to select boars on the basis of their sperm parameters for AI purposes. © 2011 Blackwell Verlag GmbH.

Correlation consistent basis sets for actinides. I. The Th and U atoms

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

Peterson, Kirk A., E-mail: kipeters@wsu.edu

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Bothmore » series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.« less

Quality measures in applications of image restoration.

PubMed

Kriete, A; Naim, M; Schafer, L

2001-01-01

We describe a new method for the estimation of image quality in image restoration applications. We demonstrate this technique on a simulated data set of fluorescent beads, in comparison with restoration by three different deconvolution methods. Both the number of iterations and a regularisation factor are varied to enforce changes in the resulting image quality. First, the data sets are directly compared by an accuracy measure. These values serve to validate the image quality descriptor, which is developed on the basis of optical information theory. This most general measure takes into account the spectral energies and the noise, weighted in a logarithmic fashion. It is demonstrated that this method is particularly helpful as a user-oriented method to control the output of iterative image restorations and to eliminate the guesswork in choosing a suitable number of iterations.

Estimating stratospheric temperature trends using satellite microwave radiances

NASA Technical Reports Server (NTRS)

Hudson, Robert D.; Newman, Paul A.; Schoeberl, Mark R.

1990-01-01

The objective was to evaluate and intercompare stratospheric temperatures using Microwave Sounding Unit (MSU) data as a basis data set. The MSU, aboard the NOAA polar orbiter satellite series, provides twice daily global coverage over a layer (50-150 mb) at approximately a (170km)(exp 2) resolution. Conventional data sets will be compared to the satellite data in the lower stratosphere in order to assess their quality for trend computations.

Understanding sources of organic aerosol during CalNex-2010 using the CMAQ-VBS

EPA Science Inventory

Community Multiscale Air Quality (CMAQ) model simulations utilizing the traditional organic aerosol (OA) treatment (CMAQ-AE6) and a volatility basis set (VBS) treatment for OA (CMAQ-VBS) were evaluated against measurements collected at routine monitoring networks (Chemical Specia...

American pain society recommendations for improving the quality of acute and cancer pain management: American Pain Society Quality of Care Task Force.

PubMed

Gordon, Debra B; Dahl, June L; Miaskowski, Christine; McCarberg, Bill; Todd, Knox H; Paice, Judith A; Lipman, Arthur G; Bookbinder, Marilyn; Sanders, Steve H; Turk, Dennis C; Carr, Daniel B

2005-07-25

The American Pain Society (APS) set out to revise and expand its 1995 Quality Improvement Guidelines for the Treatment of Acute Pain and Cancer Pain and to facilitate improvements in the quality of pain management in all care settings. Eleven multidisciplinary members of the APS with expertise in quality improvement or measurement participated in the update. Five experts from organizations that focus on health care quality reviewed the final recommendations. MEDLINE and Cumulative Index to Nursing and Allied Health Literature databases were searched (1994-2004) to identify articles on pain quality measurement and quality improvement published after the development of the 1995 guidelines. The APS task force revised and expanded recommendations on the basis of the systematic review of published studies. The more than 3000 members of the APS were invited to provide input, and the 5 experts provided additional comments. The task force synthesized reviewers' comments into the final set of recommendations. The recommendations specify that all care settings formulate structured, multilevel systems approaches (sensitive to the type of pain, population served, and setting of care) that ensure prompt recognition and treatment of pain, involvement of patients and families in the pain management plan, improved treatment patterns, regular reassessment and adjustment of the pain management plan as needed, and measurement of processes and outcomes of pain management. Efforts to improve the quality of pain management must move beyond assessment and communication of pain to implementation and evaluation of improvements in pain treatment that are timely, safe, evidence based, and multimodal.

Characterization of Groundwater Quality Based on Regional Geologic Setting in the Piedmont and Blue Ridge Physiographic Provinces, North Carolina

USGS Publications Warehouse

Harden, Stephen L.; Chapman, Melinda J.; Harned, Douglas A.

2009-01-01

A compilation of groundwater-quality data collected as part of two U.S. Geological Survey studies provides a basis for understanding the ambient geochemistry related to geologic setting in the Piedmont and Blue Ridge Physiographic Provinces (hereafter referred to as Piedmont and Mountains Provinces) of North Carolina. Although the geology is complex, a grouping of the sampled wells into assemblages of geologic units described as 'geozones' provides a basis for comparison across the region. Analyses of these two data sets provide a description of water-quality conditions in bedrock aquifers of the Piedmont and Mountains Provinces of North Carolina. Analyzed data were collected between 1997 and 2008 from a network of 79 wells representing 8 regional geozones distributed throughout the Piedmont and Mountains Provinces. This area has experienced high rates of population growth and an increased demand for water resources. Groundwater was used by about 34 percent of the population in the 65 counties of this region in 2005. An improved understanding of the quality and quantity of available groundwater resources is needed to plan effectively for future growth and development. The use of regional geologic setting to characterize groundwater-quality conditions in the Piedmont and Mountains Provinces is the focus of this investigation. Data evaluation included an examination of selected properties and the ionic composition of groundwater in the geozones. No major differences in overall ionic chemistry of groundwater among the geozones were evident with the data examined. Variability in the cationic and anionic composition of groundwater within a particular geozone appeared to reflect local differences in lithologic setting, hydrologic and geochemical conditions, and(or) land-use effects. The most common exceedances of the drinking-water criteria (in accordance with Federal and State water-quality standards) occurred for radon, pH, manganese, iron, and zinc. Radon had the most exceedances, with groundwater from 61 of the 69 sampled wells having activities higher than the U.S. Environmental Protection Agency's proposed maximum contaminant level of 300 picocuries per liter. Overall, the Milton and the Raleigh and Charlotte geozones had the greatest number, eight each, of water-quality properties or constituents that exceeded applicable drinking-water criteria in at least one well. The Eastern Blue Ridge and Felsic intrusive geozones each had seven properties or constituents that exceeded criteria, and the Carolina slate geozone had six. Based on limited data, initial results of statistical comparison tests identified statistically significant differences in concentrations of some groundwater constituents among the geozones. Statistically significant differences in median values of specific conductance and median concentrations of calcium, potassium, sodium, bicarbonate, chloride, silica, ammonia, aluminum, antimony, cadmium, and uranium were identified between one or more geozone pairs. Overall, the groundwater constituents appear to be influenced most significantly by the Inner Piedmont, Carolina slate, and Felsic intrusive geozones. The study data indicate that grouping and evaluating analytical data on the basis of regional geozone setting can be useful for characterizing water-quality conditions in bedrock aquifers of the Piedmont and Blue Ridge Provinces of North Carolina.

Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

[UPLC characteristic chromatographic profile of Poria].

PubMed

Zhang, Qi; Wang, Zhenzhong; Xiao, Wei; Zhang, Liangqi; Bi, Kaishun; Jia, Ying

2012-04-01

To establish a UPLC characteristic chromatographic profile analysis method to quickly assess Poria quality and provide basis fro controlling Poria quality. The UPLC characteristic chromatographic profiles of fifteen batches of Poria were determined by ACQUITY UPLC, with HSS T3 Column (2.1 mm x 100 mm, 1.8 microm) eluted with the mobile phases of water containing 0.05% phosphoric acid and acetonitrile in gradient mode. The detection wavelength was set at 243 nm. The common mode of the UPLC characteristic chromatographic profile was set up. There were 20 common peaks, seven of which were identified, and the similar degrees of the fifteen samples to the common mode were between 0.787 and 0.974. The method was so time-saving that it can be used for the quality control of Poria.

Research on Standard and Automatic Judgment of Press-fit Curve of Locomotive Wheel-set Based on AAR Standard

NASA Astrophysics Data System (ADS)

Lu, Jun; Xiao, Jun; Gao, Dong Jun; Zong, Shu Yu; Li, Zhu

2018-03-01

In the production of the Association of American Railroads (AAR) locomotive wheel-set, the press-fit curve is the most important basis for the reliability of wheel-set assembly. In the past, Most of production enterprises mainly use artificial detection methods to determine the quality of assembly. There are cases of miscarriage of justice appear. For this reason, the research on the standard is carried out. And the automatic judgment of press-fit curve is analysed and designed, so as to provide guidance for the locomotive wheel-set production based on AAR standard.

On the origin independence of the Verdet tensor†

NASA Astrophysics Data System (ADS)

Caputo, M. C.; Coriani, S.; Pelloni, S.; Lazzeretti, P.

2013-07-01

The condition for invariance under a translation of the coordinate system of the Verdet tensor and the Verdet constant, calculated via quantum chemical methods using gaugeless basis sets, is expressed by a vanishing sum rule involving a third-rank polar tensor. The sum rule is, in principle, satisfied only in the ideal case of optimal variational electronic wavefunctions. In general, it is not fulfilled in non-variational calculations and variational calculations allowing for the algebraic approximation, but it can be satisfied for reasons of molecular symmetry. Group-theoretical procedures have been used to determine (i) the total number of non-vanishing components and (ii) the unique components of both the polar tensor appearing in the sum rule and the axial Verdet tensor, for a series of symmetry groups. Test calculations at the random-phase approximation level of accuracy for water, hydrogen peroxide and ammonia molecules, using basis sets of increasing quality, show a smooth convergence to zero of the sum rule. Verdet tensor components calculated for the same molecules converge to limit values, estimated via large basis sets of gaugeless Gaussian functions and London orbitals.

Analysis of Indoor Air Pollution of Decoration and Control Measures

NASA Astrophysics Data System (ADS)

Yan, Li

2017-05-01

Nowadays, the human health is closely related to quality of indoor air. This article analyzes the main types of pollution to indoor air and their harms to human health, and on this basis, it sets forth the prevention measures comprehensively and proposes advices to normalize industry standards.

Relationship between soybean yield/quality and soil quality in a major soybean-producing area based on a 2D-QSAR model

NASA Astrophysics Data System (ADS)

Gao, Ming; Li, Shiwei

2017-05-01

Based on experimental data of the soybean yield and quality from 30 sampling points, a quantitative structure-activity relationship model (2D-QSAR) was established using the soil quality (elements, pH, organic matter content and cation exchange capacity) as independent variables and soybean yield or quality as the dependent variable, with SPSS software. During the modeling, the full data set (30 and 14 compounds) was divided into a training set (24 and 11 compounds) for model generation and a test set (6 and 3 compounds) for model validation. The R2 values of the resulting models and data were 0.826 and 0.808 for soybean yield and quality, respectively, and all regression coefficients were significant (P < 0.05). The correlation coefficient R2pred of observed values and predicted values of the soybean yield and soybean quality in the test set were 0.961 and 0.956, respectively, indicating that the models had a good predictive ability. Moreover, the Mo, Se, K, N and organic matter contents and the cation exchange capacity of soil had a positive effect on soybean production, and the B, Mo, Se, K and N contents and cation exchange coefficient had a positive effect on soybean quality. The results are instructive for enhancing soils to improve the yield and quality of soybean, and this method can also be used to study other crops or regions, providing a theoretical basis to improving the yield and quality of crops.

Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

NASA Astrophysics Data System (ADS)

Toda, Jordi; Fischer, Michael; Jorge, Miguel; Gomes, José R. B.

2013-11-01

Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal-organic framework (MOF), modeled with a Cu2(HCOO)4 cluster, was studied by means of density functional theory (DFT) and second-order Moller-Plesset (MP2) approaches together with correlation consistent basis sets. Experimental geometries and MP2 energetic data extrapolated to the complete basis set limit were used as benchmarks for testing the accuracy of several different exchange-correlation functionals in the correct description of the water-MOF interaction. M06-L and some LC-DFT methods arise as the most appropriate in terms of the quality of geometrical data, energetic data and computational resources needed.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Valeev, Edward F.; Lee, Timothy J.

2010-12-01

One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H2O, N2H+, NO2+, and C2H2 molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)R12, incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher-order correlation and then used to compute highly accurate spectroscopic data for all isotopologues. Agreement with high-resolution experiment for 14N2H+ and 14N2D+ was excellent, but for 14N16O2+ agreement for the two stretching fundamentals is outside the expected residual uncertainty in the theoretical values, and it is concluded that there is an error in the experimental quantities. It is hoped that the highly accurate spectroscopic data presented for the minor isotopologues of N2H+ and NO2+ will be useful in the interpretation of future laboratory or astronomical observations.

For all the right reasons. Approaching CPOE from a patient safety and care quality perspective is the first critical step toward success.

PubMed

Hagland, Mark

2009-09-01

True CPOE success is about facilitating improved patient safety, care quality, and efficiency in a multidisciplinar environment, and on an ongoing basis. CPOE implementation forces clinician leaders to examine and rework long-ingrained care delivery processes, especially as they build or adapt order sets. The likelihood that CPOE will be a requirement of meaningful use could compel a rapid acceleration in implementation.

ISO 9000 Quality Management System

NASA Astrophysics Data System (ADS)

Hadjicostas, Evsevios

The ISO 9000 series describes a quality management system applicable to any organization. In this chapter we present the requirements of the standard in a way that is as close as possible to the needs of analytical laboratories. The sequence of the requirements follows that in the ISO 9001:2008 standard. In addition, the guidelines for performance improvement set out in the ISO 9004 are reviewed. Both standards should be used as a reference as well as the basis for further elaboration.

Comparison of direct and flow integration based charge density population analyses.

PubMed

Francisco, E; Martín Pendas, A; Blanco, M A; Costales, A

2007-12-06

Different exhaustive and fuzzy partitions of the molecular electron density (rho) into atomic densities (rho(A)) are used to compute the atomic charges (Q(A)) of a representative set of molecules. The Q(A)'s derived from a direct integration of rho(A) are compared to those obtained from integrating the deformation density rho(def) = rho - rho(0) within each atomic domain. Our analysis shows that the latter methods tend to give Q(A)'s similar to those of the (arbitrary) reference atomic densities rho(A)(0) used in the definition of the promolecular density, rho(0) = SigmaArho(A)(0). Moreover, we show that the basis set independence of these charges is a sign not of their intrinsic quality, as commonly stated, but of the practical insensitivity on the basis set of the atomic domains that are employed in this type of methods.

First Dutch Consensus of Pain Quality Indicators for Pain Treatment Facilities.

PubMed

de Meij, Nelleke; van Grotel, Marloes; Patijn, Jacob; van der Weijden, Trudy; van Kleef, Maarten

2016-01-01

There is a general consensus about the need to define and improve the quality of pain treatment facilities. Although guidelines and recommendations to improve the quality of pain practice management have been launched, provision of appropriate pain treatment is inconsistent and the quality of facilities varies widely. The aim of the study was to develop an expert-agreed list of quality indicators applicable to pain treatment facilities. The list was also intended to be used as the basis for a set of criteria for registered status of pain treatment facilities. The University Pain Center Maastricht at the Department of Anesthesiology and Pain Management of the Maastricht University Medical Center conducted a 3-round Delphi study in collaboration with the Board of the Pain Section of the Dutch Society of Anesthesiologists (NVA). Twenty-five quality indicators were selected as relevant to 2 types of pain treatment facilities, pain clinics and pain centers. The final expert-agreed list consisted of 22 quality indicators covering 7 quality domains: supervision, availability of care, staffing level and patient load, quality policy, multidisciplinarity, regionalization, and research and education. This set of quality indicators may facilitate organizational evaluation and improve insight into service quality from the perspectives of patients, pain specialists, and other healthcare professionals. Recommendations for improvements to the current set of quality indicators are made. In 2014 the process of registering pain treatment facilities in the Netherlands started; facilities can register as a pain clinic or pain center. © 2015 World Institute of Pain.

Quality control and improvement of cancer care: what is needed? 4th European Roundtable Meeting (ERTM) May 5th, 2017, Berlin, Germany.

PubMed

Ortmann, Olaf; Helbig, Ulrike; Torode, Julie; Schreck, Stefan; Karjalainen, Sakari; Bettio, Manola; Ringborg, Ulrik; Klinkhammer-Schalke, Monika; Bray, Freddy

2018-06-01

National Cancer Control Plans (NCCPs) often describe structural requirements for high quality cancer care. During the fourth European Roundtable Meeting (ERTM) participants shared learnings from their own national setting to formulate best practice in optimizing communication strategies between parties involved in clinical cancer registries, cancer centers and guideline groups. A decentralized model of data collection close to the patient and caregiver enhances timely completion and the quality of the data captured. Nevertheless, central coordination is necessary to define datasets, indicators, standard settings, education, training and quality control to maintain standards across the network. In particular, interaction of parties in cancer care network has to be established and maintained on a regular basis. After establishing the structural requirements of cancer care networks, communication between the different components and parties is required to analyze outcome data, provide regular reporting to all and develop strategies for continuous improvement of quality across the network.

Standards of Multimedia Graphic Design in Education

ERIC Educational Resources Information Center

Aldalalah, Osamah Ahmad; Ababneh, Ziad Waleed Mohamed

2015-01-01

This study aims to determine Standards of Multimedia Graphic Design in Education through the analysis of the theoretical basis and previous studies related to this subject. This study has identified the list of standards of Multimedia, Graphic Design, each of which has a set indicator through which the quality of Multimedia can be evaluated in…

Mental Indices in Consumers with Disabilities. Research Brief. Summer 2014

ERIC Educational Resources Information Center

Sheppard-Jones, Kathy; Butler, Laura Smith; Prout, H. Thompson

2014-01-01

Kentucky's National Core Indicators project exists to develop a set of data elements that are used to report, on a statewide and national basis, the quality of services supporting people with disabilities. This is accomplished in Kentucky by performing a minimum of 400 direct interviews with consumers and their families annually. Collected data…

Methodological basis for the optimization of a marine sea-urchin embryo test (SET) for the ecological assessment of coastal water quality.

PubMed

Saco-Alvarez, Liliana; Durán, Iria; Ignacio Lorenzo, J; Beiras, Ricardo

2010-05-01

The sea-urchin embryo test (SET) has been frequently used as a rapid, sensitive, and cost-effective biological tool for marine monitoring worldwide, but the selection of a sensitive, objective, and automatically readable endpoint, a stricter quality control to guarantee optimum handling and biological material, and the identification of confounding factors that interfere with the response have hampered its widespread routine use. Size increase in a minimum of n=30 individuals per replicate, either normal larvae or earlier developmental stages, was preferred to observer-dependent, discontinuous responses as test endpoint. Control size increase after 48 h incubation at 20 degrees C must meet an acceptability criterion of 218 microm. In order to avoid false positives minimums of 32 per thousand salinity, 7 pH and 2mg/L oxygen, and a maximum of 40 microg/L NH(3) (NOEC) are required in the incubation media. For in situ testing size increase rates must be corrected on a degree-day basis using 12 degrees C as the developmental threshold. Copyright 2010 Elsevier Inc. All rights reserved.

Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

NASA Astrophysics Data System (ADS)

Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

2018-03-01

The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

Anharmonic Vibrational Spectroscopy of the F-(H20)n, complexes, n=1,2

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Xantheas, Sotiris; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2003-01-01

We report anharmonic vibrational spectra (fundamentals, first overtones) for the F-(H(sub 2)O) and F-(H(sub 2)O)2 clusters computed at the MP2 and CCSD(T) levels of theory with basis sets of triple zeta quality. Anharmonic corrections were estimated via the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The CC-VSCF anharmonic spectra obtained on the potential energy surfaces evaluated at the CCSD(T) level of theory are the first ones reported at a correlated level beyond MP2. We have found that the average basis set effect (TZP vs. aug-cc-pVTZ) is on the order of 30-40 cm(exp -1), whereas the effects of different levels of electron correlation [MP2 vs. CCSD(T)] are smaller, 20-30 cm(exp -1). However, the basis set effect is much larger in the case of the H-bonded O-H stretch of the F-(H(sub 2)O) cluster amounting to 100 cm(exp -1) for the fundamentals and 200 cm (exp -1) for the first overtones. Our calculations are in agreement with the limited available set of experimental data for the F-(H(sub 2)O) and F-(H(sub 2)O)2 systems and provide additional information that can guide further experimental studies.

Highly correlated configuration interaction calculations on water with large orbital bases

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

Almora-Díaz, César X., E-mail: xalmora@fisica.unam.mx

2014-05-14

A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupledmore » cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)« less

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

PubMed Central

Mester, Dávid

2017-01-01

A reduced-cost density fitting (DF) linear-response second-order coupled-cluster (CC2) method has been developed for the evaluation of excitation energies. The method is based on the simultaneous truncation of the molecular orbital (MO) basis and the auxiliary basis set used for the DF approximation. For the reduction of the size of the MO basis, state-specific natural orbitals (NOs) are constructed for each excited state using the average of the second-order Møller–Plesset (MP2) and the corresponding configuration interaction singles with perturbative doubles [CIS(D)] density matrices. After removing the NOs of low occupation number, natural auxiliary functions (NAFs) are constructed [M. Kállay, J. Chem. Phys. 141, 244113 (2014)], and the NAF basis is also truncated. Our results show that, for a triple-zeta basis set, about 60% of the virtual MOs can be dropped, while the size of the fitting basis can be reduced by a factor of five. This results in a dramatic reduction of the computational costs of the solution of the CC2 equations, which are in our approach about as expensive as the evaluation of the MP2 and CIS(D) density matrices. All in all, an average speedup of more than an order of magnitude can be achieved at the expense of a mean absolute error of 0.02 eV in the calculated excitation energies compared to the canonical CC2 results. Our benchmark calculations demonstrate that the new approach enables the efficient computation of CC2 excitation energies for excited states of all types of medium-sized molecules composed of up to 100 atoms with triple-zeta quality basis sets. PMID:28527453

[Potential for the survey of quality indicators based on a national emergency department registry : A systematic literature search].

PubMed

Hörster, A C; Kulla, M; Brammen, D; Lefering, R

2018-06-01

Emergency department processes are often key for successful treatment. Therefore, collection of quality indicators is demanded. A basis for the collection is systematic, electronic documentation. The development of paper-based documentation into an electronic and interoperable national emergency registry is-besides the establishment of quality management for emergency departments-a target of the AKTIN project. The objective of this research is identification of internationally applied quality indicators. For the investigation of the current status of quality management in emergency departments based on quality indicators, a systematic literature search of the database PubMed, the Cochrane Library and the internet was performed. Of the 170 internationally applied quality indicators, 25 with at least two references are identified. A total of 10 quality indicators are ascertainable by the data set. An enlargement of the data set will enable the collection of seven further quality indicators. The implementation of data of care behind the emergency processes will provide eight additional quality indicators. This work was able to show that the potential of a national emergency registry for the establishment of quality indicators corresponds with the international systems taken into consideration and could provide a comparable collection of quality indicators.

A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.

PubMed

Flener-Lovitt, Charity; Woon, David E; Dunning, Thom H; Girolami, Gregory S

2010-02-04

Density functional theory and ab initio methods have been used to calculate the structures and energies of minima and transition states for the reactions of methane coordinated to a transition metal. The reactions studied are reversible C-H bond activation of the coordinated methane ligand to form a transition metal methyl hydride complex and dissociation of the coordinated methane ligand. The reaction sequence can be summarized as L(x)M(CH(3))H <==> L(x)M(CH(4)) <==> L(x)M + CH(4), where L(x)M is the osmium-containing fragment (C(5)H(5))Os(R(2)PCH(2)PR(2))(+) and R is H or CH(3). Three-center metal-carbon-hydrogen interactions play an important role in this system. Both basis sets and functionals have been benchmarked in this work, including new correlation consistent basis sets for a third transition series element, osmium. Double zeta quality correlation consistent basis sets yield energies close to those from calculations with quadruple-zeta basis sets, with variations that are smaller than the differences between functionals. The energies of important species on the potential energy surface, calculated by using 10 DFT functionals, are compared both to experimental values and to CCSD(T) single point calculations. Kohn-Sham natural bond orbital descriptions are used to understand the differences between functionals. Older functionals favor electrostatic interactions over weak donor-acceptor interactions and, therefore, are not particularly well suited for describing systems--such as sigma-complexes--in which the latter are dominant. Newer kinetic and dispersion-corrected functionals such as MPW1K and M05-2X provide significantly better descriptions of the bonding interactions, as judged by their ability to predict energies closer to CCSD(T) values. Kohn-Sham and natural bond orbitals are used to differentiate between bonding descriptions. Our evaluations of these basis sets and DFT functionals lead us to recommend the use of dispersion corrected functionals in conjunction with double-zeta or larger basis sets with polarization functions for calculations involving weak interactions, such as those found in sigma-complexes with transition metals.

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

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

Papajak, Ewa; Truhlar, Donald G.

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z” basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the “aug” basis sets yields the “jul”,more » “jun”, “may”, “apr”, etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.« less

[New idea of traditional Chinese medicine quality control based on "composition structure" theory].

PubMed

Liu, Dan; Jia, Xiaobin; Yu, Danhong

2012-03-01

On the road of the modern Chinese medicine developing internationally, there is a key issues that setting up a reasonable, accurate and be quantified quality evaluation system which is comply with the basic theory of Chinese medicine. Based on the overall understanding of the role of traditional Chinese medicine components, author suggested that the idea of "structural components" theory should be embedded into the system and thought the Chinese medicine play a multi-target, multi-channel pharmacodynamic effects founded on the specific microcosmic structural relationship between the components and the components within the group. At present, the way of Chinese pharmacopoeia checking the quality of Chinese medicine is mainly depends on controlling the single or multiple targets of ingredients. In fact, this way is out of the overall effectiveness of the Chinese medicine, so we can not thoroughly controlling the quality of Chinese medicine from the essence of the Chinese medicine. Secondly, it's only macro-structural quantity that the Chinese pharmacopoeia just controlling the less effective ingredients, this is not enough to reflect the internal microstructure of the integrity and systematic. In other words, this cannot reflect the structural components of the Chinese medicine (the essence of traditional Chinese medicine). In view of above mentioned reasons, the author propose the new idea on the quality control in the medicine that quantify the ratio structural relationship in component and the ingredients of the components, set the optimal controlling proportion between the components and ingredients. At the same time, author thought we should conduct the depth study in the micro-quantified the multi-component and multi-ingredient, in the process of studying the material basis of Chinese medicine. Therefore, it could establish a more rational basis for the Chinese medicine quality controlling system.

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

NASA Astrophysics Data System (ADS)

Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

2011-10-01

The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

Tables Of Gaussian-Type Orbital Basis Functions

NASA Technical Reports Server (NTRS)

Partridge, Harry

1992-01-01

NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.

Utility of Metabolomics toward Assessing the Metabolic Basis of Quality Traits in Apple Fruit with an Emphasis on Antioxidants

PubMed Central

Cuthbertson, Daniel; Andrews, Preston K.; Reganold, John P.; Davies, Neal M.; Lange, B. Markus

2012-01-01

A gas chromatography–mass spectrometry approach was employed to evaluate the use of metabolite patterns to differentiate fruit from six commercially grown apple cultivars harvested in 2008. Principal component analysis (PCA) of apple fruit peel and flesh data indicated that individual cultivar replicates clustered together and were separated from all other cultivar samples. An independent metabolomics investigation with fruit harvested in 2003 confirmed the separate clustering of fruit from different cultivars. Further evidence for cultivar separation was obtained using a hierarchical clustering analysis. An evaluation of PCA component loadings revealed specific metabolite classes that contributed the most to each principal component, whereas a correlation analysis demonstrated that specific metabolites correlate directly with quality traits such as antioxidant activity, total phenolics, and total anthocyanins, which are important parameters in the selection of breeding germplasm. These data sets lay the foundation for elucidating the metabolic basis of commercially important fruit quality traits. PMID:22881116

Identifying positive deviants in healthcare quality and safety: a mixed methods study.

PubMed

O'Hara, Jane K; Grasic, Katja; Gutacker, Nils; Street, Andrew; Foy, Robbie; Thompson, Carl; Wright, John; Lawton, Rebecca

2018-01-01

Objective Solutions to quality and safety problems exist within healthcare organisations, but to maximise the learning from these positive deviants, we first need to identify them. This study explores using routinely collected, publicly available data in England to identify positively deviant services in one region of the country. Design A mixed methods study undertaken July 2014 to February 2015, employing expert discussion, consensus and statistical modelling to identify indicators of quality and safety, establish a set of criteria to inform decisions about which indicators were robust and useful measures, and whether these could be used to identify positive deviants. Setting Yorkshire and Humber, England. Participants None - analysis based on routinely collected, administrative English hospital data. Main outcome measures We identified 49 indicators of quality and safety from acute care settings across eight data sources. Twenty-six indicators did not allow comparison of quality at the sub-hospital level. Of the 23 remaining indicators, 12 met all criteria and were possible candidates for identifying positive deviants. Results Four indicators (readmission and patient reported outcomes for hip and knee surgery) offered indicators of the same service. These were selected by an expert group as the basis for statistical modelling, which supported identification of one service in Yorkshire and Humber showing a 50% positive deviation from the national average. Conclusion Relatively few indicators of quality and safety relate to a service level, making meaningful comparisons and local improvement based on the measures difficult. It was possible, however, to identify a set of indicators that provided robust measurement of the quality and safety of services providing hip and knee surgery.

Correlation consistent basis sets for lanthanides: The atoms La–Lu

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

Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples,more » CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.« less

A Portable Computer System for Auditing Quality of Ambulatory Care

PubMed Central

McCoy, J. Michael; Dunn, Earl V.; Borgiel, Alexander E.

1987-01-01

Prior efforts to effectively and efficiently audit quality of ambulatory care based on comprehensive process criteria have been limited largely by the complexity and cost of data abstraction and management. Over the years, several demonstration projects have generated large sets of process criteria and mapping systems for evaluating quality of care, but these paper-based approaches have been impractical to implement on a routine basis. Recognizing that portable microcomputers could solve many of the technical problems in abstracting data from medical records, we built upon previously described criteria and developed a microcomputer-based abstracting system that facilitates reliable and cost-effective data abstraction.

Electronic prescribing in pediatrics: toward safer and more effective medication management.

PubMed

2013-04-01

This policy statement identifies the potential value of electronic prescribing (e-prescribing) systems in improving quality and reducing harm in pediatric health care. On the basis of limited but positive pediatric data and on the basis of federal statutes that provide incentives for the use of e-prescribing systems, the American Academy of Pediatrics recommends the adoption of e-prescribing systems with pediatric functionality. The American Academy of Pediatrics also recommends a set of functions that technology vendors should provide when e-prescribing systems are used in environments in which children receive care.

Imaging of the outer valence orbitals of CO by electron momentum spectroscopy — Comparison with high level MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Fan, X. W.; Chen, X. J.; Zhou, S. J.; Zheng, Y.; Brion, C. E.; Frey, R.; Davidson, E. R.

1997-09-01

A newly constructed energy dispersive multichannel electron momentum spectrometer has been used to image the electron density of the outer valence orbitals of CO with high precision. Binding energy spectra are obtained at a coincidence energy resolution of 1.2 eV fwhm. The measured electron density profiles in momentum space for the outer valence orbitals of CO are compared with cross sections calculated using SCF wavefunctions with basis sets of varying complexity up to near-Hartree-Fock limit in quality. The effects of correlation and electronic relaxation on the calculated momentum profiles are investigated using large MRSD-CI calculations of the full ion-neutral overlap distributions, as well as large basis set DFT calculations with local and non-local (gradient corrected) functionals.

A global quality assurance system for personalized radiation therapy treatment planning for the prostate (or other sites)

NASA Astrophysics Data System (ADS)

Nwankwo, Obioma; Sihono, Dwi Seno K.; Schneider, Frank; Wenz, Frederik

2014-09-01

Introduction: the quality of radiotherapy treatment plans varies across institutions and depends on the experience of the planner. For the purpose of intra- and inter-institutional homogenization of treatment plan quality, we present an algorithm that learns the organs-at-risk (OARs) sparing patterns from a database of high quality plans. Thereafter, the algorithm predicts the dose that similar organs will receive in future radiotherapy plans prior to treatment planning on the basis of the anatomies of the organs. The predicted dose provides the basis for the individualized specification of planning objectives, and for the objective assessment of the quality of radiotherapy plans. Materials and method: one hundred and twenty eight (128) Volumetric Modulated Arc Therapy (VMAT) plans were selected from a database of prostate cancer plans. The plans were divided into two groups, namely a training set that is made up of 95 plans and a validation set that consists of 33 plans. A multivariate analysis technique was used to determine the relationships between the positions of voxels and their dose. This information was used to predict the likely sparing of the OARs of the plans of the validation set. The predicted doses were visually and quantitatively compared to the reference data using dose volume histograms, the 3D dose distribution, and a novel evaluation metric that is based on the dose different test. Results: a voxel of the bladder on the average receives a higher dose than a voxel of the rectum in optimized radiotherapy plans for the treatment of prostate cancer in our institution if both voxels are at the same distance to the PTV. Based on our evaluation metric, the predicted and reference dose to the bladder agree to within 5% of the prescribed dose to the PTV in 18 out of 33 cases, while the predicted and reference doses to the rectum agree to within 5% in 28 out of the 33 plans of the validation set. Conclusion: We have described a method to predict the likely dose that OARs will receive before treatment planning. This prospective knowledge could be used to implement a global quality assurance system for personalized radiation therapy treatment planning.

Ab initio study of excited state electronic circular dichroism. Two prototype cases: methyl oxirane and R-(+)-1,1'-bi(2-naphthol).

PubMed

Rizzo, Antonio; Vahtras, Olav

2011-06-28

A computational approach to the calculation of excited state electronic circular dichroism (ESECD) spectra of chiral molecules is discussed. Frequency dependent quadratic response theory is employed to compute the rotatory strength for transitions between excited electronic states, by employing both a magnetic gauge dependent and a (velocity-based) magnetic gauge independent approach. Application is made to the lowest excited states of two prototypical chiral molecules, propylene oxide, also known as 1,2-epoxypropane or methyl oxirane, and R-(+)-1,1'-bi(2-naphthol), or BINOL. The dependence of the rotatory strength for transitions between the lowest three excited states of methyl oxirane upon the quality and extension of the basis set is analyzed, by employing a hierarchy of correlation consistent basis sets. Once established that basis sets of at least triple zeta quality, and at least doubly augmented, are sufficient to ensure sufficiently converged results, at least at the Hartree-Fock self-consistent field (HF-SCF) level, the rotatory strengths for all transitions between the lowest excited electronic states of methyl oxirane are computed and analyzed, employing HF-SCF, and density functional theory (DFT) electronic structure models. For DFT, both the popular B3LYP and its recently highly successful CAM-B3LYP extension are exploited. The strong dependence of the spectra upon electron correlation is highlighted. A HF-SCF and DFT study is carried out also for BINOL, a system where excited states show the typical pairing structure arising from the interaction of the two monomeric moieties, and whose conformational changes following photoexcitation were studied recently with via time-resolved CD.

A minimum data set of water quality parameters to assess and compare treatment efficiency of stormwater facilities.

PubMed

Ingvertsen, Simon Toft; Jensen, Marina Bergen; Magid, Jakob

2011-01-01

Urban stormwater runoff is often of poor quality, impacting aquatic ecosystems and limiting the use of stormwater runoff for recreational purposes. Several stormwater treatment facilities (STFs) are in operation or at the pilot testing stage, but their efficiencies are neither well documented nor easily compared due to the complex contaminant profile of stormwater and the highly variable runoff hydrograph. On the basis of a review of available data sets on urban stormwater quality and environmental contaminant behavior, we suggest a few carefully selected contaminant parameters (the minimum data set) to be obligatory when assessing and comparing the efficiency of STFs. Consistent use of the minimum data set in all future monitoring schemes for STFs will ensure broad-spectrum testing at low costs and strengthen comparability among facilities. The proposed minimum data set includes: (i) fine fraction of suspended solids (<63 μm), (ii) total concentrations of zinc and copper, (iii) total concentrations of phenanthrene, fluoranthene, and benzo(b,k)fluoranthene, and (iv) total concentrations of phosphorus and nitrogen. Indicator pathogens and other specific contaminants (i.e., chromium, pesticides, phenols) may be added if recreational or certain catchment-scale objectives are to be met. Issues that need further investigation have been identified during the iterative process of developing the minimum data set. by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

OSTA data systems planning workshop recommendations

NASA Technical Reports Server (NTRS)

Desjardins, R.

1981-01-01

The Integrated Discipline Requirements are presented, including the following needs: (1) quality data sets, (2) a systematic treatment of problems with present data, (3) a single integrated catalog or master directory, (4) continuity of data formats, (5) a standard geographic and time basis, (6) data delivery in terms of easy rather than immediate accessibility, (7) data archives, and (8) cooperation with user agencies.

Environmental quality assessment of groundwater resources in Al Jabal Al Akhdar, Sultanate of Oman

NASA Astrophysics Data System (ADS)

Al-Kalbani, Mohammed Saif; Price, Martin F.; Ahmed, Mushtaque; Abahussain, Asma; O'Higgins, Timothy

2017-11-01

The research was conducted to assess the quality of groundwater resources of Al Jabal Al Akhdar, Oman. 11 drinking water sources were sampled during summer and winter seasons during 2012-2013 to evaluate their physico-chemical quality indicators; and assess their suitability for drinking and other domestic purposes. Sample collection, handling and processing followed the standard methods recommended by APHA and analyzed in quality assured laboratories using appropriate analytical methods and instrumental techniques. The results show that the quality parameters in all drinking water resources are within the permissible limits set by Omani and WHO standards; and the drinking water quality index is good or medium in quality based on NFS-WQI classification criteria, indicating their suitability for human consumption. There is an indication of the presence of high nitrate concentrations in some groundwater wells, which require more investigations and monitoring program to be conducted on regular basis to ensure good quality water supply for the residents in the mountain. The trilinear Piper diagram shows that most of the drinking water resources of the study area fall in the field of calcium and bicarbonate type with some magnesium bicarbonate type indicating that most of the major ions are natural in origin due to the geology of the region. This study is a first step towards providing indicators on groundwater quality of this fragile mountain ecosystem, which will be the basis for future planning decisions on corrective demand management measures to protect groundwater resources of Al Jabal Al Akhdar.

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

Liakh, Dmitry I

While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locallymore » supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).« less

Authentication of vegetable oils on the basis of their physico-chemical properties with the aid of chemometrics.

PubMed

Zhang, Guowen; Ni, Yongnian; Churchill, Jane; Kokot, Serge

2006-09-15

In food production, reliable analytical methods for confirmation of purity or degree of spoilage are required by growers, food quality assessors, processors, and consumers. Seven parameters of physico-chemical properties, such as acid number, colority, density, refractive index, moisture and volatility, saponification value and peroxide value, were measured for quality and adulterated soybean, as well as quality and rancid rapeseed oils. Chemometrics methods were then applied for qualitative and quantitative discrimination and prediction of the oils by methods such exploratory principal component analysis (PCA), partial least squares (PLS), radial basis function-artificial neural networks (RBF-ANN), and multi-criteria decision making methods (MCDM), PROMETHEE and GAIA. In general, the soybean and rapeseed oils were discriminated by PCA, and the two spoilt oils behaved differently with the rancid rapeseed samples exhibiting more object scatter on the PC-scores plot, than the adulterated soybean oil. For the PLS and RBF-ANN prediction methods, suitable training models were devised, which were able to predict satisfactorily the category of the four different oil samples in the verification set. Rank ordering with the use of MCDM models indicated that the oil types can be discriminated on the PROMETHEE II scale. For the first time, it was demonstrated how ranking of oil objects with the use of PROMETHEE and GAIA could be utilized as a versatile indicator of quality performance of products on the basis of a standard selected by the stakeholder. In principle, this approach provides a very flexible method for assessment of product quality directly from the measured data.

Acute sensory responses of nonsmokers at very low environmental tobacco smoke concentrations in controlled laboratory settings.

PubMed

Junker, M H; Danuser, B; Monn, C; Koller, T

2001-10-01

The objective of this study was to provide a basis for effectively protecting nonsmokers from acute sensory impacts and for preventing deterioration of indoor air quality caused by environmental tobacco smoke (ETS) emissions. With an olfactory experiment we determined odor detection thresholds (OT) of sidestream ETS (sETS), and with a full-body exposure experiment we investigated sensory symptoms at very low sETS exposure concentrations. OT concentrations for sETS are three and more orders of magnitude lower than ETS concentrations measured in field settings and correspond to a fresh air dilution volume of > 19,000 m(3) per cigarette, over 100 times more than had previously been suggested for acceptable indoor air conditions. Eye and nasal irritations were observed at one order of magnitude lower sETS concentrations than previously reported, corresponding to a fresh air dilution volume of > 3,000 m(3) per cigarette. These findings have great practical implications for defining indoor air quality standards in indoor compartments where ETS emissions occur. Our study strongly supports the implementation and control of smoking policies such as segregating smoking areas from areas where smoking is not permitted or instituting smoking bans in public buildings.

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

Leadership and priority setting: the perspective of hospital CEOs.

PubMed

Reeleder, David; Goel, Vivek; Singer, Peter A; Martin, Douglas K

2006-11-01

The role of leadership in health care priority setting remains largely unexplored. While the management leadership literature has grown rapidly, the growing literature on priority setting in health care has looked in other directions to improve priority setting practices--to health economics and ethical approaches. Consequently, potential for improvement in hospital priority setting practices may be overlooked. A qualitative study involving interviews with 46 Ontario hospital CEOs was done to describe the role of leadership in priority setting through the perspective of hospital leaders. For the first time, we report a framework of leadership domains including vision, alignment, relationships, values and process to facilitate priority setting practices in health services' organizations. We believe this fledgling framework forms the basis for the sharing of good leadership practices for health reform. It also provides a leadership guide for decision makers to improve the quality of their leadership, and in so doing, we believe, the fairness of their priority setting.

The Quality of Rare Disease Registries: Evaluation and Characterization.

PubMed

Coi, Alessio; Santoro, Michele; Villaverde-Hueso, Ana; Lipucci Di Paola, Michele; Gainotti, Sabina; Taruscio, Domenica; Posada de la Paz, Manuel; Bianchi, Fabrizio

2016-01-01

The focus on the quality of the procedures for data collection, storing, and analysis in the definition and implementation of a rare disease registry (RDR) is the basis for developing a valid and long-term sustainable tool. The aim of this study was to provide useful information for characterizing a quality profile for RDRs using an analytical approach applied to RDRs participating in the European Platform for Rare Disease Registries 2011-2014 (EPIRARE) survey. An indicator of quality was defined by choosing a small set of quality-related variables derived from the survey. The random forest method was used to identify the variables best defining a quality profile for RDRs. Fisher's exact test was employed to assess the association with the indicator of quality, and the Cochran-Armitage test was used to check the presence of a linear trend along different levels of quality. The set of variables found to characterize high-quality RDRs focused on ethical and legal issues, governance, communication of activities and results, established procedures to regulate access to data and security, and established plans to ensure long-term sustainability. The quality of RDRs is usually associated with a good oversight and governance mechanism and with durable funding. The results suggest that RDRs would benefit from support in management, information technology, epidemiology, and statistics. © 2016 S. Karger AG, Basel.

Application of Fourier transform infrared (FTIR) spectroscopy for the identification of wheat varieties.

PubMed

Amir, Rai Muhammad; Anjum, Faqir Muhammad; Khan, Muhammad Issa; Khan, Moazzam Rafiq; Pasha, Imran; Nadeem, Muhammad

2013-10-01

Quality characteristics of wheat are determined by different physiochemical and rheological analysis by using different AACC methods. AACC methods are expensive, time consuming and cause destruction of samples. Fourier transforms infrared (FTIR) spectroscopy is one of the most important and emerging tool used for analyzing wheat for different quality parameters. This technique is rapid and sensitive with a great variety of sampling techniques. In the present study different wheat varieties were analyzed for quality assessment and were also characterized by using AACC methods and FTIR technique. The straight grade flour was analyzed for physical, chemical and rheological properties by standard methods and results were obtained. FTIR works on the basis of functional groups and provide information in the form of peaks. On basis of peaks the value of moisture, protein, fat, ash, carbohydrates and hardness of grain were determined. Peaks for water were observed in the range 1,640 cm(-1) and 3,300 cm(-1) on the basis of functional group H and OH. Protein was observed in the range from 1,600 cm(-1) to 1,700 cm(-1) and 1,550 cm(-1) to 1,570 cm(-1) on the basis of bond amide I and amide II respectively. Fat was also observed within these ranges but on the basis of C-H bond and also starch was observed in the range from 2,800 and 3,000 cm(-1) (C-H stretch region) and in the range 3,000 and 3,600 cm(-1) (O-H stretch region). As FTIR is a fast tool it can be easily emplyed for wheat varieties identification according to a set criterion.

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

PubMed

Varandas, A J C

2011-05-28

The minimum energy path for isomerization of HO(3) has been explored in detail using accurate high-level ab initio methods and techniques for extrapolation to the complete basis set limit. In agreement with other reports, the best estimates from both valence-only and all-electron single-reference methods here utilized predict the minimum of the cis-HO(3) isomer to be deeper than the trans-HO(3) one. They also show that the energy varies by less than 1 kcal mol(-1) or so over the full isomerization path. A similar result is found from valence-only multireference configuration interaction calculations with the size-extensive Davidson correction and a correlation consistent triple-zeta basis, which predict the energy difference between the two isomers to be of only Δ = -0.1 kcal mol(-1). However, single-point multireference calculations carried out at the optimum triple-zeta geometry with basis sets of the correlation consistent family but cardinal numbers up to X = 6 lead upon a dual-level extrapolation to the complete basis set limit of Δ = (0.12 ± 0.05) kcal mol(-1). In turn, extrapolations with the all-electron single-reference coupled-cluster method including the perturbative triples correction yield values of Δ = -0.19 and -0.03 kcal mol(-1) when done from triple-quadruple and quadruple-quintuple zeta pairs with two basis sets of increasing quality, namely cc-cpVXZ and aug-cc-pVXZ. Yet, if added a value of 0.25 kcal mol(-1) that accounts for the effect of triple and perturbative quadruple excitations with the VTZ basis set, one obtains a coupled cluster estimate of Δ = (0.14 ± 0.08) kcal mol(-1). It is then shown for the first time from systematic ab initio calculations that the trans-HO(3) isomer is more stable than the cis one, in agreement with the available experimental evidence. Inclusion of the best reported zero-point energy difference (0.382 kcal mol(-1)) from multireference configuration interaction calculations enhances further the relative stability to ΔE(ZPE) = (0.51 ± 0.08) kcal mol(-1). A scheme is also suggested to model the full-dimensional isomerization potential-energy surface using a quadratic expansion that is parametrically represented by a Fourier analysis in the torsion angle. The method illustrated at the raw and complete basis-set limit coupled-cluster levels can provide a valuable tool for a future analysis of the available (incomplete thus far) experimental rovibrational data. This journal is © the Owner Societies 2011

[Integrated health information system based on Resident Assessment Instruments].

PubMed

Frijters, D; Achterberg, W; Hirdes, J P; Fries, B E; Morris, J N; Steel, K

2001-02-01

The paper explores the meaning of Resident Assessment Instruments. It gives a summary of existing RAI instruments and derived applications. It argues how all of these form the basis for an integrated health information system for "chain care" (home care, home for the elderly care, nursing home care, mental health care and acute care). The primary application of RAI systems is the assessment of client care needs, followed by an analysis of the required and administered care with the objective to make an optimal individual care plan. On the basis of RAI, however, applications have been derived for reimbursement systems, quality improvement programs, accreditation, benchmarking, best practice comparison and care eligibility systems. These applications have become possible by the development on the basis of the Minimum Data Set of RAI of outcome measures (item scores, scales and indices), case-mix classifications and quality indicators. To illustrate the possibilities of outcome measures of RAI we present a table and a figure with data of six Dutch nursing homes which shows how social engagement is related to ADL and cognition. We argue that RAI/MDS assessment instruments comprise an integrated health information system because they have consistent terminology, common core items, and a common conceptual basis in a clinical approach that emphasizes the identification of functional problems.

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

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methodsmore » and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

Statistical Methods for Quality Control of Steel Coils Manufacturing Process using Generalized Linear Models

NASA Astrophysics Data System (ADS)

García-Díaz, J. Carlos

2009-11-01

Fault detection and diagnosis is an important problem in process engineering. Process equipments are subject to malfunctions during operation. Galvanized steel is a value added product, furnishing effective performance by combining the corrosion resistance of zinc with the strength and formability of steel. Fault detection and diagnosis is an important problem in continuous hot dip galvanizing and the increasingly stringent quality requirements in automotive industry has also demanded ongoing efforts in process control to make the process more robust. When faults occur, they change the relationship among these observed variables. This work compares different statistical regression models proposed in the literature for estimating the quality of galvanized steel coils on the basis of short time histories. Data for 26 batches were available. Five variables were selected for monitoring the process: the steel strip velocity, four bath temperatures and bath level. The entire data consisting of 48 galvanized steel coils was divided into sets. The first training data set was 25 conforming coils and the second data set was 23 nonconforming coils. Logistic regression is a modeling tool in which the dependent variable is categorical. In most applications, the dependent variable is binary. The results show that the logistic generalized linear models do provide good estimates of quality coils and can be useful for quality control in manufacturing process.

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

Identification of regional soil quality factors and indicators: a case study on an alluvial plain (central Turkey)

NASA Astrophysics Data System (ADS)

Şeker, Cevdet; Hüseyin Özaytekin, Hasan; Negiş, Hamza; Gümüş, İlknur; Dedeoğlu, Mert; Atmaca, Emel; Karaca, Ümmühan

2017-05-01

Sustainable agriculture largely depends on soil quality. The evaluation of agricultural soil quality is essential for economic success and environmental stability in rapidly developing regions. In this context, a wide variety of methods using vastly different indicators are currently used to evaluate soil quality. This study was conducted in one of the most important irrigated agriculture areas of Konya in central Anatolia, Turkey, to analyze the soil quality indicators of Çumra County in combination with an indicator selection method, with the minimum data set using a total of 38 soil parameters. We therefore determined a minimum data set with principle component analysis to assess soil quality in the study area and soil quality was evaluated on the basis of a scoring function. From the broad range of soil properties analyzed, the following parameters were chosen: field capacity, bulk density, aggregate stability, and permanent wilting point (from physical soil properties); electrical conductivity, Mn, total nitrogen, available phosphorus, pH, and NO3-N (from chemical soil properties); and urease enzyme activity, root health value, organic carbon, respiration, and potentially mineralized nitrogen (from biological properties). According to the results, the chosen properties were found as the most sensitive indicators of soil quality and they can be used as indicators for evaluating and monitoring soil quality at a regional scale.

Characterizations of a Quality Certified Athletic Trainer

PubMed Central

Raab, Scot; Wolfe, Brent D.; Gould, Trenton E.; Piland, Scott G.

2011-01-01

Context: Didactic proficiency does not ensure clinical aptitude. Quality athletic health care requires clinical knowledge and affective traits. Objective: To develop a grounded theory explaining the constructs of a quality certified athletic trainer (AT). Design: Delphi study. Setting: Interviews in conference rooms or business offices and by telephone. Patients or Other Participants: Thirteen ATs (men = 8, women = 5) stratified across the largest employment settings (high school, college, clinical) in the 4 largest districts of the National Athletic Trainers' Association (2, 3, 4, 9). Data Collection and Analysis: Open-ended interview questions were audio recorded, transcribed, and reviewed before condensing. Two member checks ensured trustworthiness. Open coding reduced text to descriptive adjectives. Results: We grouped adjectives into 5 constructs (care, communication, commitment, integrity, knowledge) and grouped these constructs into 2 higher-order constructs (affective traits, effective traits). Conclusions: According to participants, ATs who demonstrate the ability to care, show commitment and integrity, value professional knowledge, and communicate effectively with others can be identified as quality ATs. These abilities facilitate the creation of positive relationships. These relationships allow the quality AT to interact with patients and other health care professionals on a knowledgeable basis that ultimately improves health care delivery. Our resulting theory supported the examination of characteristics not traditionally assessed in an athletic training education program. If researchers can show that these characteristics develop ATs into quality ATs (eg, those who work better with others, relate meaningfully with patients, and improve the standard of health care), they must be cultivated in the educational setting. PMID:22488194

Design and Establishment of Quality Model of Fundamental Geographic Information Database

NASA Astrophysics Data System (ADS)

Ma, W.; Zhang, J.; Zhao, Y.; Zhang, P.; Dang, Y.; Zhao, T.

2018-04-01

In order to make the quality evaluation for the Fundamental Geographic Information Databases(FGIDB) more comprehensive, objective and accurate, this paper studies and establishes a quality model of FGIDB, which formed by the standardization of database construction and quality control, the conformity of data set quality and the functionality of database management system, and also designs the overall principles, contents and methods of the quality evaluation for FGIDB, providing the basis and reference for carry out quality control and quality evaluation for FGIDB. This paper designs the quality elements, evaluation items and properties of the Fundamental Geographic Information Database gradually based on the quality model framework. Connected organically, these quality elements and evaluation items constitute the quality model of the Fundamental Geographic Information Database. This model is the foundation for the quality demand stipulation and quality evaluation of the Fundamental Geographic Information Database, and is of great significance on the quality assurance in the design and development stage, the demand formulation in the testing evaluation stage, and the standard system construction for quality evaluation technology of the Fundamental Geographic Information Database.

What is the empirical basis for paying for quality in health care?

PubMed

Rosenthal, Meredith B; Frank, Richard G

2006-04-01

Despite more than a decade of bench-marking and public reporting of quality problems in the health care sector, changes in medical practice have been slow to materialize. To accelerate quality improvement, many private and public payers have begun to offer financial incentives to physicians and hospitals based on their performance on clinical and service quality measures. The authors review the empirical literature on paying for quality in health care and comparable interventions in other sectors. They find little evidence to support the effectiveness of paying for quality. The absence of findings for an effect may be attributable to the small size of the bonuses studied and the fact that payers often accounted for only a fraction of the targeted provider's panel. Even in non-health settings, however, where the institutional features are more favorable to a positive impact, the literature contains mixed results on the effectiveness of analogous pay-for-performance schemes.

Water-quality assessment of part of the Upper Mississippi River basin, Minnesota and Wisconsin, environmental setting and study design

USGS Publications Warehouse

Stark, J.R.; Andrews, W.J.; Fallon, J.D.; Fong, A.L.; Goldstein, R.M.; Hanson, P.E.; Kroening, S.E.; Lee, K.E.

1996-01-01

Environmental stratification consists of dividing the study unit into subareas with homogeneous characteristics to assess natural and anthropogenic factors affecting water quality. The assessment of water quality in streams and in aquifers is based on the sampling design that compares water quality within homogeneous subareas defined by subbasins or aquifer boundaries. The study unit is stratified at four levels for the surface-water component: glacial deposit composition, surficial geology, general land use and land cover, and secondary land use. Ground-water studies emphasize shallow ground water where quality is most likely influenced by overlying land use and land cover. Stratification for ground-water sampling is superimposed on the distribution of shallow aquifers. For each aquifer and surface-water basin this stratification forms the basis for the proposed sampling design used in the Upper Mississippi River Basin National Water-Quality Assessment.

Accurate Methods for Large Molecular Systems (Preprint)

DTIC Science & Technology

2009-01-06

tensor, EFP calculations are basis set dependent. The smallest recommended basis set is 6- 31++G( d , p )52 The dependence of the computational cost of...and second order perturbation theory (MP2) levels with the 6-31G( d , p ) basis set. Additional SFM tests are presented for a small set of alpha...helices using the 6-31++G( d , p ) basis set. The larger 6-311++G(3df,2p) basis set is employed for creating all EFPs used for non- bonded interactions, since

[Quality assurance in oncology: experiences of an ISO certification].

PubMed

Szentirmay, Zoltán; Cseh, Lujza; Ottó, Szabolcs; Kásler, Miklós

2002-01-01

The ISO 9001 quality assurance of the National Institute of Oncology has been achieved successfully. We give an account of the brief history and the structure of the assurance system of the Institute, the process of setting our goals, and also the experience gained from drafting ISO 9001 handbook and flowcharts. Apart from the bureaucratic nature of quality assurance, it is a good opportunity for us to investigate our everyday work, put it into orderly manner and work more reliably. Experience has shown that the introduction of a quality assurance system increases the level of patient care, the documentation helps the Institute or some of its departments, or even individuals prevent law suits, and serves as a sound basis for proposing promotion, salary increases and bonuses, or even honors.

A Novel Consensus-Based Particle Swarm Optimization-Assisted Trust-Tech Methodology for Large-Scale Global Optimization.

PubMed

Zhang, Yong-Feng; Chiang, Hsiao-Dong

2017-09-01

A novel three-stage methodology, termed the "consensus-based particle swarm optimization (PSO)-assisted Trust-Tech methodology," to find global optimal solutions for nonlinear optimization problems is presented. It is composed of Trust-Tech methods, consensus-based PSO, and local optimization methods that are integrated to compute a set of high-quality local optimal solutions that can contain the global optimal solution. The proposed methodology compares very favorably with several recently developed PSO algorithms based on a set of small-dimension benchmark optimization problems and 20 large-dimension test functions from the CEC 2010 competition. The analytical basis for the proposed methodology is also provided. Experimental results demonstrate that the proposed methodology can rapidly obtain high-quality optimal solutions that can contain the global optimal solution. The scalability of the proposed methodology is promising.

Coupled-cluster based basis sets for valence correlation calculations

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

Claudino, Daniel; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu; Gargano, Ricardo

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These newmore » sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.« less

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Visualization and Nowcasting for Aviation using online verified ensemble weather radar extrapolation.

NASA Astrophysics Data System (ADS)

Kaltenboeck, Rudolf; Kerschbaum, Markus; Hennermann, Karin; Mayer, Stefan

2013-04-01

Nowcasting of precipitation events, especially thunderstorm events or winter storms, has high impact on flight safety and efficiency for air traffic management. Future strategic planning by air traffic control will result in circumnavigation of potential hazardous areas, reduction of load around efficiency hot spots by offering alternatives, increase of handling capacity, anticipation of avoidance manoeuvres and increase of awareness before dangerous areas are entered by aircraft. To facilitate this rapid update forecasts of location, intensity, size, movement and development of local storms are necessary. Weather radar data deliver precipitation analysis of high temporal and spatial resolution close to real time by using clever scanning strategies. These data are the basis to generate rapid update forecasts in a time frame up to 2 hours and more for applications in aviation meteorological service provision, such as optimizing safety and economic impact in the context of sub-scale phenomena. On the basis of tracking radar echoes by correlation the movement vectors of successive weather radar images are calculated. For every new successive radar image a set of ensemble precipitation fields is collected by using different parameter sets like pattern match size, different time steps, filter methods and an implementation of history of tracking vectors and plausibility checks. This method considers the uncertainty in rain field displacement and different scales in time and space. By validating manually a set of case studies, the best verification method and skill score is defined and implemented into an online-verification scheme which calculates the optimized forecasts for different time steps and different areas by using different extrapolation ensemble members. To get information about the quality and reliability of the extrapolation process additional information of data quality (e.g. shielding in Alpine areas) is extrapolated and combined with an extrapolation-quality-index. Subsequently the probability and quality information of the forecast ensemble is available and flexible blending to numerical prediction model for each subarea is possible. Simultaneously with automatic processing the ensemble nowcasting product is visualized in a new innovative way which combines the intensity, probability and quality information for different subareas in one forecast image.

Evidence-Based Best Practices for Outpatient Management of Warfarin.

PubMed

Rose, Adam J; Vaiana, Mary

2018-06-01

Many best practices have been described for organizing a clinic to manage warfarin. Although these practices may have face validity, they may not be based on empirical analysis. Here, we describe our decade-long effort to apply the Structure-Process-Outcome model of quality measurement as a basis for measuring and improving outpatient warfarin management in the Veterans Health Administration. The purpose of the article is to raise awareness of this body of work with pharmacists who could potentially incorporate the findings of this work into their own practice settings. We conclude with concrete suggestions for immediate implementation in clinical settings.

Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

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

Baudin, Pablo, E-mail: baudin.pablo@gmail.com; qLEAP – Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C; Marín, José Sánchez

2014-03-14

A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model is reported. It employs a Cholesky decomposition of the two-electron integrals that significantly reduces the computational cost and the storage requirements of the method compared to standard implementations. Our algorithm also exploits a partitioning form of the CC2 equations which reduces the dimension of the problem and avoids the storage of doubles amplitudes. We present calculation of excitation energies of benzene using a hierarchy of basis sets and compare the results with conventional CC2 calculations. The reduction of the scaling is evaluated as well asmore » the effect of the Cholesky decomposition parameter on the quality of the results. The new algorithm is used to perform an extrapolation to complete basis set investigation on the spectroscopically interesting benzylallene conformers. A set of calculations on medium-sized molecules is carried out to check the dependence of the accuracy of the results on the decomposition thresholds. Moreover, CC2 singlet excitation energies of the free base porphin are also presented.« less

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

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

Yaghlane, Saida Ben; Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality.more » By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.« less

DFT benchmark study for the oxidative addition of CH 4 to Pd. Performance of various density functionals

NASA Astrophysics Data System (ADS)

de Jong, G. Theodoor; Geerke, Daan P.; Diefenbach, Axel; Matthias Bickelhaupt, F.

2005-06-01

We have evaluated the performance of 24 popular density functionals for describing the potential energy surface (PES) of the archetypal oxidative addition reaction of the methane C-H bond to the palladium atom by comparing the results with our recent ab initio [CCSD(T)] benchmark study of this reaction. The density functionals examined cover the local density approximation (LDA), the generalized gradient approximation (GGA), meta-GGAs as well as hybrid density functional theory. Relativistic effects are accounted for through the zeroth-order regular approximation (ZORA). The basis-set dependence of the density-functional-theory (DFT) results is assessed for the Becke-Lee-Yang-Parr (BLYP) functional using a hierarchical series of Slater-type orbital (STO) basis sets ranging from unpolarized double-ζ (DZ) to quadruply polarized quadruple-ζ quality (QZ4P). Stationary points on the reaction surface have been optimized using various GGA functionals, all of which yield geometries that differ only marginally. Counterpoise-corrected relative energies of stationary points are converged to within a few tenths of a kcal/mol if one uses the doubly polarized triple-ζ (TZ2P) basis set and the basis-set superposition error (BSSE) drops to 0.0 kcal/mol for our largest basis set (QZ4P). Best overall agreement with the ab initio benchmark PES is achieved by functionals of the GGA, meta-GGA, and hybrid-DFT type, with mean absolute errors of 1.3-1.4 kcal/mol and errors in activation energies ranging from +0.8 to -1.4 kcal/mol. Interestingly, the well-known BLYP functional compares very reasonably with an only slightly larger mean absolute error of 2.5 kcal/mol and an underestimation by -1.9 kcal/mol of the overall barrier (i.e., the difference in energy between the TS and the separate reactants). For comparison, with B3LYP we arrive at a mean absolute error of 3.8 kcal/mol and an overestimation of the overall barrier by 4.5 kcal/mol.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

Characteristics of good quality pharmaceutical services common to community pharmacies and dispensing general practices.

PubMed

Grey, Elisabeth; Harris, Michael; Rodham, Karen; Weiss, Marjorie C

2016-10-01

In the United Kingdom, pharmaceutical services can be delivered by both community pharmacies (CPs) and dispensing doctor practices (DPs). Both must adhere to minimum standards set out in NHS regulations; however, no common framework exists to guide quality improvement. Previous phases of this research had developed a set of characteristics indicative of good pharmaceutical service provision. To ask key stakeholders to confirm, and rank the importance of, a set of characteristics of good pharmaceutical service provision. A two-round Delphi-type survey was conducted in south-west England and was sent to participants representing three stakeholder groups: DPs, CPs and patients/lay members. Participants were asked to confirm, and rank, the importance of these characteristics as representing good quality pharmaceutical services. Thirty people were sent the first round survey; 22 participants completed both rounds. Median ratings for the 23 characteristics showed that all were seen to represent important aspects of pharmaceutical service provision. Participants' comments highlighted potential problems with the practicality of the characteristics. Characteristics relating to patient safety were deemed to be the most important and those relating to public health the least important. A set of 23 characteristics for providing good pharmaceutical services in CPs and DPs was developed and attained approval from a sample of stakeholders. With further testing and wider discussion, it is hoped that the characteristics will form the basis of a quality improvement tool for CPs and DPs. © 2016 Royal Pharmaceutical Society.

Quality audit--a review of the literature concerning delivery of continence care.

PubMed

Swaffield, J

1995-09-01

This paper outlines the role of quality audit within the framework of quality assurance, presenting the concurrent and retrospective approaches available. The literature survey provides a review of the limited audit tools available and their application to continence services and care delivery, as well as attempts to produce tools from national and local standard setting. Audit is part of a process; it can involve staff, patients and their relatives and the team of professionals providing care, as well as focusing on organizational and management levels. In an era of market delivery of services there is a need to justify why audit is important to continence advisors and managers. Effectiveness, efficiency and economics may drive the National Health Service, but quality assurance, which includes standards and audit tools, offers the means to ensure the quality of continence services and care to patients and auditing is also required in the purchaser/provider contracts for patient services. An overview and progress to date of published and other a projects in auditing continence care and service is presented. By outlining and highlighting the audit of continence service delivery and care as a basis on which to build quality assurance programmes, it is hoped that this knowledge will be shared through the setting up of a central auditing clearing project.

[Status of cardiorespiratory polysomnographic diagnosis in the sleep laboratory].

PubMed

Penzel, T

1995-03-01

The different types of sleep related breathing and cardiovascular disorders are well known and defined nowadays. Thereby it is possible to present a configuration by which a cardiorespiratory sleep laboratory is enabled to perform a complete differential diagnosis. This configuration consists of the function sleep with EEG, EOG and EMG, the function respiration with respiratory effort, respiratory flow and oxygen saturation, and the cardiovascular function with ECG and blood pressure if indicated. Continuous monitoring by videocamera and a patient call system with a technician present during the entire recording time must be assured. Recording and evaluation of all signals can be done with chart polygraphs or with computer systems if they provide a high-resolution graphic monitor. Automatic sleep analysis systems support evaluation of polysomnograms. But automatic analysis of sleep stages as well as automatic analysis of respiratory disorders needs visual counterchecking before results can be accepted. On the basis of today's knowledge recommendation for the setting of a sleep laboratory were set and new sleep labs are controlled on a voluntary basis by a commission of the German society for sleep research and sleep medicine. This first step of quality control is introduced to establish a procedure to keep quality of diagnosis and treatment on a high level in this medical specialty.

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

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Industrial pollution and the management of river water quality: a model of Kelani River, Sri Lanka.

PubMed

Gunawardena, Asha; Wijeratne, E M S; White, Ben; Hailu, Atakelty; Pandit, Ram

2017-08-19

Water quality of the Kelani River has become a critical issue in Sri Lanka due to the high cost of maintaining drinking water standards and the market and non-market costs of deteriorating river ecosystem services. By integrating a catchment model with a river model of water quality, we developed a method to estimate the effect of pollution sources on ambient water quality. Using integrated model simulations, we estimate (1) the relative contribution from point (industrial and domestic) and non-point sources (river catchment) to river water quality and (2) pollutant transfer coefficients for zones along the lower section of the river. Transfer coefficients provide the basis for policy analyses in relation to the location of new industries and the setting of priorities for industrial pollution control. They also offer valuable information to design socially optimal economic policy to manage industrialized river catchments.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2.

PubMed

Solomonik, Victor G; Smirnov, Alexander N; Navarkin, Ilya S

2016-04-14

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2

NASA Astrophysics Data System (ADS)

Solomonik, Victor G.; Smirnov, Alexander N.; Navarkin, Ilya S.

2016-04-01

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

Full-reference quality assessment of stereoscopic images by learning binocular receptive field properties.

PubMed

Shao, Feng; Li, Kemeng; Lin, Weisi; Jiang, Gangyi; Yu, Mei; Dai, Qionghai

2015-10-01

Quality assessment of 3D images encounters more challenges than its 2D counterparts. Directly applying 2D image quality metrics is not the solution. In this paper, we propose a new full-reference quality assessment for stereoscopic images by learning binocular receptive field properties to be more in line with human visual perception. To be more specific, in the training phase, we learn a multiscale dictionary from the training database, so that the latent structure of images can be represented as a set of basis vectors. In the quality estimation phase, we compute sparse feature similarity index based on the estimated sparse coefficient vectors by considering their phase difference and amplitude difference, and compute global luminance similarity index by considering luminance changes. The final quality score is obtained by incorporating binocular combination based on sparse energy and sparse complexity. Experimental results on five public 3D image quality assessment databases demonstrate that in comparison with the most related existing methods, the devised algorithm achieves high consistency with subjective assessment.

Impact assessments of water allocation on water environment of river network: Method and application

NASA Astrophysics Data System (ADS)

Wang, Qinggai; Wang, Yaping; Lu, Xuchuan; Jia, Peng; Zhang, Beibei; Li, Chen; Li, Sa; Li, Shibei

2018-02-01

Two types of water allocation scenarios were proposed for reasonably utilizing water resources and improving water quality in a two-river network in Tongzhou District. Water circulation and quality were selected as two important indexes to evaluate the two scenario. Meanwhile, one-dimensional water amount and quality model was set up on the basis of the MIKE11 model to compare the two scenarios in terms of improving water environment. The results showed that both scenarios changed the hydrodynamic conditions, and consequently the river flow reached 0.05 m/s or higher in the central part of river stream. In addition, we also found that the two plans have similar effects on water quality, with first scenario producing larger area of water class III and IV than the second scenario.

OECD Health Care Quality Indicator Project. The expert panel on primary care prevention and health promotion.

PubMed

Marshall, Martin; Klazinga, Niek; Leatherman, Sheila; Hardy, Charlie; Bergmann, Eckhard; Pisco, Luis; Mattke, Soeren; Mainz, Jan

2006-09-01

This article describes a project undertaken as part of the Organization for Economic Co-operation and Development (OECD)'s Healthcare Quality Indicator (HCQI) Project, which aimed to develop a set of quality indicators representing the domains of primary care, prevention and health promotion, and which could be used to assess the performance of primary care systems. Existing quality indicators from around the world were mapped to an organizing framework which related primary care, prevention, and health promotion. The indicators were judged against the US Institute of Medicine's assessment criteria of importance and scientific soundness, and only those which met these criteria and were likely to be feasible were included. An initial large set of indicators was reduced by the primary care expert panel using a modified Delphi process. A set of 27 indicators was produced. Six of them were related to health promotion, covering health-related behaviours that are typically targeted by health education and outreach campaigns, 13 to preventive care with a focus on prenatal care and immunizations and eight to primary clinical care mainly addressing activities related to risk reduction. The indicators selected placed a strong emphasis on the public health aspects of primary care. This project represents an important but preliminary step towards a set of measures to evaluate and compare primary care quality. Further work is required to assess the operational feasibility of the indicators and the validity of any benchmarking data drawn from international comparisons. A conceptual framework needs to be developed that comprehensively captures the complex construct of primary care as a basis for the selection of additional indicators.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

PubMed

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

Sea ice in the Baltic Sea - revisiting BASIS ice, a historical data set covering the period 1960/1961-1978/1979

NASA Astrophysics Data System (ADS)

Löptien, U.; Dietze, H.

2014-12-01

The Baltic Sea is a seasonally ice-covered, marginal sea in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961 to 1978/1979. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised in 1981 in a joint project of the Finnish Institute of Marine Research (today the Finnish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website http://www.baltic-ocean.org hosts the post-processed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science, PANGAEA (doi:10.1594/PANGAEA.832353).

The Pariser-Parr-Pople model for trans-polyenes. I. Ab initio and semiempirical study of the bond alternation in trans-butadiene

NASA Astrophysics Data System (ADS)

Förner, Wolfgang

1992-03-01

Ab initio investigations of the bond alternation in butadiene are presented. The atomic basis sets applied range from minimal to split valence plus polarization quality. With the latter one the Hartree-Fock limit for the bond alternation is reached. Correlation is considered on Møller-Plesset many-body perturbation theory of second order (MP2), linear coupled cluster doubles (L-CCD) and coupled cluster doubles (CCD) level. For the smaller basis sets it is shown that for the bond alternation π-π correlations are essential while the effects of σ-σ and σ-π correlations are, though large, nearly independent of bond alternation. On MP2 level the variation of σ-π correlation with bond alternation is surprisingly large. This is discussed as an artefact of MP2. Comparative Su-Schrieffer-Heeger (SSH) and Pariser-Parr-Pople (PPP) calculations show that these models in their usual parametrizations cannot reproduce the ab initio results.

Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)

NASA Astrophysics Data System (ADS)

Yang, Yue; Gao, Hongwei

2012-04-01

Serotonin (5-hydroxytryptamine, 5-HT) is a monoamine neurotransmitter which plays an important role in treating acute or clinical stress. The comparative performance of different density functional theory (DFT) methods at various basis sets in predicting the molecular structure and vibration spectra of serotonin was reported. The calculation results of different methods including mPW1PW91, HCTH, SVWN, PBEPBE, B3PW91 and B3LYP with various basis sets including LANL2DZ, SDD, LANL2MB, 6-31G, 6-311++G and 6-311+G* were compared with the experimental data. It is remarkable that the SVWN/6-311++G and SVWN/6-311+G* levels afford the best quality to predict the structure of serotonin. The results also indicate that PBEPBE/LANL2DZ level show better performance in the vibration spectra prediction of serotonin than other DFT methods.

Design of cognitive engine for cognitive radio based on the rough sets and radial basis function neural network

NASA Astrophysics Data System (ADS)

Yang, Yanchao; Jiang, Hong; Liu, Congbin; Lan, Zhongli

2013-03-01

Cognitive radio (CR) is an intelligent wireless communication system which can dynamically adjust the parameters to improve system performance depending on the environmental change and quality of service. The core technology for CR is the design of cognitive engine, which introduces reasoning and learning methods in the field of artificial intelligence, to achieve the perception, adaptation and learning capability. Considering the dynamical wireless environment and demands, this paper proposes a design of cognitive engine based on the rough sets (RS) and radial basis function neural network (RBF_NN). The method uses experienced knowledge and environment information processed by RS module to train the RBF_NN, and then the learning model is used to reconfigure communication parameters to allocate resources rationally and improve system performance. After training learning model, the performance is evaluated according to two benchmark functions. The simulation results demonstrate the effectiveness of the model and the proposed cognitive engine can effectively achieve the goal of learning and reconfiguration in cognitive radio.

An ab initio investigation of possible intermediates in the reaction of the hydroxyl and hydroperoxyl radicals

NASA Technical Reports Server (NTRS)

Jackels, C. F.

1985-01-01

Ab initio quantum chemical techniques are used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types are identified. Basis sets of polarized double zeta quality and large scale configuration interaction wave functions are utilized. Based on electronic energies, the covalently bonded HOOOH species is 26.4 kcal/mol more stable than the OH and HO2 radicals. Similarly, the hydrogen bonded HO---HO2 species has an electronic energy 4.7 kcal/mol below that of the component radicals, after correction is made for the basis set superposition error. The hydrogen bonded form is planar, possesses one relatively normal hydrogen bond, and has the lowest energy 3A' and 1A' states that are essentially degenerate. The 1A" and 3A" excited states produced by rotation of the unpaired OH electron into the molecular plane are very slightly bound.

Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations

NASA Astrophysics Data System (ADS)

Mok, Daniel K. W.; Dyke, John M.; Lee, Edmond P. F.

2016-12-01

The photodetachment spectrum of HHfO- was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO-, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation and zero-point energy corrections, agrees well with the experimental value of 1.70 ± 0.05 eV from a recent photodetachment study [X. Li et al., J. Chem. Phys. 136, 154306 (2012)]. For the simulation, Franck-Condon factors were computed which included allowances for anharmonicity and Duschinsky rotation. Comparisons between simulated and experimental spectra confirm the assignments of the molecular carrier and electronic states involved but suggest that the experimental vibrational structure has suffered from poor signal-to-noise ratio. An alternative assignment of the vibrational structure to that suggested in the experimental work is presented.

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

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

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set producesmore » <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.« less

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

PubMed

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

NASA Astrophysics Data System (ADS)

Papior, Nick R.; Calogero, Gaetano; Brandbyge, Mads

2018-06-01

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Evaluation of drinking quality of groundwater through multivariate techniques in urban area.

PubMed

Das, Madhumita; Kumar, A; Mohapatra, M; Muduli, S D

2010-07-01

Groundwater is a major source of drinking water in urban areas. Because of the growing threat of debasing water quality due to urbanization and development, monitoring water quality is a prerequisite to ensure its suitability for use in drinking. But analysis of a large number of properties and parameter to parameter basis evaluation of water quality is not feasible in a regular interval. Multivariate techniques could streamline the data without much loss of information to a reasonably manageable data set. In this study, using principal component analysis, 11 relevant properties of 58 water samples were grouped into three statistical factors. Discriminant analysis identified "pH influence" as the most distinguished factor and pH, Fe, and NO₃⁻ as the most discriminating variables and could be treated as water quality indicators. These were utilized to classify the sampling sites into homogeneous clusters that reflect location-wise importance of specific indicator/s for use to monitor drinking water quality in the whole study area.

Predictive analysis of beer quality by correlating sensory evaluation with higher alcohol and ester production using multivariate statistics methods.

PubMed

Dong, Jian-Jun; Li, Qing-Liang; Yin, Hua; Zhong, Cheng; Hao, Jun-Guang; Yang, Pan-Fei; Tian, Yu-Hong; Jia, Shi-Ru

2014-10-15

Sensory evaluation is regarded as a necessary procedure to ensure a reproducible quality of beer. Meanwhile, high-throughput analytical methods provide a powerful tool to analyse various flavour compounds, such as higher alcohol and ester. In this study, the relationship between flavour compounds and sensory evaluation was established by non-linear models such as partial least squares (PLS), genetic algorithm back-propagation neural network (GA-BP), support vector machine (SVM). It was shown that SVM with a Radial Basis Function (RBF) had a better performance of prediction accuracy for both calibration set (94.3%) and validation set (96.2%) than other models. Relatively lower prediction abilities were observed for GA-BP (52.1%) and PLS (31.7%). In addition, the kernel function of SVM played an essential role of model training when the prediction accuracy of SVM with polynomial kernel function was 32.9%. As a powerful multivariate statistics method, SVM holds great potential to assess beer quality. Copyright © 2014 Elsevier Ltd. All rights reserved.

A survey of Canadian medical physicists: software quality assurance of in-house software.

PubMed

Salomons, Greg J; Kelly, Diane

2015-01-05

This paper reports on a survey of medical physicists who write and use in-house written software as part of their professional work. The goal of the survey was to assess the extent of in-house software usage and the desire or need for related software quality guidelines. The survey contained eight multiple-choice questions, a ranking question, and seven free text questions. The survey was sent to medical physicists associated with cancer centers across Canada. The respondents to the survey expressed interest in having guidelines to help them in their software-related work, but also demonstrated extensive skills in the area of testing, safety, and communication. These existing skills form a basis for medical physicists to establish a set of software quality guidelines.

Imaging in anatomy: a comparison of imaging techniques in embalmed human cadavers

PubMed Central

2013-01-01

Background A large variety of imaging techniques is an integral part of modern medicine. Introducing radiological imaging techniques into the dissection course serves as a basis for improved learning of anatomy and multidisciplinary learning in pre-clinical medical education. Methods Four different imaging techniques (ultrasound, radiography, computed tomography, and magnetic resonance imaging) were performed in embalmed human body donors to analyse possibilities and limitations of the respective techniques in this peculiar setting. Results The quality of ultrasound and radiography images was poor, images of computed tomography and magnetic resonance imaging were of good quality. Conclusion Computed tomography and magnetic resonance imaging have a superior image quality in comparison to ultrasound and radiography and offer suitable methods for imaging embalmed human cadavers as a valuable addition to the dissection course. PMID:24156510

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Characterizations of a quality certified athletic trainer.

PubMed

Raab, Scot; Wolfe, Brent D; Gould, Trenton E; Piland, Scott G

2011-01-01

Didactic proficiency does not ensure clinical aptitude. Quality athletic health care requires clinical knowledge and affective traits. To develop a grounded theory explaining the constructs of a quality certified athletic trainer (AT). Delphi study. Interviews in conference rooms or business offices and by telephone. Thirteen ATs (men = 8, women = 5) stratified across the largest employment settings (high school, college, clinical) in the 4 largest districts of the National Athletic Trainers? Association (2, 3, 4, 9). Open-ended interview questions were audio recorded, transcribed, and reviewed before condensing. Two member checks ensured trustworthiness. Open coding reduced text to descriptive adjectives. We grouped adjectives into 5 constructs (care, communication, commitment, integrity, knowledge) and grouped these constructs into 2 higher-order constructs (affective traits, effective traits). According to participants, ATs who demonstrate the ability to care, show commitment and integrity, value professional knowledge, and communicate effectively with others can be identified as quality ATs. These abilities facilitate the creation of positive relationships. These relationships allow the quality AT to interact with patients and other health care professionals on a knowledgeable basis that ultimately improves health care delivery. Our resulting theory supported the examination of characteristics not traditionally assessed in an athletic training education program. If researchers can show that these characteristics develop ATs into quality ATs (eg, those who work better with others, relate meaningfully with patients, and improve the standard of health care), they must be cultivated in the educational setting.

Characterizing urban areas with good sound quality: development of a research protocol.

PubMed

van Kempen, Elise; Devilee, Jeroen; Swart, Wim; van Kamp, Irene

2014-01-01

Due to rapid urbanization, the spatial variation between wanted and unwanted sounds will decrease or even disappear. Consequently, the characteristics of (urban) areas where people can temporarily withdraw themselves from urban stressors such as noise may change or become increasingly scarce. Hardly any research has been carried out into the positive health effects of spending time in areas with a good sound quality. One of the problems is that an overview of what aspects determines good sound quality in urban areas and how these are interrelated is lacking. This paper reviews the literature pertaining to the sound quality of urban areas. Aim is to summarize what is known about the influence of social, spatial, and physical aspects other than sounds, on peoples' perception of urban sound qualities. Literature from both conventional sound research and from the so-called soundscape field, published between 2000 and the beginning of 2013 in English or Dutch, was evaluated. Although a general set of validated indicators that can be directly applied, is not available yet, a set of indicators was derived from the literature. These form the basis of a study protocol that will be applied in "Towards a Sustainable acoustic Environment", a project that aims to describe sound qualities at a low-scale level. Key-elements of this study protocol, including a questionnaire and the systematic audit of neighborhoods, were presented in this paper.

Team communication during patient handover from the operating room: more than facts and figures.

PubMed

Manser, Tanja; Foster, Simon; Flin, Rhona; Patey, Rona

2013-02-01

This study was aimed at examining team communication during postoperative handover and its relationship to clinicians' self-ratings of handover quality. Adverse events can often be traced back to inadequate communication during patient handover. Research and improvement efforts have mostly focused on the information transfer function of patient handover. However, the specific mechanisms between handover communication processes among teams of transferring and receiving clinicians and handover quality are poorly understood. We conducted a prospective, cross-sectional observation study using a taxonomy for handover behaviors developed on the basis of established approaches for analyzing teamwork in health care. Immediately after the observation, transferring and receiving clinicians rated the quality of the handover using a structured tool for handover quality assessment. Handover communication during 117 handovers in three postoperative settings and its relationship to clinicians' self-ratings of handover quality were analyzed with the use of correlation analyses and analyses of variance. We identified significantly different patterns of handover communication between clinical settings and across handover roles. Assessments provided during handover were related to higher ratings of handover quality overall and to all four dimensions of handover quality identified in this study. If assessment was lacking, we observed compensatory information seeking by the receiving team. Handover quality is more than the correct, complete transmission of patient information. Assessments, including predictions or anticipated problems, are critical to the quality of postoperative handover. The identification of communication behaviors related to high-quality handovers is necessary to effectively support the design and evaluation of handover improvement efforts.

Developing a data dictionary for the irish nursing minimum dataset.

PubMed

Henry, Pamela; Mac Neela, Pádraig; Clinton, Gerard; Scott, Anne; Treacy, Pearl; Butler, Michelle; Hyde, Abbey; Morris, Roisin; Irving, Kate; Byrne, Anne

2006-01-01

One of the challenges in health care in Ireland is the relatively slow acceptance of standardised clinical information systems. Yet the national Irish health reform programme indicates that an Electronic Health Care Record (EHCR) will be implemented on a phased basis. [3-5]. While nursing has a key role in ensuring the quality and comparability of health information, the so- called 'invisibility' of some nursing activities makes this a challenging aim to achieve [3-5]. Any integrated health care system requires the adoption of uniform standards for electronic data exchange [1-2]. One of the pre-requisites for uniform standards is the composition of a data dictionary. Inadequate definition of data elements in a particular dataset hinders the development of an integrated data depository or electronic health care record (EHCR). This paper outlines how work on the data dictionary for the Irish Nursing Minimum Dataset (INMDS) has addressed this issue. Data set elements were devised on the basis of a large scale empirical research programme. ISO 18104, the reference terminology for nursing [6], was used to cross-map the data set elements with semantic domains, categories and links and data set items were dissected.

Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

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

Fedorov, Dmitry A.; Varganov, Sergey A., E-mail: svarganov@unr.edu; Derevianko, Andrei

2014-05-14

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtainingmore » the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.« less

Application of WRF/Chem over the Continental U.S. under the AQMEII Phase II: Part 2. Evaluation of 2010 Application and Responses of Air Quality and Meteorology-Chemistry Interactions to Changes in Emissions and Meteorology from 2006 to 2010

EPA Science Inventory

The Weather Research and Forecasting model with Chemistry (WRF/Chem) simulation with the 2005 Carbon Bond (CB05) gas-phase mechanism coupled to the Modal for Aerosol Dynamics for Europe (MADE) and the Volatility Basis Set (VBS) approach for secondary organic aerosol (SOA) (MADE/V...

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

PubMed

Dixit, Anant; Claudot, Julien; Lebègue, Sébastien; Rocca, Dario

2017-06-07

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Additionally, results are converged without relying on complete basis set extrapolation techniques; this is achieved by using the eigenvectors of the static polarizability as an auxiliary basis set to compactly and accurately represent the response functions involved in the MP2 equations. Summations over the large number of virtual states are avoided by using a formalism inspired by density functional perturbation theory, and the Lanczos algorithm is used to include dynamical effects. To demonstrate this method, applications to three weakly interacting dimers are presented.

Hydrogeochemical characterization and Natural Background Levels in urbanized areas: Milan Metropolitan area (Northern Italy)

NASA Astrophysics Data System (ADS)

De Caro, Mattia; Crosta, Giovanni B.; Frattini, Paolo

2017-04-01

Although aquifers in densely populated and industrialized areas are extremely valuable and sensitive to contamination, an estimate of the groundwater quality status relative to baseline conditions is lacking for many of them. This paper provides a hydrogeochemical characterization of the groundwater in the Milan metropolitan area, one of the most densely populated areas in Europe. First, a conceptual model of the study area based on the analysis of the spatial distribution of natural chemical species and indicator contaminants is presented. The hydrochemical facies of the study area depend on the lithology of catchments drained by the main contributing rivers and on the aquifer settings. The anthropogenic influence on the groundwater quality of superficial aquifers is studied by means of probability plots, concentration versus depth plots and spatial-temporal plots for nitrate, sulfate and chloride. These allow differentiation of contaminated superficial aquifers from deep confined aquifers with baseline water quality. Natural Background Levels (NBL) of selected species (Cl, Na, NH4, SO4, NO3, As, Fe, Mn and Zn) are estimated by means of the pre-selection (PS) and the component separation (CS) statistical approaches. The NBLs depend on hydrogeological settings of the study area; sodium, chloride, sulfate and zinc NBL values never exceed the environmental water quality standards. NBL values of ammonium, iron, arsenic and manganese exceed the environmental water quality standards in the anaerobic portion of the aquifers. On the basis of observations, a set of criteria and precautions are suggested for adoption with both PS and CS methods in the aquifer characterization of highly urbanized areas.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

[Evaluation of social medicine expert assessment].

PubMed

Piechowiak, H

1989-10-01

There are only few scientific publications in literature on medical expertising in social medicine. Although this deficit may be explained by several facts, it cannot be justified. Evaluation is a systematic set of data collection and analysis activities undertaken to place social practice on a more rational basis, i.e. greater efficiency and justice. These aims also hold good for social medicine. Evaluation, however, is only the first step within a broader research programme for quality control and quality improvement efforts, which can be successfully performed only in cooperation with the social insurance institutions. Within their medical services these institutions should provide the organisational prerequisites to enable qualified scientific research in practical social medicine.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

PubMed

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results insignificantly for iron(II) porphyrin coordinated with imidazole. Poor performance of a "locally dense" basis set with a large number of basis functions on the Fe center was observed in calculation of quintet-triplet gaps. Our results lead to a series of suggestions for density functional theory calculations of quintet-triplet energy gaps in ferrohemes with a single axial imidazole; these suggestions are potentially applicable for other transition-metal complexes.

Generation and use of observational data patterns in the evaluation of data quality for AmeriFlux and FLUXNET

NASA Astrophysics Data System (ADS)

Pastorello, G.; Agarwal, D.; Poindexter, C.; Papale, D.; Trotta, C.; Ribeca, A.; Canfora, E.; Faybishenko, B.; Gunter, D.; Chu, H.

2015-12-01

The fluxes-measuring sites that are part of AmeriFlux are operated and maintained in a fairly independent fashion, both in terms of scientific goals and operational practices. This is also the case for most sites from other networks in FLUXNET. This independence leads to a degree of heterogeneity in the data sets collected at the sites, which is also reflected in data quality levels. The generation of derived data products and data synthesis efforts, two of the main goals of these networks, are directly affected by the heterogeneity in data quality. In a collaborative effort between AmeriFlux and ICOS, a series of quality checks are being conducted for the data sets before any network-level data processing and product generation take place. From these checks, a set of common data issues were identified, and are being cataloged and classified into data quality patterns. These patterns are now being used as a basis for implementing automation for certain data quality checks, speeding up the process of applying the checks and evaluating the data. Currently, most data checks are performed individually in each data set, requiring visual inspection and inputs from a data curator. This manual process makes it difficult to scale the quality checks, creating a bottleneck for the data processing. One goal of the automated checks is to free up time of data curators so they can focus on new or less common issues. As new issues are identified, they can also be cataloged and classified, extending the coverage of existing patterns or potentially generating new patterns, helping both improve existing automated checks and create new ones. This approach is helping make data quality evaluation faster, more systematic, and reproducible. Furthermore, these patterns are also helping with documenting common causes and solutions for data problems. This can help tower teams with diagnosing problems in data collection and processing, and also in correcting historical data sets. In this presentation, using AmeriFlux fluxes and micrometeorological data, we discuss our approach to creating observational data patterns, and how we are using them to implement new automated checks. We also detail examples of these observational data patterns, illustrating how they are being used.

Quality of implementation: developing measures crucial to understanding the diffusion of preventive interventions.

PubMed

Dusenbury, Linda; Brannigan, Rosalind; Hansen, William B; Walsh, John; Falco, Mathea

2005-06-01

As prevention programs become disseminated, the most serious threat to effectiveness is maintaining the quality of implementation intended by the developers. This paper proposes a methodology for measuring quality of implementation in school settings and presents data from a pilot study designed to test several of the proposed components. These methods included assessments of adherence, quality of process, the positive or negative valence of adaptations, teachers' attitudes and teachers' understanding of program content. This study was conducted with 11 teachers who had varying degrees of experience who taught Life Skills Training. Observation and interview data were collected during visits to schools. Results suggest that quality of implementation can be measured through observation and interview. Teachers varied in adherence and quality of program delivery. All teachers made adaptations to the program. Experienced teachers were more likely to adhere to the curriculum, deliver it in a way that was more interactive and engaging to students, communicate the goals and objectives better, and make positive adaptations. The field can use these findings as the basis for exploring strategies for measuring and improving quality of implementation.

Sea ice in the Baltic Sea - revisiting BASIS ice, a~historical data set covering the period 1960/1961-1978/1979

NASA Astrophysics Data System (ADS)

Löptien, U.; Dietze, H.

2014-06-01

The Baltic Sea is a seasonally ice-covered, marginal sea, situated in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised 1981 in a joint project of the Finnish Institute of Marine Research (today Finish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website www.baltic-ocean.org hosts the post-prossed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science PANGEA (doi:10.1594/PANGEA.832353).

Functional requirements regarding medical registries--preliminary results.

PubMed

Oberbichler, Stefan; Hörbst, Alexander

2013-01-01

The term medical registry is used to reference tools and processes to support clinical or epidemiologic research or provide a data basis for decisions regarding health care policies. In spite of this wide range of applications the term registry and the functional requirements which a registry should support are not clearly defined. This work presents preliminary results of a literature review to discover functional requirements which form a registry. To extract these requirements a set of peer reviewed articles was collected. These set of articles was screened by using methods from qualitative research. Up to now most discovered functional requirements focus on data quality (e. g. prevent transcription error by conducting automatic domain checks).

The Cost of Quality--Its Application to Libraries.

ERIC Educational Resources Information Center

Franklin, Brinley

1994-01-01

Examines the conceptual basis for the cost of quality and its application to libraries. The framework for analysis of this conceptual basis includes definitions of the cost of quality; a brief historical review of the cost of quality; and the application of quality cost to libraries, including an explanation of how quality costs respond to quality…

Localized basis sets for unbound electrons in nanoelectronics.

PubMed

Soriano, D; Jacob, D; Palacios, J J

2008-02-21

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of Gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.

A potential-energy surface study of the 2A1 and low-lying dissociative states of the methoxy radical

NASA Technical Reports Server (NTRS)

Jackels, C. F.

1985-01-01

Accurate, ab initio quantum chemical techniques are applied in the present study of low lying bound and dissociative states of the methoxy radical at C3nu conformations, using a double zeta quality basis set that is augmented with polarization and diffuse functions. Excitation energy estimates are obtained for vertical excitation, vertical deexcitation, and system origin. The rate of methoxy photolysis is estimated to be too small to warrant its inclusion in atmospheric models.

Word Criticality Analysis MOS: 17B. Skill Levels 1 & 2.

DTIC Science & Technology

1981-09-01

DPFO Curl -___ .... F ...... COPIES ATOP .o’,. 109.1 ,.,,,o .4i,1,.~ .. d.,--. - , selll efle *,5,ed. !* DISCLAIMER NOTICE THIS DOCUMENT IS BEST QUALITY...Manual (SM). These critical words were selected by subject matter/job experts knowledgeable in their MOS. The vocabulary set used as the basis for critical...following 5 point rating scale was used by a team of up to 3 subject matter experts fzum Army MOS proponent schools to rate each word selected as having

A survey of Canadian medical physicists: software quality assurance of in‐house software

PubMed Central

Kelly, Diane

2015-01-01

This paper reports on a survey of medical physicists who write and use in‐house written software as part of their professional work. The goal of the survey was to assess the extent of in‐house software usage and the desire or need for related software quality guidelines. The survey contained eight multiple‐choice questions, a ranking question, and seven free text questions. The survey was sent to medical physicists associated with cancer centers across Canada. The respondents to the survey expressed interest in having guidelines to help them in their software‐related work, but also demonstrated extensive skills in the area of testing, safety, and communication. These existing skills form a basis for medical physicists to establish a set of software quality guidelines. PACS number: 87.55.Qr PMID:25679168

A preliminary assessment of the spatial sources of contemporary suspended sediment in the Ohio River basin, United States, using water quality data from the NASQAN programme in a source tracing procedure

USGS Publications Warehouse

Zhang, Y.-S.; Collins, A.L.; Horowitz, A.J.

2012-01-01

Reliable information on catchment scale suspended sediment sources is required to inform the design of management strategies for helping abate the numerous environmental issues associated with enhanced sediment mobilization and off-site loadings. Since sediment fingerprinting techniques avoid many of the logistical constraints associated with using more traditional indirect measurement methods at catchment scale, such approaches have been increasingly reported in the international literature and typically use data sets collected specifically for sediment source apportionment purposes. There remains scope for investigating the potential for using geochemical data sets assembled by routine monitoring programmes to fingerprint sediment provenance. In the United States, routine water quality samples are collected as part of the US Geological Survey's revised National Stream Quality Accounting Network programme. Accordingly, the geochemistry data generated from these samples over a 10-year period (1996-2006) were used as the basis for a fingerprinting exercise to assess the key tributary sub-catchment spatial sources of contemporary suspended sediment transported by the Ohio River. Uncertainty associated with the spatial source estimates was quantified using a Monte Carlo approach in conjunction with mass balance modelling. Relative frequency weighted means were used as an alternative way of summarizing the spatial source contributions, thereby avoiding the need to use confidence limits. The results should be interpreted in the context of the routine, but infrequent nature, of the suspended sediment samples used to assemble geochemistry as a basis for the sourcing exercise. Nonetheless, the study demonstrates how routine monitoring samples can be used to provide some preliminary information on sediment provenance in large drainage basins. ?? 2011 John Wiley & Sons, Ltd.

Evaluation of available data sources to prioritize parishes for arsenic monitoring and outreach related to private well drinking water.

PubMed

Katner, Adrienne; Lackovic, Michelle; Streva, Kate; Paul, Vanessa; Trachtman, William Clay

2015-01-01

The objective of this assessment was to identify and evaluate data sets for use in the surveillance of arsenic hazards and private well drinking water use in Louisiana. Features, strengths, and limitations of the data sets are described, and prioritization criteria are applied to identify areas in need of further monitoring or outreach. Recent efforts have been made by the Environmental Public Health Tracking Network to evaluate the quality of private well water data for the purpose of supporting state and national surveillance activities. Like most states, Louisiana does not collect or mandate reporting of private well water quality data. Therefore, responding to public concerns about private well water quality requires an identification and evaluation of existing data. Data evaluated include measures of arsenic in groundwater and soil, private well water use, and biomonitoring results. The Environmental Protection Agency's Safe Drinking Water Information System and the US Geological Survey's Water Use data set were the most informative, nationally available data sets for conducting private well water arsenic surveillance. Three priority parishes were identified on the basis of a selection criteria, although all parishes require more private well sampling data. While the data reviewed enabled preliminary identification of parishes in need of monitoring and outreach, data limitations (particularly, a lack of statewide well water quality data) prevent a comprehensive evaluation of well water arsenic hazards and private well water use. A large number of unregistered wells further impede risk determination. Reliance on existing data sources is necessary, but development of metadata documentation is essential to prevent data misinterpretation. Increased outreach and policies to promote or mandate private well testing and reporting are needed to enable a comprehensive private well water tracking system.

A network-based method to evaluate quality of reproducibility of differential expression in cancer genomics studies

PubMed Central

Geng, Haijiang; Li, Zhihui; Li, Jiabing; Lu, Tao; Yan, Fangrong

2015-01-01

BACKGROUND Personalized cancer treatments depend on the determination of a patient's genetic status according to known genetic profiles for which targeted treatments exist. Such genetic profiles must be scientifically validated before they is applied to general patient population. Reproducibility of findings that support such genetic profiles is a fundamental challenge in validation studies. The percentage of overlapping genes (POG) criterion and derivative methods produce unstable and misleading results. Furthermore, in a complex disease, comparisons between different tumor subtypes can produce high POG scores that do not capture the consistencies in the functions. RESULTS We focused on the quality rather than the quantity of the overlapping genes. We defined the rank value of each gene according to importance or quality by PageRank on basis of a particular topological structure. Then, we used the p-value of the rank-sum of the overlapping genes (PRSOG) to evaluate the quality of reproducibility. Though the POG scores were low in different studies of the same disease, the PRSOG was statistically significant, which suggests that sets of differentially expressed genes might be highly reproducible. CONCLUSIONS Evaluations of eight datasets from breast cancer, lung cancer and four other disorders indicate that quality-based PRSOG method performs better than a quantity-based method. Our analysis of the components of the sets of overlapping genes supports the utility of the PRSOG method. PMID:26556852

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

PubMed

Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

2004-09-22

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

Laryngoscope illuminance in a tertiary children's hospital: implications for quality laryngoscopy.

PubMed

Volsky, Peter G; Murphy, Michael K; Darrow, David H

2014-07-01

Laryngoscopes are used by otolaryngologists in a variety of hospital emergency and critical care settings. However, only rarely have quality-related aspects of laryngoscope function and application been studied. To compare the illuminance of laryngoscopes commonly used in a hospital setting to established standards and to assess the potential effects of maintenance practices on laryngoscope illuminance. Observational study of laryngoscope light output and cross-sectional survey of individuals charged with laryngoscope maintenance in a tertiary care children's hospital. Illuminance was chosen as the unit of measurement (lux). Laryngoscopes in the operating room, emergency department, and pediatric intensive care unit were tested according to a standard technique. Illuminance standards for laryngoscopes, published by the International Organization for Standardization (ISO) (500 lux) and in the medical literature (867 lux) were used as benchmarks. Mean laryngoscope illuminance by type of laryngoscope and light source and percentage of laryngoscopes with illuminance below established standards as well as nonfunctioning units. Maintenance practices were evaluated as a secondary outcome. A total of 319 laryngoscopes were tested; 283 were incandescent bulb units used by anesthesiologists, emergency physicians, and intensivists and 36 were xenon light units used by otolaryngologists. Mean (SD) illuminance was 1330 (1160) lux in the incandescent group and 16,600 (13,000) lux in the xenon group (P < .001). Substandard illuminance was observed only in the incandescent group, in 29% to 43% of laryngoscopes; 5% of the incandescent group did not turn on at all. Maintenance of laryngoscopes was performed on a reactive rather than a preventive basis. At our facility, approximately one-third of incandescent laryngoscopes exhibited substandard light output. On the basis of these findings, our hospital has converted all of its incandescent laryngoscopes to light-emitting diode (LED) devices. Such changes, as well as the institution of a quality-control program including scheduled laryngoscope inspection and battery and bulb replacement for incandescent laryngoscopes, may reduce adverse events associated with poor-quality direct laryngoscopy.

Dopaminergic basis for deficits in working memory but not attentional set-shifting in Parkinson's disease.

PubMed

Lewis, Simon J G; Slabosz, Aleksandra; Robbins, Trevor W; Barker, Roger A; Owen, Adrian M

2005-01-01

Although Parkinson's disease is a common neurodegenerative disorder characterised by its motoric symptoms, there is an increasing recognition of accompanying impairments in cognition that have a profound impact on the quality of life of these patients. These deficits predominantly affect executive function and impairments of working memory have been frequently reported. However, the underlying neurochemical and pathological basis for these deficits are not well understood. In this study, 20 patients were tested 'on' and 'off' levodopa (L-dopa) medication on a task that allowed different aspects of working memory function such as maintenance, retrieval and manipulation to be tested within the same general paradigm as well as on an unrelated test of attentional set-shifting, which is known to be sensitive to deficits in early Parkinson's disease. Compared to healthy volunteers, PD patients were impaired at manipulation more than maintenance or retrieval of information within working memory. The patients were also impaired at the attentional set-shifting task. However, whereas L-dopa ameliorated the working memory deficit in manipulation (improving both accuracy and cognitive response time), it had no effect on the attentional set-shifting impairment. These results confirm that working memory deficits in PD are both psychologically specific and related to dopamine depletion. It is anticipated that greater understanding of these mechanisms will lead to future therapeutic improvements.

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H₂O) m, m=2-6, 8, 11, 16 and 17

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

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-06-21

We report MP2 and CCSD(T) binding energies with basis sets up to pentuple zeta quality for the m = 2-6, 8 clusters. Or best CCSD(T)/CBS estimates are -4.99 kcal/mol (dimer), -15.77 kcal/mol (trimer), -27.39 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D 2d octamer) and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (dimer) and BSSE-corrected (dimer CP e) binding energies recovered with respectmore » to the CBS limit falls into a narrow range for each basis set for all clusters and in addition this range was found to decrease upon increasing the basis set. Relatively accurate estimates (within < 0.5%) of the CBS limits can be obtained when using the “ 2/3, 1/3” (for the AVDZ set) or the “½ , ½” (for the AVTZ, AVQZ and AV5Z sets) mixing ratio between dimer e and dimer CPe. Based on those findings we propose an accurate and efficient computational protocol that can be used to estimate accurate binding energies of clusters at the MP2 (for up to 100 molecules) and CCSD(T) (for up to 30 molecules) levels of theory. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi program national laboratory operated for DOE by Battelle. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. AC02-05CH11231.« less

Vital signs for vital people: an exploratory study into the role of the Healthcare Assistant in recognising, recording and responding to the acutely ill patient in the general ward setting.

PubMed

James, Jayne; Butler-Williams, Carole; Hunt, Julian; Cox, Helen

2010-07-01

To examine the contribution of the Healthcare Assistant (HCA) as the recogniser, responder and recorder of acutely ill patients within the general ward setting. Concerns have been highlighted regarding the recognition and management of the acutely ill patient within the general ward setting. The contribution of the HCA role to this process has been given limited attention. A postal survey of HCAs was piloted and conducted within two district general hospitals. Open and closed questions were used. Results suggest that on a regular basis HCAs are caring for acutely ill patients. Contextual issues and inaccuracies in some aspects of patient assessment were highlighted. It would appear normal communication channels and hierarchies were bypassed when patients' safety was of concern. Educational needs were identified including scenario-based learning and the importance of ensuring mandatory training is current. HCAs play a significant role in the detection and monitoring of acutely ill patients. Acknowledgement is needed of the contextual factors in the general ward setting which may influence the quality of this process. The educational needs identified by this study can assist managers to improve clinical supervision and educational input in order to improve the quality of care for acutely ill patients.

Accurate ab initio quartic force fields for the ions HCO(+) and HOC(+)

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Taylor, Peter R.; Lee, Timothy J.

1993-01-01

The quartic force fields of HCO(+) and HOC(+) have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 A, and increases the corresponding harmonic frequency by 10-20/cm, leaving bond distances about 0.003 A too long and triple bond stretching frequencies about 5/cm too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC(+) lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO(+); the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.

Multiple payers, commonality and free-riding in health care: Medicare and private payers.

PubMed

Glazer, Jacob; McGuire, Thomas G

2002-11-01

Managed health care plans and providers in the US and elsewhere sell their services to multiple payers. For example, the three largest groups of purchasers from health plans in the US are employers, Medicaid plans, and Medicare, with the first two accounting for over 90% of the total enrollees. In the case of hospitals, Medicare is the largest buyer, but it alone only accounts for 40% of the total payments. While payers have different objectives and use different contracting practices, the plans and providers set some elements of the quality in common for all payers. In this paper, we study the interactions between a public payer, modeled on Medicare, which sets a price and takes any willing provider, a private payer, which limits providers and pays a price on the basis of quality, and a provider/plan, in the presence of shared elements of quality. The provider compromises in response to divergent incentives from payers. The private sector dilutes Medicare payment initiatives, and may, under some circumstances, repair Medicare payment policy mistakes. If Medicare behaves strategically in the presence of private payers, it can free-ride on the private payer and set its prices too low. Our paper has many testable implications, including a new hypothesis for why Medicare has failed to gain acceptance of health plans in the US.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

NASA Technical Reports Server (NTRS)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

42 CFR 476.72 - Review of the quality of care of risk-basis health maintenance organizations and competitive...

Code of Federal Regulations, 2012 CFR

2012-10-01

... 42 Public Health 4 2012-10-01 2012-10-01 false Review of the quality of care of risk-basis health... MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) QUALITY IMPROVEMENT ORGANIZATIONS UTILIZATION AND QUALITY CONTROL REVIEW Review Responsibilities of Utilization and Quality Control...

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

NASA Astrophysics Data System (ADS)

Crusius, Johann-Philipp; Hellmann, Robert; Castro-Palacio, Juan Carlos; Vesovic, Velisa

2018-06-01

A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO2—N2 cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO2—N2 mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.

Using scientific evidence to improve information practice.

PubMed

Bradley, J; Marshall, J G

1995-09-01

The recent policy statement of the Medical Library Association (MLA) takes the position that scientific evidence is the basis for improving the quality of library and information sciences now and in the future. Research activity is seen as the foundation of an evolving knowledge base for the profession--a knowledge base that will set health sciences librarians apart from others in an increasingly competitive world of information service providers. The statement represents the culmination of many years of activity by association members, during which the role of research in health information practice has been debated. Over a similar time period, the quality movement, with its increasing demand for the collection and use of data, has been growing. Developments such as total quality management (TQM) and continuous quality improvement (CQI) reinforce the centrality of research with its increasing demand for the collection and use of data, has been growing. Developments such as total quality management (TQM) and continuous quality improvement (CQI) reinforce the centrality of research and its relationship to efficient and effective information practice as envisioned in the MLA policy statement.

Production of a water quality map of Saginaw Bay by computer processing of LANDSAT-2 data

NASA Technical Reports Server (NTRS)

Mckeon, J. B.; Rogers, R. H.; Smith, V. E.

1977-01-01

Surface truth and LANDSAT measurements collected July 31, 1975, for Saginaw Bay were used to demonstrate a technique for producing a color coded water quality map. On this map, color was used as a code to quantify five discrete ranges in the following water quality parameters: (1) temperature, (2) Secchi depth, (3) chloride, (4) conductivity, (5) total Kjeldahl nitrogen, (6) total phosphorous, (7)chlorophyll a, (8) total solids and (9) suspended solids. The LANDSAT and water quality relationship was established through the use of a set of linear regression equations where the water quality parameters are the dependent variables and LANDSAT measurements are the independent variables. Although the procedure is scene and surface truth dependent, it provides both a basis for extrapolating water quality parameters from point samples to unsampled areas and a synoptic view of water mass boundaries over the 3000 sq. km bay area made from one day's ship data that is superior, in many ways, to the traditional machine contoured maps made from three day's ship data.

[Bacteriological quality of air in a ward for sterile pharmaceutical preparations].

PubMed

Caorsi P, Beatriz; Sakurada Z, Andrea; Ulloa F, M Teresa; Pezzani V, Marcela; Latorre O, Paz

2011-02-01

An extremely clean area is required for preparation of sterile pharmaceutical compounds, in compliance with international standards, to minimize the probability of microbial contamination. To evaluate the bacteriological quality of the air in the Sterile Pharmaceutical Preparation Unit of the University of Chile's Clinical Hospital and to set up alerts and action levels of bacterial growth. We studied eight representative sites of our Unit on a daily basis from January to February 2005 and twice a week from June 2005 to February 2006. We collected 839 samples of air by impact in the Petri dish. 474 (56.5%) samples were positive; 17 (3.5%) of them had an inappropriate bacterial growth (2% of total samples). The samples from sites 1 and 2 (big and small biosafety cabinets) were negative. The countertop and transfer area occasionally exceeded the bacterial growth limits. The most frequently isolated bacteria were coagulase-negative staphylococci, Micrococcus spp and Corynebacterium spp, from skin microbiota, and Bacillus spp, an environmental bacteria. From a microbiological perspective, the air quality in our sterile preparation unit complied with international standards. Setting institutional alerts and action levels and appropriately identifying bacteria in sensitive areas permits quantification of the microbial load and application of preventive measures.

Estimation of distributional parameters for censored trace level water quality data: 2. Verification and applications

USGS Publications Warehouse

Helsel, Dennis R.; Gilliom, Robert J.

1986-01-01

Estimates of distributional parameters (mean, standard deviation, median, interquartile range) are often desired for data sets containing censored observations. Eight methods for estimating these parameters have been evaluated by R. J. Gilliom and D. R. Helsel (this issue) using Monte Carlo simulations. To verify those findings, the same methods are now applied to actual water quality data. The best method (lowest root-mean-squared error (rmse)) over all parameters, sample sizes, and censoring levels is log probability regression (LR), the method found best in the Monte Carlo simulations. Best methods for estimating moment or percentile parameters separately are also identical to the simulations. Reliability of these estimates can be expressed as confidence intervals using rmse and bias values taken from the simulation results. Finally, a new simulation study shows that best methods for estimating uncensored sample statistics from censored data sets are identical to those for estimating population parameters. Thus this study and the companion study by Gilliom and Helsel form the basis for making the best possible estimates of either population parameters or sample statistics from censored water quality data, and for assessments of their reliability.

[Quality assurance in interventional cardiology].

PubMed

Gülker, H

2009-10-01

Quality assurance in clinical studies aiming at approval of pharmaceutical products is submitted to strict rules, controls and auditing regulations. Comparative instruments to ensure quality in diagnostic and therapeutic procedures are not available in interventional cardiology, likewise in other fields of cardiovascular medicine. Quality assurance simply consists of "quality registers" with basic data not externally controlled. Based on the experiences of clinical studies and their long history of standardization it is assumed that these data may be severely flawed thus being inappropriate to set standards for diagnostic and therapeutic strategies. The precondition for quality assurance are quality data. In invasive coronary angiography and intervention medical indications, the decision making process interventional versus surgical revascularization, technical performance and after - care are essential aspects affecting quality of diagnostics and therapy. Quality data are externally controlled data. To collect quality data an appropriate infrastructure is a necessary precondition which is not existent. For an appropriate infrastructure investments have to be done both to build up as well as to sustain the necessary preconditions. As long as there are no infrastructure and no investments there will be no "quality data". There exist simply registers of data which are not proved to be a basis for significant assurance and enhancement in quality in interventional coronary cardiology. Georg Thieme Verlag KG Stuttgart, New York.

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

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

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

Training models of anatomic shape variability

PubMed Central

Merck, Derek; Tracton, Gregg; Saboo, Rohit; Levy, Joshua; Chaney, Edward; Pizer, Stephen; Joshi, Sarang

2008-01-01

Learning probability distributions of the shape of anatomic structures requires fitting shape representations to human expert segmentations from training sets of medical images. The quality of statistical segmentation and registration methods is directly related to the quality of this initial shape fitting, yet the subject is largely overlooked or described in an ad hoc way. This article presents a set of general principles to guide such training. Our novel method is to jointly estimate both the best geometric model for any given image and the shape distribution for the entire population of training images by iteratively relaxing purely geometric constraints in favor of the converging shape probabilities as the fitted objects converge to their target segmentations. The geometric constraints are carefully crafted both to obtain legal, nonself-interpenetrating shapes and to impose the model-to-model correspondences required for useful statistical analysis. The paper closes with example applications of the method to synthetic and real patient CT image sets, including same patient male pelvis and head and neck images, and cross patient kidney and brain images. Finally, we outline how this shape training serves as the basis for our approach to IGRT∕ART. PMID:18777919

Development of a conceptual framework of health-related quality of life in pressure ulcers: a patient-focused approach.

PubMed

Gorecki, Claudia; Lamping, Donna L; Brown, Julia M; Madill, Anna; Firth, Jill; Nixon, Jane

2010-12-01

Evaluating outcomes such as health-related quality of life is particularly important and relevant in skin conditions such as pressure ulcers where the condition and associated interventions pose substantial burden to patients. Measures to evaluate such outcomes need to be developed by utilising patient-perspective to ensure that content and conceptualisation is relevant to patients. Our aim was to develop a conceptual framework of health-related quality of life in pressure ulcers, based on patients' views about the impact of pressure ulcers and interventions on health-related quality of life to inform the development of a new patient-reported outcome measure. SETTING, PARTICIPANTS AND METHODS: We developed a working conceptual framework based on a previous review of the literature, then used semi-structured qualitative interviews with 30 adults with pressure ulcers (22-94 years) purposively sampled from hospital, community and rehabilitation care settings in England and Northern Ireland to obtain patients' views, and thematic content analysis and review by a multidisciplinary expert group to develop the final conceptual framework. Our conceptual model includes four health-related quality of life domains (symptoms, physical functioning, psychological well-being, social functioning), divided into 13 sub-domains and defined by specific descriptive components. We have identified health-related quality of life outcomes that are important to people with pressure ulcers and developed a conceptual framework using robust and systematic methods, which provides the basis for the development of a new pressure ulcer-specific measure of health-related quality of life. Copyright © 2010 Elsevier Ltd. All rights reserved.

Global Lakes Sentinel Services: Water Quality Parameters Retrieval in Lakes Using the MERIS and S3-OLCI Band Sets

NASA Astrophysics Data System (ADS)

Peters, Steef; Alikas, Krista; Hommersom, Annelies; Latt, Silver; Reinart, Anu; Giardino, Claudia; Bresciani, Mariano; Philipson, Petra; Ruescas, Ana; Stelzer, Kerstin; Schenk, Karin; Heege, Thomas; Gege, Peter; Koponen, Sampsa; Kallio, Karri; Zhang, Yunlin

2015-12-01

The European collaborative project GLaSS aims to prepare for the use of the data streams from Sentinel 2 and Sentinel 3. Its focus is on inland waters, since these are considered to be sentinels for land-use- and climate change and need to be monitored closely. One of the objectives of the project is to compare existing water quality algorithms and parameterizations on the basis of in-situ spectral observations and Hydrolight simulations. A first achievement of the project is the collection of over 400 Rrs spectra with accompanying data on CHL, TSM, aCDOM and Secchi depth. Especially the dataset on Lake CDOM measurements represents a rather unique reference dataset.

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

Mathematical Methods of System Analysis in Construction Materials

NASA Astrophysics Data System (ADS)

Garkina, Irina; Danilov, Alexander

2017-10-01

System attributes of construction materials are defined: complexity of an object, integrity of set of elements, existence of essential, stable relations between elements defining integrative properties of system, existence of structure, etc. On the basis of cognitive modelling (intensive and extensive properties; the operating parameters) materials (as difficult systems) and creation of the cognitive map the hierarchical modular structure of criteria of quality is under construction. It actually is a basis for preparation of the specification on development of material (the required organization and properties). Proceeding from a modern paradigm (model of statement of problems and their decisions) of development of materials, levels and modules are specified in structure of material. It when using the principles of the system analysis allows to considered technological process as the difficult system consisting of elements of the distinguished specification level: from atomic before separate process. Each element of system depending on an effective objective is considered as separate system with more detailed levels of decomposition. Among them, semantic and qualitative analyses of an object (are considered a research objective, decomposition levels, separate elements and communications between them come to light). Further formalization of the available knowledge in the form of mathematical models (structural identification) is carried out; communications between input and output parameters (parametrical identification) are defined. Hierarchical structures of criteria of quality are under construction for each allocated level. On her the relevant hierarchical structures of system (material) are under construction. Regularities of structurization and formation of properties, generally are considered at the levels from micro to a macrostructure. The mathematical model of material is represented as set of the models corresponding to private criteria by which separate modules and their levels (the mathematical description, a decision algorithm) are defined. Adequacy is established (compliance of results of modelling to experimental data; is defined by the level of knowledge of process and validity of the accepted assumptions). The global criterion of quality of material is considered as a set of private criteria (properties). Synthesis of material is carried out on the basis of one-criteria optimization on each of the chosen private criteria. Results of one-criteria optimization are used at multicriteria optimization. The methods of developing materials as single-purpose, multi-purpose, including contradictory, systems are indicated. The scheme of synthesis of composite materials as difficult systems is developed. The specified system approach effectively was used in case of synthesis of composite materials with special properties.

A Framework Incorporating Community Preferences in Use ...

EPA Pesticide Factsheets

The report is intended to assist water quality officials, watershed managers, members of stakeholder groups, and other interested individuals in fully evaluating ecological and socioeconomic objectives and the gains and losses that often are involved in use attainment decisions. In addition, this report enables local, state, and tribal managers to better understand the benefits, as well as the costs, of attaining high water quality, and to incorporate community preferences in decision-making. Specific objectives are (1) to provide an introduction to the CWA and WQS regulation and analyses related to setting or changing designated uses; (2) create a basis for understanding the relationship between use-attainment decisions and the effects on ecosystems, ecosystem services, and ecological benefits; (3) serve as reference for methods that elicit or infer preferences for benefits and costs related to attaining uses and (4) present process for incorporating new approaches in water quality decisions.

Data quality system using reference dictionaries and edit distance algorithms

NASA Astrophysics Data System (ADS)

Karbarz, Radosław; Mulawka, Jan

2015-09-01

The real art of management it is important to make smart decisions, what in most of the cases is not a trivial task. Those decisions may lead to determination of production level, funds allocation for investments etc. Most of the parameters in decision-making process such as: interest rate, goods value or exchange rate may change. It is well know that these parameters in the decision-making are based on the data contained in datamarts or data warehouse. However, if the information derived from the processed data sets is the basis for the most important management decisions, it is required that the data is accurate, complete and current. In order to achieve high quality data and to gain from them measurable business benefits, data quality system should be used. The article describes the approach to the problem, shows the algorithms in details and their usage. Finally the test results are provide. Test results show the best algorithms (in terms of quality and quantity) for different parameters and data distribution.

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

NASA Astrophysics Data System (ADS)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

Enhancing board oversight on quality of hospital care: an agency theory perspective.

PubMed

Jiang, H Joanna; Lockee, Carlin; Fraser, Irene

2012-01-01

Community hospitals in the United States are almost all governed by a governing board that is legally accountable for the quality of care provided. Increasing pressures for better quality and safety are prompting boards to strengthen their oversight function on quality. In this study, we aimed to provide an update to prior research by exploring the role and practices of governing boards in quality oversight through the lens of agency theory and comparing hospital quality performance in relation to the adoption of those practices. Data on board practices from a survey conducted by The Governance Institute in 2007 were merged with data on hospital quality drawn from two federal sources that measured processes of care and mortality. The study sample includes 445 public and private not-for-profit hospitals. We used factor analysis to explore the underlying dimensions of board practices. We further compared hospital quality performance by the adoption of each individual board practice. Consistent with the agency theory, the 13 board practices included in the survey appear to center around enhancing accountability of the board, management, and the medical staff. Reviewing the hospital's quality performance on a regular basis was the most common practice. A number of board practices, not examined in prior research, showed significant association with better performance on process of care and/or risk-adjusted mortality: requiring major new clinical programs to meet quality-related criteria, setting some quality goals at the "theoretical ideal" level, requiring both the board and the medical staff to be as involved as management in setting the agenda for discussion on quality, and requiring the hospital to report its quality/safety performance to the general public. Hospital governing boards should examine their current practices and consider adopting those that would enhance the accountability of the board itself, management, and the medical staff.

Optimizing Quality of Care and Patient Safety in Malaysia: The Current Global Initiatives, Gaps and Suggested Solutions.

PubMed

Jarrar, Mu'taman; Abdul Rahman, Hamzah; Don, Mohammad Sobri

2015-10-20

Demand for health care service has significantly increased, while the quality of healthcare and patient safety has become national and international priorities. This paper aims to identify the gaps and the current initiatives for optimizing the quality of care and patient safety in Malaysia. Review of the current literature. Highly cited articles were used as the basis to retrieve and review the current initiatives for optimizing the quality of care and patient safety. The country health plan of Ministry of Health (MOH) Malaysia and the MOH Malaysia Annual Reports were reviewed. The MOH has set four strategies for optimizing quality and sustaining quality of life. The 10th Malaysia Health Plan promotes the theme "1 Care for 1 Malaysia" in order to sustain the quality of care. Despite of these efforts, the total number of complaints received by the medico-legal section of the MOH Malaysia is increasing. The current global initiatives indicted that quality performance generally belong to three main categories: patient; staffing; and working environment related factors. There is no single intervention for optimizing quality of care to maintain patient safety. Multidimensional efforts and interventions are recommended in order to optimize the quality of care and patient safety in Malaysia.

Optimizing Quality of Care and Patient Safety in Malaysia: The Current Global Initiatives, Gaps and Suggested Solutions

PubMed Central

Jarrar, Mu’taman; Rahman, Hamzah Abdul; Don, Mohammad Sobri

2016-01-01

Background and Objective: Demand for health care service has significantly increased, while the quality of healthcare and patient safety has become national and international priorities. This paper aims to identify the gaps and the current initiatives for optimizing the quality of care and patient safety in Malaysia. Design: Review of the current literature. Highly cited articles were used as the basis to retrieve and review the current initiatives for optimizing the quality of care and patient safety. The country health plan of Ministry of Health (MOH) Malaysia and the MOH Malaysia Annual Reports were reviewed. Results: The MOH has set four strategies for optimizing quality and sustaining quality of life. The 10th Malaysia Health Plan promotes the theme “1 Care for 1 Malaysia” in order to sustain the quality of care. Despite of these efforts, the total number of complaints received by the medico-legal section of the MOH Malaysia is increasing. The current global initiatives indicted that quality performance generally belong to three main categories: patient; staffing; and working environment related factors. Conclusions: There is no single intervention for optimizing quality of care to maintain patient safety. Multidimensional efforts and interventions are recommended in order to optimize the quality of care and patient safety in Malaysia. PMID:26755459

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

An Extended Ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet Ortho-, Meta-, and Para-Benzynes

NASA Technical Reports Server (NTRS)

Lindh, Roland; Lee, Timothy J.; Bernhardsson, Anders; Persson, B. Joakim; Karlstroem, Gunnar; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The autoaromatization of (Z)-hex-3-ene-1,5-diyne to the singlet biradical para-benzyne has been reinvestigated by state of the art ab initio methods. Previous CCSD(T)/6-31G(d,p) and CASPT2[0]/ANO[C(5s4p2d1f)/H(3s2p)] calculations estimated the the reaction heat at 298 K to be 8-10 and 4.9 plus or minus 3.2 kcal/mol, respectively. Recent NO- and oxygen-dependent trapping experiments and collision-induced dissociation threshold energy experiments estimate the heat of reaction to be 8.5 plus or minus 1.0 at 470 K (recomputed to 9.5 plus or minus 1.0 at 298 K) and 8.4 plus or minus 3.0 kcal/mol at 298 K, respectively. New theoretical estimates at 298 K predict the values at the basis set limit for the CCSD(T) and CASPT2(g1) methods to be 12.7 plus or minus 2.0 and 5.4 plus or minus 2.0 kcal/mol, respectively. The experimentally predicted electronic contribution to the heat of activation is 28.6 kcal/mol. This can be compared with 25.5 and 29.8 kcal/mol from the CASPT2[g1] and the CCSD(T) methods, respectively. The new study has in particular improved on the one-particle basis set for the CCSD(T) method as compared to earlier studies. For the CASPT2 investigation the better suited CASPT2[g1] approximation is utilized. The original CASPT2 method, CASPT2[0], systematically favors open shell systems relative to closed shell systems. This was previously corrected empirically. The study shows that the energy difference between CCSD(T) and CASPT2[g1] at the basis set limit is estimated to be 7 plus or minus 2 kcal/mol. The study also demonstrates that the estimated heat of reaction is very sensitive to the quality of the basis set.

Quality indicators for acute myocardial infarction: A position paper of the Acute Cardiovascular Care Association.

PubMed

Schiele, Francois; Gale, Chris P; Bonnefoy, Eric; Capuano, Frederic; Claeys, Marc J; Danchin, Nicolas; Fox, Keith Aa; Huber, Kurt; Iakobishvili, Zaza; Lettino, Maddalena; Quinn, Tom; Rubini Gimenez, Maria; Bøtker, Hans E; Swahn, Eva; Timmis, Adam; Tubaro, Marco; Vrints, Christiaan; Walker, David; Zahger, Doron; Zeymer, Uwe; Bueno, Hector

2017-02-01

Evaluation of quality of care is an integral part of modern healthcare, and has become an indispensable tool for health authorities, the public, the press and patients. However, measuring quality of care is difficult, because it is a multifactorial and multidimensional concept that cannot be estimated solely on the basis of patients' clinical outcomes. Thus, measuring the process of care through quality indicators (QIs) has become a widely used practice in this context. Other professional societies have published QIs for the evaluation of quality of care in the context of acute myocardial infarction (AMI), but no such indicators exist in Europe. In this context, the European Society of Cardiology (ESC) Acute Cardiovascular Care Association (ACCA) has reflected on the measurement of quality of care in the context of AMI (ST segment elevation myocardial infarction (STEMI) and non-ST segment elevation myocardial infarction (NSTEMI)) and created a set of QIs, with a view to developing programmes to improve quality of care for the management of AMI across Europe. We present here the list of QIs defined by the ACCA, with explanations of the methodology used, scientific justification and reasons for the choice for each measure.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

PubMed

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets. Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

42 CFR 478.12 - Statutory basis.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 42 Public Health 4 2014-10-01 2014-10-01 false Statutory basis. 478.12 Section 478.12 Public...) QUALITY IMPROVEMENT ORGANIZATIONS RECONSIDERATIONS AND APPEALS Utilization and Quality Control Quality... reviews the validity of diagnostic information furnished by the hospital. [50 FR 15372, Apr. 17, 1985, as...

42 CFR 478.12 - Statutory basis.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 4 2011-10-01 2011-10-01 false Statutory basis. 478.12 Section 478.12 Public...) QUALITY IMPROVEMENT ORGANIZATIONS RECONSIDERATIONS AND APPEALS Utilization and Quality Control Quality... reviews the validity of diagnostic information furnished by the hospital. [50 FR 15372, Apr. 17, 1985, as...

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

The SCIAMACHY Consolidated Level 0 Data Set

NASA Astrophysics Data System (ADS)

Gottwald, Manfred; Krieg, Eckhart; Reissig, Katja; How, John; Brizzi, Gabriele; Dehn, Agelika; Fehr, Thorsten

2013-12-01

By the end of the ENVISAT mission, SCIAMACHY had executed 52867 orbits. In most of those SCIAMACHY acquired measurement data. SCIAMACHY's complex measurement schemes are best reflected in the consolidated level 0 products. The cL0 products are the basis for level 0-1b and level 1b-2 processing whenever highest precision is required. It was therefore of paramount importance to develop a cL0 data archive for the entire in-orbit mission lifetime being as complete as possible and containing quality controlled measurement data.

Mount Sinai Hospital's approach to Ontario's Health System Funding Reform.

PubMed

Chalk, Tyler; Lau, Davina; Morgan, Matthew; Dietrich, Sandra; Beduz, Mary Agnes; Bell, Chaim M

2014-01-01

In April 2012, the Ontario government introduced Health System Funding Reform (HSFR), a transformational shift in how hospitals are funded. Mount Sinai Hospital recognized that moving from global funding to a "patient-based" model would have substantial operational and clinical implications. Adjusting to the new funding environment was set as a top corporate priority, serving as the strategic basis for re-examining and redesigning operations to further improve both quality and efficiency. Two years into HSFR, this article outlines Mount Sinai Hospital's approach and highlights key lessons learned. Copyright © 2014 Longwoods Publishing.

European Geophysical Society (23rd) General Assembly, Annales Geophysicae. Part 2. Hydrology, Oceans & Atmosphere, Supplement 2 to Volume 16 Held in Nice, France on 20-24 April 1998

DTIC Science & Technology

1998-01-01

sand and gravel outcrops - led to a database of hydraulic conductivities, porosities and kinetic parameters for each lithologjcal fades present in...sedimentological methods. The resulting 2D high-resolution data sets represent a veiy detailed database of excellent quality. On the basis of one example...from an outcrop in southwest Germany the process of building up the database is explained and the results of modelling of transport kinetics in such

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

The genomic basis of adaptive evolution in threespine sticklebacks

PubMed Central

Jones, Felicity C; Grabherr, Manfred G; Chan, Yingguang Frank; Russell, Pamela; Mauceli, Evan; Johnson, Jeremy; Swofford, Ross; Pirun, Mono; Zody, Michael C; White, Simon; Birney, Ewan; Searle, Stephen; Schmutz, Jeremy; Grimwood, Jane; Dickson, Mark C; Myers, Richard M; Miller, Craig T; Summers, Brian R; Knecht, Anne K; Brady, Shannon D; Zhang, Haili; Pollen, Alex A; Howes, Timothy; Amemiya, Chris; Lander, Eric S; Di Palma, Federica

2012-01-01

Summary Marine stickleback fish have colonized and adapted to innumerable streams and lakes formed since the last ice age, providing an exceptional opportunity to characterize genomic mechanisms underlying repeated ecological adaptation in nature. Here we develop a high quality reference genome assembly for threespine sticklebacks. By sequencing the genomes of 20 additional individuals from a global set of marine and freshwater populations, we identify a genome-wide set of loci that are consistently associated with marine-freshwater divergence. Our results suggest that reuse of globally-shared standing genetic variation, including chromosomal inversions, plays an important role in repeated evolution of distinct marine and freshwater sticklebacks, and in the maintenance of divergent ecotypes during early stages of reproductive isolation. Both coding and regulatory changes occur in the set of loci underlying marine-freshwater evolution, with regulatory changes likely predominating in this classic example of repeated adaptive evolution in nature. PMID:22481358

The genomic basis of adaptive evolution in threespine sticklebacks.

PubMed

Jones, Felicity C; Grabherr, Manfred G; Chan, Yingguang Frank; Russell, Pamela; Mauceli, Evan; Johnson, Jeremy; Swofford, Ross; Pirun, Mono; Zody, Michael C; White, Simon; Birney, Ewan; Searle, Stephen; Schmutz, Jeremy; Grimwood, Jane; Dickson, Mark C; Myers, Richard M; Miller, Craig T; Summers, Brian R; Knecht, Anne K; Brady, Shannon D; Zhang, Haili; Pollen, Alex A; Howes, Timothy; Amemiya, Chris; Baldwin, Jen; Bloom, Toby; Jaffe, David B; Nicol, Robert; Wilkinson, Jane; Lander, Eric S; Di Palma, Federica; Lindblad-Toh, Kerstin; Kingsley, David M

2012-04-04

Marine stickleback fish have colonized and adapted to thousands of streams and lakes formed since the last ice age, providing an exceptional opportunity to characterize genomic mechanisms underlying repeated ecological adaptation in nature. Here we develop a high-quality reference genome assembly for threespine sticklebacks. By sequencing the genomes of twenty additional individuals from a global set of marine and freshwater populations, we identify a genome-wide set of loci that are consistently associated with marine-freshwater divergence. Our results indicate that reuse of globally shared standing genetic variation, including chromosomal inversions, has an important role in repeated evolution of distinct marine and freshwater sticklebacks, and in the maintenance of divergent ecotypes during early stages of reproductive isolation. Both coding and regulatory changes occur in the set of loci underlying marine-freshwater evolution, but regulatory changes appear to predominate in this well known example of repeated adaptive evolution in nature.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Aiming for a holistic integrated service for men diagnosed with prostate cancer - Definitions of standards and skill sets for nurses and allied healthcare professionals.

PubMed

Lamb, Alastair D; Thompson, Sue; Kinsella, Netty; Gerbitz, Ingmar; Chapman, Elaine; Putt, Lisa; Bennett, Sophie; Thankappannair, Vineetha; Geoghegan, Lisa; Wright, Naomi; Stirton-Croft, Alison; Nixon, Penny; Styling, Andrew; Whitney, Diane; Hodgson, Lindsay; Punt, Lisa; Longmore, Jenny; Carter, Mike; Petch, Bill; Rimmer, Yvonne; Russell, Simon; Hughes-Davies, Luke; Mazhar, Danish; Shah, Nimish C; Gnanapragasam, Vincent J; Doble, Andrew; Bratt, Ola; Kastner, Christof

2017-08-01

To establish a comprehensive set of recommendations for the service structure and skill set of nurses and allied healthcare professionals in prostate cancer care. Using components of formal consensus methodology, a 30-member multidisciplinary panel produced 53 items for discussion relating to the provision of care for prostate cancer patients by specialist nurses and allied healthcare professionals. Items were developed by two rounds of email correspondence in which, first, items were generated and, second, items refined to form the basis of a consensus meeting which constituted the third round of review. The fourth and final round was an email review of the consensus output. The panel agreed on 33 items that were appropriate for recommendations to be made. These items were grouped under categories of "Environment" and "Patient Pathway" and included comments on training, leadership, communication and quality assessment as well as specific items related to prostate diagnosis clinics, radical treatment clinics and follow-up survivor groups. Specialist nurses and allied healthcare professionals play a vital role alongside urologists and oncologists to provide care to men with prostate cancer and their families. We present a set of standards and consensus recommendations for the roles and skill-set required for these practitioners to provide gold-standard prostate cancer care. These recommendations could form the basis for development of comprehensive integrated prostate cancer pathways in prostate cancer centres as well as providing guidance for any units treating men with prostate cancer. Copyright © 2017. Published by Elsevier Ltd.

Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals

NASA Astrophysics Data System (ADS)

Liu, Chi; Kloppenburg, Jan; Kanai, Yosuke; Blum, Volker

The Bethe-Salpeter equation (BSE) approach based on the GW approximation has been shown to be successful for optical spectra prediction of solids and recently also for small molecules. We here present an all-electron implementation of the BSE using numeric atom-centered orbital (NAO) basis sets. In this work, we present benchmark of BSE implemented in FHI-aims for low-lying excitation energies for a set of small organic molecules, the well-known Thiel's set. The difference between our implementation (using an analytic continuation of the GW self-energy on the real axis) and the results generated by a fully frequency dependent GW treatment on the real axis is on the order of 0.07 eV for the benchmark molecular set. We study the convergence behavior to the complete basis set limit for excitation spectra, using a group of valence correlation consistent NAO basis sets (NAO-VCC-nZ), as well as for standard NAO basis sets for ground state DFT with extended augmentation functions (NAO+aug). The BSE results and convergence behavior are compared to linear-response time-dependent DFT, where excellent numerical convergence is shown for NAO+aug basis sets.

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.

1990-01-01

The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

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

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

The emergency data set for the German Electronic Health Card--which benefits can be expected?

PubMed

Born, Judith; Albert, Jürgen; Butz, Norbert; Loos, Stefan; Schenkel, Johannes; Gipp, Christoph; Juhra, Christian

2015-01-01

In order to improve access to pre-existing patient information in case of emergency, the German Electronic Health Card (EHC) is supposed to hold emergency data. As a basis, the German Medical Association developed an emergency data set, which provides the possibility to store information on prior diagnoses, medications, allergies and other emergency-relevant information. One main objective of the study is to evaluate the usefulness of the emergency data in specific emergency situations. Within a two-phase exploratory study, a total of 64 paper-based emergency data sets were completed by primary care physicians, and then were evaluated by clinicians, emergency physicians, and paramedics. Clinicians, emergency physicians as well as paramedics rated the emergency data set in more than 70% of the reviewed cases as very useful or useful. The greatest benefit was attributed to the information on diagnoses and medication. The implementation of an emergency data on the EHC has the potential to improve safety, quality and efficiency of emergency care.

Stability of fruit quality traits in diverse watermelon cultivars tested in multiple environments

PubMed Central

Dia, Mahendra; Wehner, Todd C; Perkins-Veazie, Penelope; Hassell, Richard; Price, Daniel S; Boyhan, George E; Olson, Stephen M; King, Stephen R; Davis, Angela R; Tolla, Gregory E; Bernier, Jerome; Juarez, Benito

2016-01-01

Lycopene is a naturally occurring red carotenoid compound that is found in watermelon. Lycopene has antioxidant properties. Lycopene content, sugar content and hollowheart resistance are subject to significant genotype×environment interaction (G×E), which makes breeding for these fruit quality traits difficult. The objectives of this study were to (i) evaluate the influence of years and locations on lycopene content, sugar content and hollowheart resistance for a set of watermelon genotypes, and (ii) identify genotypes with high stability for lycopene, sugar, and hollowheart resistance. A diverse set of 40 genotypes was tested over 3 years and 8 locations across the southern United States in replicated, multi-harvest trials. Lycopene was tested in a subset of 10 genotypes. Data were analyzed using univariate and multivariate stability statistics (BLUP-GGE biplot) using SASGxE and RGxE programs. There were strong effects of environment as well as G×E interaction on watermelon quality traits. On the basis of stability measures, genotypes were classified as stable or unstable for each quality trait. 'Crimson Sweet' is an inbred line with high quality trait performance as well as trait stability. 'Stone Mountain', 'Tom Watson', 'Crimson Sweet' and 'Minilee' were among the best genotypes for lycopene content, sugar content and hollowheart resistance. We developed a stability chart based on marketable yield and average ranking generated from different stability measures for yield attributes and quality traits. The chart will assist in choosing parents for improvement of watermelon cultivars. See http://cuke.hort.ncsu.edu/cucurbit/wmelon/wmelonmain.html. PMID:28066557

Development of a Minimum Data Set (MDS) for C-Section Anesthesia Information Management System (AIMS)

PubMed Central

Sheykhotayefeh, Mostafa; Safdari, Reza; Ghazisaeedi, Marjan; Khademi, Seyed Hossein; Seyed Farajolah, Seyedeh Sedigheh; Maserat, Elham; Jebraeily, Mohamad; Torabi, Vahid

2017-01-01

Background Caesarean section, also known as C-section, is a very common procedure in the world. Minimum data set (MDS) is defined as a set of data elements holding information regarding a series of target entities to provide a basis for planning, management, and performance evaluation. MDS has found a great use in health care information systems. Also, it can be considered as a basis for medical information management and has shown a great potential for contributing to the provision of high quality care and disease control measures. Objectives The principal aim of this research was to determine MDS and required capabilities for Anesthesia information management system (AIMS) in C-section in Iran. Methods Data items collected from several selected AIMS were studied to establish an initial set of data. The population of this study composed of 115 anesthesiologists was asked to review the proposed data elements and score them in order of importance by using a five-point Likert scale. The items scored as important or highly important by at least 75% of the experts were included in the final list of minimum data set. Results Overall 8 classes of data (consisted of 81 key data elements) were determined as final set. Also, the most important required capabilities were related to airway management and hypertension and hypotension management. Conclusions In the development of information system (IS) based on MDS and identification, because of the broad involvement of users, IS capabilities must focus on the users’ needs to form a successful system. Therefore, it is essential to assess MDS watchfully by considering the planned uses of data. Also, IS should have essential capabilities to meet the needs of its users. PMID:28824861

Development of a Minimum Data Set (MDS) for C-Section Anesthesia Information Management System (AIMS).

PubMed

Sheykhotayefeh, Mostafa; Safdari, Reza; Ghazisaeedi, Marjan; Khademi, Seyed Hossein; Seyed Farajolah, Seyedeh Sedigheh; Maserat, Elham; Jebraeily, Mohamad; Torabi, Vahid

2017-04-01

Caesarean section, also known as C-section, is a very common procedure in the world. Minimum data set (MDS) is defined as a set of data elements holding information regarding a series of target entities to provide a basis for planning, management, and performance evaluation. MDS has found a great use in health care information systems. Also, it can be considered as a basis for medical information management and has shown a great potential for contributing to the provision of high quality care and disease control measures. The principal aim of this research was to determine MDS and required capabilities for Anesthesia information management system (AIMS) in C-section in Iran. Data items collected from several selected AIMS were studied to establish an initial set of data. The population of this study composed of 115 anesthesiologists was asked to review the proposed data elements and score them in order of importance by using a five-point Likert scale. The items scored as important or highly important by at least 75% of the experts were included in the final list of minimum data set. Overall 8 classes of data (consisted of 81 key data elements) were determined as final set. Also, the most important required capabilities were related to airway management and hypertension and hypotension management. In the development of information system (IS) based on MDS and identification, because of the broad involvement of users, IS capabilities must focus on the users' needs to form a successful system. Therefore, it is essential to assess MDS watchfully by considering the planned uses of data. Also, IS should have essential capabilities to meet the needs of its users.

Quality and Control of Water Vapor Winds

NASA Technical Reports Server (NTRS)

Jedlovec, Gary J.; Atkinson, Robert J.

1996-01-01

Water vapor imagery from the geostationary satellites such as GOES, Meteosat, and GMS provides synoptic views of dynamical events on a continual basis. Because the imagery represents a non-linear combination of mid- and upper-tropospheric thermodynamic parameters (three-dimensional variations in temperature and humidity), video loops of these image products provide enlightening views of regional flow fields, the movement of tropical and extratropical storm systems, the transfer of moisture between hemispheres and from the tropics to the mid- latitudes, and the dominance of high pressure systems over particular regions of the Earth. Despite the obvious larger scale features, the water vapor imagery contains significant image variability down to the single 8 km GOES pixel. These features can be quantitatively identified and tracked from one time to the next using various image processing techniques. Merrill et al. (1991), Hayden and Schmidt (1992), and Laurent (1993) have documented the operational procedures and capabilities of NOAA and ESOC to produce cloud and water vapor winds. These techniques employ standard correlation and template matching approaches to wind tracking and use qualitative and quantitative procedures to eliminate bad wind vectors from the wind data set. Techniques have also been developed to improve the quality of the operational winds though robust editing procedures (Hayden and Veldon 1991). These quality and control approaches have limitations, are often subjective, and constrain wind variability to be consistent with model derived wind fields. This paper describes research focused on the refinement of objective quality and control parameters for water vapor wind vector data sets. New quality and control measures are developed and employed to provide a more robust wind data set for climate analysis, data assimilation studies, as well as operational weather forecasting. The parameters are applicable to cloud-tracked winds as well with minor modifications. The improvement in winds through use of these new quality and control parameters is measured without the use of rawinsonde or modeled wind field data and compared with other approaches.

42 CFR 476.72 - Review of the quality of care of risk-basis health maintenance organizations and competitive...

Code of Federal Regulations, 2010 CFR

2010-10-01

... MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) QUALITY IMPROVEMENT... under section 1154(a)(4) of the Act, a QIO must determine whether the quality of services (including... 42 Public Health 4 2010-10-01 2010-10-01 false Review of the quality of care of risk-basis health...

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

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

Multisource Feedback in the Ambulatory Setting

PubMed Central

Warm, Eric J.; Schauer, Daniel; Revis, Brian; Boex, James R.

2010-01-01

Background The Accreditation Council for Graduate Medical Education has mandated multisource feedback (MSF) in the ambulatory setting for internal medicine residents. Few published reports demonstrate actual MSF results for a residency class, and fewer still include clinical quality measures and knowledge-based testing performance in the data set. Methods Residents participating in a year-long group practice experience called the “long-block” received MSF that included self, peer, staff, attending physician, and patient evaluations, as well as concomitant clinical quality data and knowledge-based testing scores. Residents were given a rank for each data point compared with peers in the class, and these data were reviewed with the chief resident and program director over the course of the long-block. Results Multisource feedback identified residents who performed well on most measures compared with their peers (10%), residents who performed poorly on most measures compared with their peers (10%), and residents who performed well on some measures and poorly on others (80%). Each high-, intermediate-, and low-performing resident had a least one aspect of the MSF that was significantly lower than the other, and this served as the basis of formative feedback during the long-block. Conclusion Use of multi-source feedback in the ambulatory setting can identify high-, intermediate-, and low-performing residents and suggest specific formative feedback for each. More research needs to be done on the effect of such feedback, as well as the relationships between each of the components in the MSF data set. PMID:21975632

Automated reference-free detection of motion artifacts in magnetic resonance images.

PubMed

Küstner, Thomas; Liebgott, Annika; Mauch, Lukas; Martirosian, Petros; Bamberg, Fabian; Nikolaou, Konstantin; Yang, Bin; Schick, Fritz; Gatidis, Sergios

2018-04-01

Our objectives were to provide an automated method for spatially resolved detection and quantification of motion artifacts in MR images of the head and abdomen as well as a quality control of the trained architecture. T1-weighted MR images of the head and the upper abdomen were acquired in 16 healthy volunteers under rest and under motion. Images were divided into overlapping patches of different sizes achieving spatial separation. Using these patches as input data, a convolutional neural network (CNN) was trained to derive probability maps for the presence of motion artifacts. A deep visualization offers a human-interpretable quality control of the trained CNN. Results were visually assessed on probability maps and as classification accuracy on a per-patch, per-slice and per-volunteer basis. On visual assessment, a clear difference of probability maps was observed between data sets with and without motion. The overall accuracy of motion detection on a per-patch/per-volunteer basis reached 97%/100% in the head and 75%/100% in the abdomen, respectively. Automated detection of motion artifacts in MRI is feasible with good accuracy in the head and abdomen. The proposed method provides quantification and localization of artifacts as well as a visualization of the learned content. It may be extended to other anatomic areas and used for quality assurance of MR images.

[Discriminant Analysis of Lavender Essential Oil by Attenuated Total Reflectance Infrared Spectroscopy].

PubMed

Tang, Jun; Wang, Qing; Tong, Hong; Liao, Xiang; Zhang, Zheng-fang

2016-03-01

This work aimed to use attenuated total reflectance Fourier transform infrared spectroscopy to identify the lavender essential oil by establishing a Lavender variety and quality analysis model. So, 96 samples were tested. For all samples, the raw spectra were pretreated as second derivative, and to determine the 1 750-900 cm(-1) wavelengths for pattern recognition analysis on the basis of the variance calculation. The results showed that principal component analysis (PCA) can basically discriminate lavender oil cultivar and the first three principal components mainly represent the ester, alcohol and terpenoid substances. When the orthogonal partial least-squares discriminant analysis (OPLS-DA) model was established, the 68 samples were used for the calibration set. Determination coefficients of OPLS-DA regression curve were 0.959 2, 0.976 4, and 0.958 8 respectively for three varieties of lavender essential oil. Three varieties of essential oil's the root mean square error of prediction (RMSEP) in validation set were 0.142 9, 0.127 3, and 0.124 9, respectively. The discriminant rate of calibration set and the prediction rate of validation set had reached 100%. The model has the very good recognition capability to detect the variety and quality of lavender essential oil. The result indicated that a model which provides a quick, intuitive and feasible method had been built to discriminate lavender oils.

7 CFR 58.132 - Basis for classification.

Code of Federal Regulations, 2011 CFR

2011-01-01

... Specifications for Dairy Plants Approved for USDA Inspection and Grading Service 1 Quality Specifications for Raw Milk § 58.132 Basis for classification. The quality classification of raw milk for manufacturing...

7 CFR 58.132 - Basis for classification.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Specifications for Dairy Plants Approved for USDA Inspection and Grading Service 1 Quality Specifications for Raw Milk § 58.132 Basis for classification. The quality classification of raw milk for manufacturing...

[Deliberations of the expert advisory council on innovation fund applications].

PubMed

Blettner, Maria; Dierks, Marie-Luise; Donner-Banzhoff, Norbert; Hertrampf, Katrin; Klusen, Norbert; Köpke, Sascha; Masanneck, Michael; Pfaff, Holger; Richter, Rainer; Sundmacher, Leonie

2018-02-01

The "Innovation Fund" provides incentives for the development and testing of healthcare innovations in the area of the statutory health insurance with the aim to improve the quality of care in Germany. Over a period of initially four years (2016-19), 300 million Euro will be allocated annually to projects on "innovative forms of healthcare provision" and "health services research". Using a formalized procedure, the ten-member expert advisory board appointed by the German Federal Ministry of Health (BMG) assess all applications on the basis of various criteria for scientific quality, potential of innovation, relevance for health service delivery, and implementability. The present discussion paper sets out important considerations for submission and assessment and puts them up for discussion. (As supplied by the authors). Copyright © 2018. Published by Elsevier GmbH.

[Study on the fingerprint of Morus alba from different habitats by HPLC].

PubMed

Chen, Cheng; Li, Hong-Bo; Wang, Liu-Ping; Li, Yun-Rong; Xin, Ning

2012-12-01

To establish HPLC fingerprint of Morus alba from different habitats by HPLC and provide basis for its quality control. HPLC analysis was performed on an Agilent XDB C18 Column (4.6 mm x 250 mm, 5 microm), gradient eluted composed of acetonitrile and 0.3% phosphate acid. The column temperature was set at 35 degrees C and the flow rate was 0.5 mL/min. The detective wavelength was 290 nm. The HPLC fingerprint for 10 batches of Morus alba was studied on their similarity. There were twelve common peaks in the fingerprint. The similarity of 7 batches was above 0.9 and the other batches had low similarity. The HPLC fingerprint can be used for quality control of Morus alba with high characteristics and specificity.

Two-step superresolution approach for surveillance face image through radial basis function-partial least squares regression and locality-induced sparse representation

NASA Astrophysics Data System (ADS)

Jiang, Junjun; Hu, Ruimin; Han, Zhen; Wang, Zhongyuan; Chen, Jun

2013-10-01

Face superresolution (SR), or face hallucination, refers to the technique of generating a high-resolution (HR) face image from a low-resolution (LR) one with the help of a set of training examples. It aims at transcending the limitations of electronic imaging systems. Applications of face SR include video surveillance, in which the individual of interest is often far from cameras. A two-step method is proposed to infer a high-quality and HR face image from a low-quality and LR observation. First, we establish the nonlinear relationship between LR face images and HR ones, according to radial basis function and partial least squares (RBF-PLS) regression, to transform the LR face into the global face space. Then, a locality-induced sparse representation (LiSR) approach is presented to enhance the local facial details once all the global faces for each LR training face are constructed. A comparison of some state-of-the-art SR methods shows the superiority of the proposed two-step approach, RBF-PLS global face regression followed by LiSR-based local patch reconstruction. Experiments also demonstrate the effectiveness under both simulation conditions and some real conditions.

Advanced processing and simulation of MRS data using the FID appliance (FID-A)-An open source, MATLAB-based toolkit.

PubMed

Simpson, Robin; Devenyi, Gabriel A; Jezzard, Peter; Hennessy, T Jay; Near, Jamie

2017-01-01

To introduce a new toolkit for simulation and processing of magnetic resonance spectroscopy (MRS) data, and to demonstrate some of its novel features. The FID appliance (FID-A) is an open-source, MATLAB-based software toolkit for simulation and processing of MRS data. The software is designed specifically for processing data with multiple dimensions (eg, multiple radiofrequency channels, averages, spectral editing dimensions). It is equipped with functions for importing data in the formats of most major MRI vendors (eg, Siemens, Philips, GE, Agilent) and for exporting data into the formats of several common processing software packages (eg, LCModel, jMRUI, Tarquin). This paper introduces the FID-A software toolkit and uses examples to demonstrate its novel features, namely 1) the use of a spectral registration algorithm to carry out useful processing routines automatically, 2) automatic detection and removal of motion-corrupted scans, and 3) the ability to perform several major aspects of the MRS computational workflow from a single piece of software. This latter feature is illustrated through both high-level processing of in vivo GABA-edited MEGA-PRESS MRS data, as well as detailed quantum mechanical simulations to generate an accurate LCModel basis set for analysis of the same data. All of the described processing steps resulted in a marked improvement in spectral quality compared with unprocessed data. Fitting of MEGA-PRESS data using a customized basis set resulted in improved fitting accuracy compared with a generic MEGA-PRESS basis set. The FID-A software toolkit enables high-level processing of MRS data and accurate simulation of in vivo MRS experiments. Magn Reson Med 77:23-33, 2017. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

Code of Federal Regulations, 2010 CFR

2010-10-01

... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

Period Estimation for Sparsely-sampled Quasi-periodic Light Curves Applied to Miras

NASA Astrophysics Data System (ADS)

He, Shiyuan; Yuan, Wenlong; Huang, Jianhua Z.; Long, James; Macri, Lucas M.

2016-12-01

We develop a nonlinear semi-parametric Gaussian process model to estimate periods of Miras with sparsely sampled light curves. The model uses a sinusoidal basis for the periodic variation and a Gaussian process for the stochastic changes. We use maximum likelihood to estimate the period and the parameters of the Gaussian process, while integrating out the effects of other nuisance parameters in the model with respect to a suitable prior distribution obtained from earlier studies. Since the likelihood is highly multimodal for period, we implement a hybrid method that applies the quasi-Newton algorithm for Gaussian process parameters and search the period/frequency parameter space over a dense grid. A large-scale, high-fidelity simulation is conducted to mimic the sampling quality of Mira light curves obtained by the M33 Synoptic Stellar Survey. The simulated data set is publicly available and can serve as a testbed for future evaluation of different period estimation methods. The semi-parametric model outperforms an existing algorithm on this simulated test data set as measured by period recovery rate and quality of the resulting period-luminosity relations.

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

A novel Gaussian-Sinc mixed basis set for electronic structure calculations

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

Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

2015-08-14

A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definablemore » and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H{sub 2}, O{sub 2}, and N{sub 2}, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.« less

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

Hill, J. Grant, E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu; Peterson, Kirk A., E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of themore » spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.« less

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

PubMed Central

2017-01-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac–Coulomb and Dirac–Coulomb–Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved. PMID:28595411

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

NASA Astrophysics Data System (ADS)

Jäger, Benjamin; Bich, Eckard

2017-06-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

Quality criteria for medical device registries: best practice approaches for improving patient safety - a systematic review of international experiences.

PubMed

Niederländer, Charlotte Susanne; Kriza, Christine; Kolominsky-Rabas, Peter

2017-01-01

As the benefit of medical device registries (MDRs) depends on their content and quality, it is important to ensure that MDRs have a robust and adequate structure to fulfill their objectives. However, no requirements are specified for the design and content of MDRs. The aim of this work is to analyze different MDRs in the field of implants and to give best practice recommendations for quality criteria regarding their design and development. Areas covered: A systematic literature search performed in databases (Medline, Cochrane Library, Scopus, Embase, CRD York), selected journals and websites identified 66 articles describing either a general MDR structure or the development process of specific registries. Extracted information about MDRs served as the basis for recommendations: MDRs should deliver a minimal data set and report information about the geographical area, data collection, numbers of patients enrolled, registry staff, and security and confidentiality of data. Expert commentary: Well-structured registries are a cornerstone of the regulatory process of medical devices and a major tool for decision makers. A future goal is to establish agreed minimal data sets for different devices - overcoming national borders. By establishing clear guidelines, the outcomes as well as registry comparability can be fundamentally improved.

[Study on "multi-dimensional structure and process dynamics quality control system" of Danshen infusion solution based on component structure theory].

PubMed

Feng, Liang; Zhang, Ming-Hua; Gu, Jun-Fei; Wang, Gui-You; Zhao, Zi-Yu; Jia, Xiao-Bin

2013-11-01

As traditional Chinese medicine (TCM) preparation products feature complex compounds and multiple preparation processes, the implementation of quality control in line with the characteristics of TCM preparation products provides a firm guarantee for the clinical efficacy and safety of TCM preparation products. Danshen infusion solution is a preparation commonly used in clinic, but its quality control is restricted to indexes of finished products, which can not guarantee its inherent quality. Our study group has proposed "multi-dimensional structure and process dynamics quality control system" on the basis of "component structure theory", for the purpose of controlling the quality of Danshen infusion solution at multiple levels and in multiple links from the efficacy-related material basis, the safety-related material basis, the characteristics of dosage form to the preparation process. This article, we bring forth new ideas and models to the quality control of TCM preparation products.

Committee on Veterinary Medicine at the Society for Medical Education: Skills Labs in Veterinary Medicine - a brief overview.

PubMed

Dilly, Marc; Gruber, Christian

2016-01-01

Since 2012, skills labs have been set up to teach practical skills at veterinary training facilities in the German-speaking world. In addition to didactic considerations, ethical points of view in terms of animal protection form the basis of the increasing significance of skills labs in veterinary medicine. Not least because of the quality standards in veterinary medicine training which apply across Europe, the link between veterinary medicine training facilities is particularly significant when it comes to the setting up and development of skills labs. The Committee on Veterinary Medicine is therefore not only interested in exchange and cooperation within veterinary medicine, but also sees an opportunity for mutual gain in the link with the Society for Medical Education Committee "Practical Skills".

An Automated Inpatient Split-dose Bowel Preparation System Improves Colonoscopy Quality and Reduces Repeat Procedures.

PubMed

Yadlapati, Rena; Johnston, Elyse R; Gluskin, Adam B; Gregory, Dyanna L; Cyrus, Rachel; Werth, Lindsay; Ciolino, Jody D; Grande, David P; Keswani, Rajesh N

2017-07-19

Inpatient colonoscopy preparations are often inadequate, compromising patient safety and procedure quality, while resulting in greater hospital costs. The aims of this study were to: (1) design and implement an electronic inpatient split-dose bowel preparation order set; (2) assess the intervention's impact upon preparation adequacy, repeated colonoscopies, hospital days, and costs. We conducted a single center prospective pragmatic quasiexperimental study of hospitalized adults undergoing colonoscopy. The experimental intervention was designed using DMAIC (define, measure, analyze, improve, and control) methodology. Prospective data collected over 12 months were compared with data from a historical preintervention cohort. The primary outcome was bowel preparation quality and secondary outcomes included number of repeated procedures, hospital days, and costs. On the basis of a Delphi method and DMAIC process, we created an electronic inpatient bowel preparation order set inclusive of a split-dose bowel preparation algorithm, automated orders for rescue medications, and nursing bowel preparation checks. The analysis data set included 969 patients, 445 (46%) in the postintervention group. The adequacy of bowel preparation significantly increased following intervention (86% vs. 43%; P<0.01) and proportion of repeated procedures decreased (2.0% vs. 4.6%; P=0.03). Mean hospital days from bowel preparation initiation to discharge decreased from 8.0 to 6.9 days (P=0.02). The intervention resulted in an estimated 1-year cost-savings of $46,076 based on a reduction in excess hospital days associated with repeated and delayed procedures. Our interdisciplinary initiative targeting inpatient colonoscopy preparations significantly improved quality and reduced repeat procedures, and hospital days. Other institutions should consider utilizing this framework to improve inpatient colonoscopy value.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies

PubMed Central

Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-01-01

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods’ performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. PMID:27993672

Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer

NASA Astrophysics Data System (ADS)

Hameed, Rabia; Khan, Afsar; van Mourik, Tanja

2018-05-01

B3LYP and MP2 calculations with the commonly-used 6-31+G(d) basis set predict qualitatively different structures for the Tyr-Gly conformer book1, which is the most stable conformer identified in a previous study. The structures differ mainly in the ψtyr Ramachandran angle (138° in the B3LYP structure and 120° in the MP2 structure). The causes for the discrepant structures are attributed to missing dispersion in the B3LYP calculations and large intramolecular BSSE in the MP2 calculations. The correct ψtyr value is estimated to be 130°. The MP2/6-31+G(d) profile identified an additional conformer, not present on the B3LYP surface, with a ψtyr value of 96° and a more folded structure. This minimum is, however, likely an artefact of large intramolecular BSSE values. We recommend the use of basis sets of at least quadruple-zeta quality in density functional theory (DFT), DFTaugmented with an empirical dispersion term (DFT-D) and second-order Møller-Plesset perturbation theory (MP2 ) calculations in cases where intramolecular BSSE is expected to be large.

Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.

PubMed

de Lira, Fábio Augusto M; Farias, Márcio de Souza; de Figueiredo, Antonio Florêncio; Gil, Fábio dos Santos; dos Santos, Marcos Antonio B; Malheiros, Bruno Veiga; Ferreira, João Elias V; Pinheiro, José Ciríaco; Treu-Filho, Oswaldo; Kondo, Rogério Toshiaki

2011-07-01

In a previous article, we used Hartree-Fock (HF) theory to study the piezoelectricity in BaTiO₃. In this paper, we applied the Douglas-Kroll-Hess second order scalar relativistic method to investigate the possible piezoelectric properties in the perovskite YFeO₃ structure, which has not yet been studied experimentally. The 30s20p13d and 31s21p17d Gaussian basis sets for the Fe (⁵D) and Y (²D) atoms, respectively, were built with the Generator Coordinate HF method. After contraction to [13s7p5d] and [13s8p7d], in combination with the 20s14p/6s4p basis set for the O (³P) atom from literature, they had their quality evaluated using calculations of the total and the orbital energies for the ²FeO⁺¹ and ¹YO⁺¹ fragments. The dipole moment, the total energy, and the total atomic charges in YFeO₃ in C(s) space group were calculated. The results and the analysis lead us to believe that the perovskite YFeO₃ does not present piezoelectric properties.

European union standards for tuberculosis care.

PubMed

Migliori, G B; Zellweger, J P; Abubakar, I; Ibraim, E; Caminero, J A; De Vries, G; D'Ambrosio, L; Centis, R; Sotgiu, G; Menegale, O; Kliiman, K; Aksamit, T; Cirillo, D M; Danilovits, M; Dara, M; Dheda, K; Dinh-Xuan, A T; Kluge, H; Lange, C; Leimane, V; Loddenkemper, R; Nicod, L P; Raviglione, M C; Spanevello, A; Thomsen, V Ø; Villar, M; Wanlin, M; Wedzicha, J A; Zumla, A; Blasi, F; Huitric, E; Sandgren, A; Manissero, D

2012-04-01

The European Centre for Disease Prevention and Control (ECDC) and the European Respiratory Society (ERS) jointly developed European Union Standards for Tuberculosis Care (ESTC) aimed at providing European Union (EU)-tailored standards for the diagnosis, treatment and prevention of tuberculosis (TB). The International Standards for TB Care (ISTC) were developed in the global context and are not always adapted to the EU setting and practices. The majority of EU countries have the resources and capacity to implement higher standards to further secure quality TB diagnosis, treatment and prevention. On this basis, the ESTC were developed as standards specifically tailored to the EU setting. A panel of 30 international experts, led by a writing group and the ERS and ECDC, identified and developed the 21 ESTC in the areas of diagnosis, treatment, HIV and comorbid conditions, and public health and prevention. The ISTCs formed the basis for the 21 standards, upon which additional EU adaptations and supplements were developed. These patient-centred standards are targeted to clinicians and public health workers, providing an easy-to-use resource, guiding through all required activities to ensure optimal diagnosis, treatment and prevention of TB. These will support EU health programmes to identify and develop optimal procedures for TB care, control and elimination.

The leap-frog effect of ring currents in benzene.

PubMed

Ligabue, Andrea; Soncini, Alessandro; Lazzeretti, Paolo

2002-03-06

Symmetry arguments show that the ring-current model proposed by Pauling, Lonsdale, and London to explain the enhanced diamagnetism of benzene is flawed by an intrinsic drawback. The minimal basis set of six atomic 2p orbitals taken into account to develop such a model is inherently insufficient to predict a paramagnetic contribution to the perpendicular component of magnetic susceptibility in planar ring systems such as benzene. Analogous considerations can be made for the hypothetical H(6) cyclic molecule. A model allowing for extended basis sets is necessary to rationalize the magnetism of aromatics. According to high-quality coupled Hartree-Fock calculations, the trajectories of the current density vector field induced by a magnetic field perpendicular to the skeletal plane of benzene in the pi electrons are noticeably different from those typical of a Larmor diamagnetic circulation, in that (i) significant deformation of the orbits from circular to hexagonal symmetry occurs, which is responsible for a paramagnetic contribution of pi electrons to the out-of-plane component of susceptibility, and (ii) a sizable component of the pi current density vector parallel to the inducing field is predicted. This causes a waving motion of pi electrons; streamlines are characterized by a "leap-frog effect".

Strategies for ensuring global consistency/comparability of water-quality data

USGS Publications Warehouse

Klein, J.M.

1999-01-01

In the past 20 years the water quality of the United States has improved remarkably-the waters are safer for drinking, swimming, and fishing. However, despite many accomplishments, it is still difficult to answer such basic questions as: 'How clean is the water?' and 'How is it changing over time?' These same questions exist on a global scale as well. In order to focus water-data issues in the United States, a national Intergovernmental Task Force on Monitoring Water Quality (ITFM) was initiated for public and private organizations, whereby key elements involved in data collection, analysis, storage, and management could be made consistent and comparable. The ITFM recommended and its members are implementing a nationwide strategy to improve water-quality monitoring, assessment, and reporting activities. The intent of this paper is to suggest that a voluntary effort be initiated to ensure the comparability and utility of hydrological data on a global basis. Consistent, long-term data sets that are comparable are necessary in order to formulate ideas regarding regional and global trends in water quantity and quality. The author recommends that a voluntary effort similar to the ITFM effort be utilized. The strategy proposed would involve voluntary representation from countries and international organizations (e.g. World Health Organization) involved in drinking-water assessments and/or ambient water-quality monitoring. Voluntary partnerships such as this will improve curability to reduce health risks and achieve a better return on public and private investments in monitoring, environmental protection, and natural resource management, and result in a collaborative process that will save millions of dollars.In this work it is suggested that a voluntary effort be initiated to ensure the comparability and utility of hydrological data on a global basis. The strategy proposed would involve voluntary representation from countries and international organizations involved in drinking-water assessments and/or ambient water-quality monitoring.

Increasing patient safety and efficiency in transfusion therapy using formal process definitions.

PubMed

Henneman, Elizabeth A; Avrunin, George S; Clarke, Lori A; Osterweil, Leon J; Andrzejewski, Chester; Merrigan, Karen; Cobleigh, Rachel; Frederick, Kimberly; Katz-Bassett, Ethan; Henneman, Philip L

2007-01-01

The administration of blood products is a common, resource-intensive, and potentially problem-prone area that may place patients at elevated risk in the clinical setting. Much of the emphasis in transfusion safety has been targeted toward quality control measures in laboratory settings where blood products are prepared for administration as well as in automation of certain laboratory processes. In contrast, the process of transfusing blood in the clinical setting (ie, at the point of care) has essentially remained unchanged over the past several decades. Many of the currently available methods for improving the quality and safety of blood transfusions in the clinical setting rely on informal process descriptions, such as flow charts and medical algorithms, to describe medical processes. These informal descriptions, although useful in presenting an overview of standard processes, can be ambiguous or incomplete. For example, they often describe only the standard process and leave out how to handle possible failures or exceptions. One alternative to these informal descriptions is to use formal process definitions, which can serve as the basis for a variety of analyses because these formal definitions offer precision in the representation of all possible ways that a process can be carried out in both standard and exceptional situations. Formal process definitions have not previously been used to describe and improve medical processes. The use of such formal definitions to prospectively identify potential error and improve the transfusion process has not previously been reported. The purpose of this article is to introduce the concept of formally defining processes and to describe how formal definitions of blood transfusion processes can be used to detect and correct transfusion process errors in ways not currently possible using existing quality improvement methods.

Policy and public health recommendations to promote the initiation and duration of breast-feeding in developed country settings.

PubMed

Dyson, Lisa; Renfrew, Mary J; McFadden, Alison; McCormick, Felicia; Herbert, Gill; Thomas, James

2010-01-01

To develop policy and public health recommendations for implementation at all levels by individuals and organisations working in, or related to, the field of breast-feeding promotion in developed country settings, where breast-feeding rates remain low. Two research phases, comprising (i) an assessment of the formal evidence base in developed country settings and (ii) a consultation with UK-based practitioners, service managers and commissioners, and representatives of service users. The evidence base included three systematic reviews and an Evidence Briefing. One hundred and ten studies evaluating an intervention in developed country settings were assessed for quality and awarded an overall quality rating. Studies with a poor quality rating were excluded. The resulting seventy studies examined twenty-five types of intervention for breast-feeding promotion. These formed the basis of the second consultation phase to develop the evidence-based interventions into recommendations for practice, which comprised (i) pilot consultation, (ii) electronic consultation, (iii) fieldwork meetings and (iv) workshops. Draft findings were synthesised for two rounds of stakeholder review conducted by the National Institute for Health and Clinical Excellence. Twenty-five recommendations emerged within three complementary and necessary categories, i.e. public health policy, mainstream clinical practice and local interventions. The need for national policy directives was clearly identified as a priority to address many of the barriers experienced by practitioners when trying to work across sectors, organisations and professional groups. Routine implementation of the WHO/UNICEF Baby Friendly Initiative across hospital and community services was recommended as core to breast-feeding promotion in the UK. A local mix of complementary interventions is also required.

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

PubMed

Manna, Debashree; Kesharwani, Manoj K; Sylvetsky, Nitai; Martin, Jan M L

2017-07-11

Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlated methods has been investigated in detail, both with and without counterpoise corrections. For the MP2 and CCSD-MP2 contributions, rapid basis set convergence observed with explicitly correlated methods is compared to conventional methods. However, conventional, orbital-based calculations are preferred for the calculation of the (T) term, since it does not benefit from F12. CCSD(F12*) converges somewhat faster with the basis set than CCSD-F12b for the CCSD-MP2 term. The performance of various DFT methods is also evaluated for the BEGDB data set, and results show that Head-Gordon's ωB97X-V and ωB97M-V functionals outperform all other DFT functionals. Counterpoise-corrected DSD-PBEP86 and raw DSD-PBEPBE-NL also perform well and are close to MP2 results. In the WATER27 data set, the anionic (deprotonated) water clusters exhibit unacceptably slow basis set convergence with the regular cc-pVnZ-F12 basis sets, which have only diffuse s and p functions. To overcome this, we have constructed modified basis sets, denoted aug-cc-pVnZ-F12 or aVnZ-F12, which have been augmented with diffuse functions on the higher angular momenta. The calculated final dissociation energies of BEGDB and WATER27 data sets are available in the Supporting Information. Our best calculated dissociation energies can be reproduced through n-body expansion, provided one pushes to the basis set and electron correlation limit for the two-body term; for the three-body term, post-MP2 contributions (particularly CCSD-MP2) are important for capturing the three-body dispersion effects. Terms beyond four-body can be adequately captured at the MP2-F12 level.

Machine-Learning Based Channel Quality and Stability Estimation for Stream-Based Multichannel Wireless Sensor Networks.

PubMed

Rehan, Waqas; Fischer, Stefan; Rehan, Maaz

2016-09-12

Wireless sensor networks (WSNs) have become more and more diversified and are today able to also support high data rate applications, such as multimedia. In this case, per-packet channel handshaking/switching may result in inducing additional overheads, such as energy consumption, delays and, therefore, data loss. One of the solutions is to perform stream-based channel allocation where channel handshaking is performed once before transmitting the whole data stream. Deciding stream-based channel allocation is more critical in case of multichannel WSNs where channels of different quality/stability are available and the wish for high performance requires sensor nodes to switch to the best among the available channels. In this work, we will focus on devising mechanisms that perform channel quality/stability estimation in order to improve the accommodation of stream-based communication in multichannel wireless sensor networks. For performing channel quality assessment, we have formulated a composite metric, which we call channel rank measurement (CRM), that can demarcate channels into good, intermediate and bad quality on the basis of the standard deviation of the received signal strength indicator (RSSI) and the average of the link quality indicator (LQI) of the received packets. CRM is then used to generate a data set for training a supervised machine learning-based algorithm (which we call Normal Equation based Channel quality prediction (NEC) algorithm) in such a way that it may perform instantaneous channel rank estimation of any channel. Subsequently, two robust extensions of the NEC algorithm are proposed (which we call Normal Equation based Weighted Moving Average Channel quality prediction (NEWMAC) algorithm and Normal Equation based Aggregate Maturity Criteria with Beta Tracking based Channel weight prediction (NEAMCBTC) algorithm), that can perform channel quality estimation on the basis of both current and past values of channel rank estimation. In the end, simulations are made using MATLAB, and the results show that the Extended version of NEAMCBTC algorithm (Ext-NEAMCBTC) outperforms the compared techniques in terms of channel quality and stability assessment. It also minimizes channel switching overheads (in terms of switching delays and energy consumption) for accommodating stream-based communication in multichannel WSNs.

Machine-Learning Based Channel Quality and Stability Estimation for Stream-Based Multichannel Wireless Sensor Networks

PubMed Central

Rehan, Waqas; Fischer, Stefan; Rehan, Maaz

2016-01-01

Wireless sensor networks (WSNs) have become more and more diversified and are today able to also support high data rate applications, such as multimedia. In this case, per-packet channel handshaking/switching may result in inducing additional overheads, such as energy consumption, delays and, therefore, data loss. One of the solutions is to perform stream-based channel allocation where channel handshaking is performed once before transmitting the whole data stream. Deciding stream-based channel allocation is more critical in case of multichannel WSNs where channels of different quality/stability are available and the wish for high performance requires sensor nodes to switch to the best among the available channels. In this work, we will focus on devising mechanisms that perform channel quality/stability estimation in order to improve the accommodation of stream-based communication in multichannel wireless sensor networks. For performing channel quality assessment, we have formulated a composite metric, which we call channel rank measurement (CRM), that can demarcate channels into good, intermediate and bad quality on the basis of the standard deviation of the received signal strength indicator (RSSI) and the average of the link quality indicator (LQI) of the received packets. CRM is then used to generate a data set for training a supervised machine learning-based algorithm (which we call Normal Equation based Channel quality prediction (NEC) algorithm) in such a way that it may perform instantaneous channel rank estimation of any channel. Subsequently, two robust extensions of the NEC algorithm are proposed (which we call Normal Equation based Weighted Moving Average Channel quality prediction (NEWMAC) algorithm and Normal Equation based Aggregate Maturity Criteria with Beta Tracking based Channel weight prediction (NEAMCBTC) algorithm), that can perform channel quality estimation on the basis of both current and past values of channel rank estimation. In the end, simulations are made using MATLAB, and the results show that the Extended version of NEAMCBTC algorithm (Ext-NEAMCBTC) outperforms the compared techniques in terms of channel quality and stability assessment. It also minimizes channel switching overheads (in terms of switching delays and energy consumption) for accommodating stream-based communication in multichannel WSNs. PMID:27626429

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

Making Quality Health Websites a National Public Health Priority: Toward Quality Standards.

PubMed

Devine, Theresa; Broderick, Jordan; Harris, Linda M; Wu, Huijuan; Hilfiker, Sandra Williams

2016-08-02

Most US adults have limited health literacy skills. They struggle to understand complex health information and services and to make informed health decisions. The Internet has quickly become one of the most popular places for people to search for information about their health, thereby making access to quality information on the Web a priority. However, there are no standardized criteria for evaluating Web-based health information. Every 10 years, the US Department of Health and Human Services' Office of Disease Prevention and Health Promotion (ODPHP) develops a set of measurable objectives for improving the health of the nation over the coming decade, known as Healthy People. There are two objectives in Healthy People 2020 related to website quality. The first is objective Health Communication and Health Information Technology (HC/HIT) 8.1: increase the proportion of health-related websites that meet 3 or more evaluation criteria for disclosing information that can be used to assess information reliability. The second is objective HC/HIT-8.2: increase the proportion of health-related websites that follow established usability principles. The ODPHP conducted a nationwide assessment of the quality of Web-based health information using the Healthy People 2020 objectives. The ODPHP aimed to establish (1) a standardized approach to defining and measuring the quality of health websites; (2) benchmarks for measurement; (3) baseline data points to capture the current status of website quality; and (4) targets to drive improvement. The ODPHP developed the National Quality Health Website Survey instrument to assess the quality of health-related websites. The ODPHP used this survey to review 100 top-ranked health-related websites in order to set baseline data points for these two objectives. The ODPHP then set targets to drive improvement by 2020. This study reviewed 100 health-related websites. For objective HC/HIT-8.1, a total of 58 out of 100 (58.0%) websites met 3 or more out of 6 reliability criteria. For objective HC/HIT-8.2, a total of 42 out of 100 (42.0%) websites followed 10 or more out of 19 established usability principles. On the basis of these baseline data points, ODPHP set targets for the year 2020 that meet the minimal statistical significance-increasing objective HC/HIT-8.1 data point to 70.5% and objective HC/HIT-8.2 data point to 55.7%. This research is a critical first step in evaluating the quality of Web-based health information. The criteria proposed by ODPHP provide methods to assess website quality for professionals designing, developing, and managing health-related websites. The criteria, baseline data, and targets are valuable tools for driving quality improvement.

Making Quality Health Websites a National Public Health Priority: Toward Quality Standards

PubMed Central

2016-01-01

Background Most US adults have limited health literacy skills. They struggle to understand complex health information and services and to make informed health decisions. The Internet has quickly become one of the most popular places for people to search for information about their health, thereby making access to quality information on the Web a priority. However, there are no standardized criteria for evaluating Web-based health information. Every 10 years, the US Department of Health and Human Services' Office of Disease Prevention and Health Promotion (ODPHP) develops a set of measurable objectives for improving the health of the nation over the coming decade, known as Healthy People. There are two objectives in Healthy People 2020 related to website quality. The first is objective Health Communication and Health Information Technology (HC/HIT) 8.1: increase the proportion of health-related websites that meet 3 or more evaluation criteria for disclosing information that can be used to assess information reliability. The second is objective HC/HIT-8.2: increase the proportion of health-related websites that follow established usability principles. Objective The ODPHP conducted a nationwide assessment of the quality of Web-based health information using the Healthy People 2020 objectives. The ODPHP aimed to establish (1) a standardized approach to defining and measuring the quality of health websites; (2) benchmarks for measurement; (3) baseline data points to capture the current status of website quality; and (4) targets to drive improvement. Methods The ODPHP developed the National Quality Health Website Survey instrument to assess the quality of health-related websites. The ODPHP used this survey to review 100 top-ranked health-related websites in order to set baseline data points for these two objectives. The ODPHP then set targets to drive improvement by 2020. Results This study reviewed 100 health-related websites. For objective HC/HIT-8.1, a total of 58 out of 100 (58.0%) websites met 3 or more out of 6 reliability criteria. For objective HC/HIT-8.2, a total of 42 out of 100 (42.0%) websites followed 10 or more out of 19 established usability principles. On the basis of these baseline data points, ODPHP set targets for the year 2020 that meet the minimal statistical significance—increasing objective HC/HIT-8.1 data point to 70.5% and objective HC/HIT-8.2 data point to 55.7%. Conclusions This research is a critical first step in evaluating the quality of Web-based health information. The criteria proposed by ODPHP provide methods to assess website quality for professionals designing, developing, and managing health-related websites. The criteria, baseline data, and targets are valuable tools for driving quality improvement. PMID:27485512

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

A new basis set for molecular bending degrees of freedom.

PubMed

Jutier, Laurent

2010-07-21

We present a new basis set as an alternative to Legendre polynomials for the variational treatment of bending vibrational degrees of freedom in order to highly reduce the number of basis functions. This basis set is inspired from the harmonic oscillator eigenfunctions but is defined for a bending angle in the range theta in [0:pi]. The aim is to bring the basis functions closer to the final (ro)vibronic wave functions nature. Our methodology is extended to complicated potential energy surfaces, such as quasilinearity or multiequilibrium geometries, by using several free parameters in the basis functions. These parameters allow several density maxima, linear or not, around which the basis functions will be mainly located. Divergences at linearity in integral computations are resolved as generalized Legendre polynomials. All integral computations required for the evaluation of molecular Hamiltonian matrix elements are given for both discrete variable representation and finite basis representation. Convergence tests for the low energy vibronic states of HCCH(++), HCCH(+), and HCCS are presented.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use of the 3C(D) Ansatz is preferred for MP2-F12 CBS extrapolations. Optimal values of the geminal Slater exponent are presented for the diagonal, fixed amplitude Ansatz in MP2-F12 calculations, and these are also recommended for CCSD-F12b calculations.

42 CFR 476.72 - Review of the quality of care of risk-basis health maintenance organizations and competitive...

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 4 2011-10-01 2011-10-01 false Review of the quality of care of risk-basis health maintenance organizations and competitive medical plans. 476.72 Section 476.72 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) QUALITY IMPROVEMENT...

A dynamic water-quality modeling framework for the Neuse River estuary, North Carolina

USGS Publications Warehouse

Bales, Jerad D.; Robbins, Jeanne C.

1999-01-01

As a result of fish kills in the Neuse River estuary in 1995, nutrient reduction strategies were developed for point and nonpoint sources in the basin. However, because of the interannual variability in the natural system and the resulting complex hydrologic-nutrient inter- actions, it is difficult to detect through a short-term observational program the effects of management activities on Neuse River estuary water quality and aquatic health. A properly constructed water-quality model can be used to evaluate some of the potential effects of manage- ment actions on estuarine water quality. Such a model can be used to predict estuarine response to present and proposed nutrient strategies under the same set of meteorological and hydrologic conditions, thus removing the vagaries of weather and streamflow from the analysis. A two-dimensional, laterally averaged hydrodynamic and water-quality modeling framework was developed for the Neuse River estuary by using previously collected data. Development of the modeling framework consisted of (1) computational grid development, (2) assembly of data for model boundary conditions and model testing, (3) selection of initial values of model parameters, and (4) limited model testing. The model domain extends from Streets Ferry to Oriental, N.C., includes seven lateral embayments that have continual exchange with the main- stem of the estuary, three point-source discharges, and three tributary streams. Thirty-five computational segments represent the mainstem of the estuary, and the entire framework contains a total of 60 computa- tional segments. Each computational cell is 0.5 meter thick; segment lengths range from 500 meters to 7,125 meters. Data that were used to develop the modeling framework were collected during March through October 1991 and represent the most comprehensive data set available prior to 1997. Most of the data were collected by the North Carolina Division of Water Quality, the University of North Carolina Institute of Marine Sciences, and the U.S. Geological Survey. Limitations in the modeling framework were clearly identified. These limitations formed the basis for a set of suggestions to refine the Neuse River estuary water-quality model.

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

Means, Variability and Trends of Precipitation in the Global Climate as Determined by the 25-year GEWEWGPCP Data Set

NASA Technical Reports Server (NTRS)

Adler, R. F.; Gu, G.; Curtis, S.; Huffman, G. J.

2004-01-01

The Global Precipitation Climatology Project (GPCP) 25-year precipitation data set is used as a basis to evaluate the mean state, variability and trends (or inter-decadal changes) of global and regional scales of precipitation. The uncertainties of these characteristics of the data set are evaluated by examination of other, parallel data sets and examination of shorter periods with higher quality data (e.g., TRMM). The global and regional means are assessed for uncertainty by comparing with other satellite and gauge data sets, both globally and regionally. The GPCP global mean of 2.6 mdday is divided into values of ocean and land and major latitude bands (Tropics, mid-latitudes, etc.). Seasonal variations globally and by region are shown and uncertainties estimated. The variability of precipitation year-to-year is shown to be related to ENS0 variations and volcanoes and is evaluated in relation to the overall lack of a significant global trend. The GPCP data set necessarily has a heterogeneous time series of input data sources, so part of the assessment described above is to test the initial results for potential influence by major data boundaries in the record.

Assessment of Patient Empowerment - A Systematic Review of Measures

PubMed Central

Barr, Paul J.; Scholl, Isabelle; Bravo, Paulina; Faber, Marjan J.; Elwyn, Glyn; McAllister, Marion

2015-01-01

Background Patient empowerment has gained considerable importance but uncertainty remains about the best way to define and measure it. The validity of empirical findings depends on the quality of measures used. This systematic review aims to provide an overview of studies assessing psychometric properties of questionnaires purporting to capture patient empowerment, evaluate the methodological quality of these studies and assess the psychometric properties of measures identified. Methods Electronic searches in five databases were combined with reference tracking of included articles. Peer-reviewed articles reporting psychometric testing of empowerment measures for adult patients in French, German, English, Portuguese and Spanish were included. Study characteristics, constructs operationalised and psychometric properties were extracted. The quality of study design, methods and reporting was assessed using the COSMIN checklist. The quality of psychometric properties was assessed using Terwee’s 2007 criteria. Findings 30 studies on 19 measures were included. Six measures are generic, while 13 were developed for a specific condition (N=4) or specialty (N=9). Most studies tested measures in English (N=17) or Swedish (N=6). Sample sizes of included studies varied from N=35 to N=8261. A range of patient empowerment constructs was operationalised in included measures. These were classified into four domains: patient states, experiences and capacities; patient actions and behaviours; patient self-determination within the healthcare relationship and patient skills development. Quality assessment revealed several flaws in methodological study quality with COSMIN scores mainly fair or poor. The overall quality of psychometric properties of included measures was intermediate to positive. Certain psychometric properties were not tested for most measures. Discussion Findings provide a basis from which to develop consensus on a core set of patient empowerment constructs and for further work to develop a (set of) appropriately validated measure(s) to capture this. The methodological quality of psychometric studies could be improved by adhering to published quality criteria. PMID:25970618

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

Quality Indicators for Global Benchmarking of Localized Prostate Cancer Management.

PubMed

Sampurno, Fanny; Zheng, Jia; Di Stefano, Lydia; Millar, Jeremy L; Foster, Claire; Fuedea, Ferran; Higano, Celestia; Hulan, Hartwig; Mark, Stephen; Moore, Caroline; Richardson, Alison; Sullivan, Frank; Wenger, Neil S; Wittmann, Daniela; Evans, Sue

2018-03-01

We sought to develop a core set of clinical indicators to enable international benchmarking of localized prostate cancer management using data available in the TrueNTH (True North) Global Registry. An international expert panel completed an online survey and participated in a face to face meeting. Participants included 3 urologists, 3 radiation oncologists, 2 psychologists, 1 medical oncologist, 1 nurse and 1 epidemiologist with prostate cancer expertise from a total of 7 countries. Current guidelines on prostate cancer treatment and potential quality indicators were identified from a literature review. These potential indicators were refined and developed through a modified Delphi process during which each panelist independently and repeatedly rated each indicator based on importance (satisfying the indicator demonstrated a provision of high quality care) and feasibility (the likelihood that data used to construct the indicator could be collected at a population level). The main outcome measure was items with panel agreement indicted by a disagreement index less 1, median importance 8.5 or greater and median feasibility 9 or greater. The expert panel endorsed 33 indicators. Seven of these 33 prostate cancer quality indicators assessed care relating to diagnosis, 7 assessed primary treatment, 1 assessed salvage treatment and 18 assessed health outcomes. We developed a set of quality indicators to measure prostate cancer care using numerous international evidence-based clinical guidelines. These indicators will be pilot tested in the TrueNTH Global Registry. Reports comparing indicator performance will subsequently be distributed to groups at participating sites with the purpose of improving the consistency and quality of prostate cancer management on a global basis. Copyright © 2018 American Urological Association Education and Research, Inc. Published by Elsevier Inc. All rights reserved.

Effects of future climate and land use scenarios on riverine source water quality.

PubMed

Delpla, Ianis; Rodriguez, Manuel J

2014-09-15

Surface water quality is particularly sensitive to land use practices and climatic events that affect its catchment. The relative influence of a set of watershed characteristics (climate, land use, morphology and pedology) and climatic variables on two key water quality parameters (turbidity and fecal coliforms (FC)) was examined in 24 eastern Canadian catchments at various spatial scales (1 km, 5 km, 10 km and the entire catchment). A regression analysis revealed that the entire catchment was a better predictor of water quality. Based on this information, linear mixed effect models for predicting turbidity and FC levels were developed. A set of land use and climate scenarios was considered and applied within the water quality models. Four land use scenarios (no change, same rate of variation, optimistic and pessimistic) and three climate change scenarios (B1, A1B and A2) were tested and variations for the near future (2025) were assessed and compared to the reference period (2000). Climate change impacts on water quality remained low annually for this time horizon (turbidity: +1.5%, FC: +1.6%, A2 scenario). On the other hand, the influence of land use changes appeared to predominate. Significant benefits for both parameters could be expected following the optimistic scenario (turbidity: -16.4%, FC: -6.3%; p < 0.05). However, pessimistic land use scenario led to significant increases on an annual basis (turbidity: +11.6%, FC: +15.2%; p < 0.05). Additional simulations conducted for the late 21st century (2090) revealed that climate change impacts could become equivalent to those modeled for land use for this horizon. Copyright © 2014 Elsevier B.V. All rights reserved.

Green Campus initiative and its impacts on quality of life of stakeholders in Green and Non-Green Campus universities.

PubMed

Tiyarattanachai, Ronnachai; Hollmann, Nicholas M

2016-01-01

In 2010, Universitas Indonesia (UI) developed the UI GreenMetric World University Ranking for universities to share information about their sustainability practices. This ranking system was well aligned with the basis of Sustainability for Higher Education. The scoring system can also be used as a guideline for universities to achieve sustainability in their campuses. Since its first launch, more universities around the world have increasingly participated in the ranking system including many universities in Thailand. This study compared perception of stakeholders in Green Campus and Non-Green Campus universities in Thailand regarding stakeholders' satisfaction on sustainability practices and perceived quality of life at their campuses. The results showed that stakeholders at the studied Green Campus University were more satisfied and had significantly better perceived quality of life compared to stakeholders from the studied Non-Green Campus university. The results suggested that universities should adopt the criteria set in the UI GreenMetric World University Ranking to achieve better sustainability in their campuses and improve quality of life of their stakeholders.

Evaluating Individual Students' Perceptions of Instructional Quality: An Investigation of their Factor Structure, Measurement Invariance, and Relations to Educational Outcomes.

PubMed

Scherer, Ronny; Nilsen, Trude; Jansen, Malte

2016-01-01

Students' perceptions of instructional quality are among the most important criteria for evaluating teaching effectiveness. The present study evaluates different latent variable modeling approaches (confirmatory factor analysis, exploratory structural equation modeling, and bifactor modeling), which are used to describe these individual perceptions with respect to their factor structure, measurement invariance, and the relations to selected educational outcomes (achievement, self-concept, and motivation in mathematics). On the basis of the Programme for International Student Assessment (PISA) 2012 large-scale data sets of Australia, Canada, and the USA (N = 26,746 students), we find support for the distinction between three factors of individual students' perceptions and full measurement invariance across countries for all modeling approaches. In this regard, bifactor exploratory structural equation modeling outperformed alternative approaches with respect to model fit. Our findings reveal significant relations to the educational outcomes. This study synthesizes different modeling approaches of individual students' perceptions of instructional quality and provides insights into the nature of these perceptions from an individual differences perspective. Implications for the measurement and modeling of individually perceived instructional quality are discussed.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies.

PubMed

Liu, Jia; Duffy, Ben A; Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-02-15

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods' performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. Copyright © 2016 Elsevier Inc. All rights reserved.

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

PubMed

Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

2016-01-01

This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction

NASA Technical Reports Server (NTRS)

Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.

1979-01-01

The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

Quantum-mechanical calculations of magnesium aspartate arginine structure and spectroscopic characteristics

NASA Astrophysics Data System (ADS)

Marcoin, W.; Pasterny, K.; Wrzalik, R.

2005-05-01

Theoretical calculations of magnesium aspartate-arginine (Mg[Asp-Arg]) structure and spectroscopic characteristics have been performed in the gas phase with the GAUSSIAN 98 software package using density functional theory (DFT) at the B3PW91 level. The 6-31+G* basis set was selected due to their reasonable quality and size. The comparison with corresponding results for magnesium aspartate-glycine (Mg[Asp-Gly]) is presented. NMR and IR measurements were carried out and obtained experimental 1H and 13C chemical shifts and IR spectra are compared with calculated spectral parameters.

Accurate ab initio quartic force fields for borane and BeH2

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.

1992-01-01

The quartic force fields of BH3 and BeH2 have been computed ab initio using an augmented coupled cluster (CCSD(T)) method and basis sets of spdf and spdfg quality. For BH3, the computed spectroscopic constants are in very good agreement with recent experimental data, and definitively confirm misassignments in some older work, in agreement with recent ab initio studies. Using the computed spectroscopic constants, the rovibrational partition function for both molecules has been constructed using a modified direct numerical summation algorithm, and JANAF-style thermochemical tables are presented.

Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

NASA Astrophysics Data System (ADS)

van Hoeve, Miriam D.; Klobukowski, Mariusz

2018-03-01

Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin-orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.

High-resolution geological mapping at 3D Environments: A case study from the fold-and-thrust belt in northern Taiwan

NASA Astrophysics Data System (ADS)

Chan, Y. C.; Shih, N. C.; Hsieh, Y. C.

2016-12-01

Geologic maps have provided fundamental information for many scientific and engineering applications in human societies. Geologic maps directly influence the reliability of research results or the robustness of engineering projects. In the past, geologic maps were mainly produced by field geologists through direct field investigations and 2D topographic maps. However, the quality of traditional geologic maps was significantly compromised by field conditions, particularly, when the map area is covered by heavy forest canopies. Recent developments in airborne LiDAR technology may virtually remove trees or buildings, thus, providing a useful data set for improving geological mapping. Because high-quality topographic information still needs to be interpreted in terms of geology, there are many fundamental questions regarding how to best apply the data set for high-resolution geological mapping. In this study, we aim to test the quality and reliability of high-resolution geologic maps produced by recent technological methods through an example from the fold-and-thrust belt in northern Taiwan. We performed the geological mapping by applying the LiDAR-derived DEM, self-developed program tools and many layers of relevant information at interactive 3D environments. Our mapping results indicate that the proposed methods will considerably improve the quality and consistency of the geologic maps. The study also shows that in order to gain consistent mapping results, future high-resolution geologic maps should be produced at interactive 3D environments on the basis of existing geologic maps.

Telemetric system for hydrology and water quality monitoring in watersheds of northern New Mexico, USA.

PubMed

Meyer, Michael L; Huey, Greg M

2006-05-01

This study utilized telemetric systems to sample microbes and pathogens in forest, burned forest, rangeland, and urban watersheds to assess surface water quality in northern New Mexico. Four sites included remote mountainous watersheds, prairie rangelands, and a small urban area. The telemetric system was linked to dataloggers with automated event monitoring equipment to monitor discharge, turbidity, electrical conductivity, water temperature, and rainfall during base flow and storm events. Site data stored in dataloggers was uploaded to one of three types of telemetry: 1) radio in rangeland and urban settings; 2) a conventional phone/modem system with a modem positioned at the urban/forest interface; and 3) a satellite system used in a remote mountainous burned forest watershed. The major variables affecting selection of each system were site access, distance, technology, and cost. The systems were compared based on operation and cost. Utilization of telecommunications systems in this varied geographic area facilitated the gathering of hydrologic and water quality data on a timely basis.

Continuous improvement of the quality reporting system of a medium-size company

NASA Astrophysics Data System (ADS)

Hawkins, Anthony; Onuh, Spencer

2001-10-01

Many companies are faced with quality improvement issues on a daily basis but their response to this problem varies. This paper discusses the improvement in the defect reporting system at a medium sized manufacturing company following the appointment of an experienced, motivated, design engineer to be dedicated to that task. It sets out the situation that the engineer inherited and details the changes that were incorporated; it assesses which were successful and which failed. Following a survey of current literature, it was seen that there is little written specifically on the subject of audited defect reporting. It is felt that this study goes some way to filling that void. A successful survey of engineering companies in Southern Hampshire reinforces the principle findings, that the emphasising of the Check part of Demming's Plan-Do-Check-Act cycle is a novel approach to the Quality Improvement Process, and that it has reduced the cost of rework by an audited 80% in a period of two years.

Software metrics: The key to quality software on the NCC project

NASA Technical Reports Server (NTRS)

Burns, Patricia J.

1993-01-01

Network Control Center (NCC) Project metrics are captured during the implementation and testing phases of the NCCDS software development lifecycle. The metrics data collection and reporting function has interfaces with all elements of the NCC project. Close collaboration with all project elements has resulted in the development of a defined and repeatable set of metrics processes. The resulting data are used to plan and monitor release activities on a weekly basis. The use of graphical outputs facilitates the interpretation of progress and status. The successful application of metrics throughout the NCC project has been instrumental in the delivery of quality software. The use of metrics on the NCC Project supports the needs of the technical and managerial staff. This paper describes the project, the functions supported by metrics, the data that are collected and reported, how the data are used, and the improvements in the quality of deliverable software since the metrics processes and products have been in use.

Little shop of errors: an innovative simulation patient safety workshop for community health care professionals.

PubMed

Tupper, Judith B; Pearson, Karen B; Meinersmann, Krista M; Dvorak, Jean

2013-06-01

Continuing education for health care workers is an important mechanism for maintaining patient safety and high-quality health care. Interdisciplinary continuing education that incorporates simulation can be an effective teaching strategy for improving patient safety. Health care professionals who attended a recent Patient Safety Academy had the opportunity to experience firsthand a simulated situation that included many potential patient safety errors. This high-fidelity activity combined the best practice components of a simulation and a collaborative experience that promoted interdisciplinary communication and learning. Participants were challenged to see, learn, and experience "ah-ha" moments of insight as a basis for error reduction and quality improvement. This innovative interdisciplinary educational training method can be offered in place of traditional lecture or online instruction in any facility, hospital, nursing home, or community care setting. Copyright 2013, SLACK Incorporated.

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

The effects of egg and diacetyl tartaric acid esters of monoglycerides addition on gluten-free sorghum bread quality

USDA-ARS?s Scientific Manuscript database

The impact of whole egg addition (as is) at 20, 25, or 30% (flour basis) on sorghum bread quality was evaluated. The use of the antistaling agent diacetyl tartaric acid esters of monoglycerides (DATEM) at 0.5% (flour basis) at each of the egg addition levels was also studied. Evaluated quality facto...

"Going the Extra Mile in Downscaling: Why Downscaling is not ...

EPA Pesticide Factsheets

This presentation provides an example of doing additional work for preprocessing global climate model data for use in regional climate modeling simulations with the Weather Research and Forecasting (WRF) model. In this presentation, results from 15 months of downscaling the Community Earth System Model (CESM) were shown, both using the out-of-the-box downscaling of CESM and also with a modification to setting the inland lake temperatures. The National Exposure Research Laboratory (NERL) Atmospheric Modeling and Analysis Division (AMAD) conducts research in support of EPA mission to protect human health and the environment. AMAD research program is engaged in developing and evaluating predictive atmospheric models on all spatial and temporal scales for forecasting the air quality and for assessing changes in air quality and air pollutant exposures, as affected by changes in ecosystem management and regulatory decisions. AMAD is responsible for providing a sound scientific and technical basis for regulatory policies based on air quality models to improve ambient air quality. The models developed by AMAD are being used by EPA, NOAA, and the air pollution community in understanding and forecasting not only the magnitude of the air pollution problem, but also in developing emission control policies and regulations for air quality improvements.

Satellite-aided evaluation of population exposure to air pollution

USGS Publications Warehouse

Todd, William J.; George, Anthony J.; Bryant, Nevin A.

1979-01-01

The Clean Air Act Amendments of 1977 set schedules for states to implement regional, spatial assessments of air quality impacts. Accordingly, the U.S. Environmental Protection Agency recently published guidelines for quantifying population exposure to adverse air quality impact by using air quality and population data by census tracts. Our research complements the EPA guidelines in that it demonstrates the ability to determine population exposure to air pollution through computer processing that utilizes Landsat satellite-derived land use information. Three variables-a 1985 estimate of total suspended particulates for 2-km2 grid cells, Landsat-derived residential land cover data for 0.45-ha cells, and population totals for census tracts-were spatially registered and cross-tabulated to produce tabular and map products illustrating relative air quality exposure for residential population by 2-km2 cells. It would cost $20,000 to replicate our analysis for an area similar in size to the 4000-km2 Portland area. Once completed, the spatially fine, computer-compatible air quality and population data are amenable to the timely and efficient generation of population-at-risk tabular and map information on a continuous or periodic basis.

A mapping review of international guidance on the management and care of amyotrophic lateral sclerosis (ALS).

PubMed

Janssens, Astrid I W A; Ruytings, Marijke; Al-Chalabi, Ammar; Chio, Adriano; Hardiman, Orla; Mcdermott, Christopher J; Meyer, Thomas; Mora, Gabriele; Van Damme, Philip; Van Den Berg, Leonard H; Vanhaecht, Kris; Winkler, Andrea S; Sermeus, Walter

2016-01-01

Management of ALS is suboptimal. Consequently, quality improvement interventions are needed to improve ALS care. An evidence-based insight into how patients should be managed is essential when developing quality improvement interventions. Therefore, this study aimed to map, categorize and summarize international guidance on the management and care of ALS and to identify gaps in this guidance by means of a mapping review. Literature was searched for clinical practice guidelines, quality indicators and evidence-based clinical summaries. A content analysis and meta-synthesis of the included literature was performed. Interventions and outcomes used in the management and care of ALS were identified and categorized. Furthermore, the amount of guidance underpinning these interventions and outcomes was analysed. Six clinical practice guidelines, one set of quality indicators and three evidence-based clinical summaries were identified. The results demonstrated that certain domains in ALS care, mainly disease-specific domains such as breathing and swallowing, are extensively addressed in the literature whereas other subjects, such as care coordination, receive little attention. In conclusion, this mapping review provides a scientific basis for targeting and developing the clinical content of a quality improvement intervention for the management of ALS.

On the basis set convergence of electron–electron entanglement measures: helium-like systems

PubMed Central

Hofer, Thomas S.

2013-01-01

A systematic investigation of three different electron–electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li+ and Be2+ using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one–electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li+ and Be2+. In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used. PMID:24790952

On the basis set convergence of electron-electron entanglement measures: helium-like systems.

PubMed

Hofer, Thomas S

2013-01-01

A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

[The development of an instrument for the "evaluation of hospices from the bereaved family members perspective"].

PubMed

Lohe, Mandy; Zimmermann, Manja; Luderer, Christiane; Sadowski, Katharina

2011-06-01

Inpatient hospice settings as facilities of health services are obliged to the quality assurance and internal quality development in Germany. The meaning of the patient's satisfaction as one of the indirect indicators for the judgement of nursing and care quality is indisputable by now. However, a subjective evaluation of the hospices by guests is practically and ethically problematic. An alternative approach is to investigate the views of bereaved relatives and close friends after the guest's death. The present article describes the development of an inventory for the evaluation of inpatient hospice settings from the bereaved relatives' point of view in order to examine the satisfaction of family members with the end-of-life care their loved ones received. With help of the inventory the question should be answered how family members judge the end-of-life care which was given to them and their late family members by the hospice. The construction of the questions results from the basis of existing concepts to the assessment of the end-of-life care and an analysis of all identified instruments to the evaluation of inpatient hospice settings from the perspective of bereaved relatives. The development of the questionnaire enclosed the formation of an item pool, the item choice, the critical discussion of the questions in the body of experts as well as a standardised and cognitive pretest beside a comprehensive literature research. A five-dimension questionnaire was developed that integrates physical, psychological, social, spiritual, and organisational aspects of the care at the end of life. The instrument encompasses 53 items, predominantly closed questions.

Orbital-Dependent Density Functionals for Chemical Catalysis

DTIC Science & Technology

2014-10-17

noncollinear density functional theory to show that the low-spin state of Mn3 in a model of the oxygen -evolving complex of photosystem II avoids...DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc- pV5Z-DK basis set for oxygen ) and to nonrelativistic all...cc-pV5Z basis set for oxygen ). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic

Electric dipole moment of diatomic molecules by configuration interaction. IV.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency.

PubMed

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-21

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

NASA Astrophysics Data System (ADS)

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-01

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Finite Nuclei in the Quark-Meson Coupling Model.

PubMed

Stone, J R; Guichon, P A M; Reinhard, P G; Thomas, A W

2016-03-04

We report the first use of the effective quark-meson coupling (QMC) energy density functional (EDF), derived from a quark model of hadron structure, to study a broad range of ground state properties of even-even nuclei across the periodic table in the nonrelativistic Hartree-Fock+BCS framework. The novelty of the QMC model is that the nuclear medium effects are treated through modification of the internal structure of the nucleon. The density dependence is microscopically derived and the spin-orbit term arises naturally. The QMC EDF depends on a single set of four adjustable parameters having a clear physics basis. When applied to diverse ground state data the QMC EDF already produces, in its present simple form, overall agreement with experiment of a quality comparable to a representative Skyrme EDF. There exist, however, multiple Skyrme parameter sets, frequently tailored to describe selected nuclear phenomena. The QMC EDF set of fewer parameters, derived in this work, is not open to such variation, chosen set being applied, without adjustment, to both the properties of finite nuclei and nuclear matter.

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol-1 of the experimental value using the largest basis set considered. The qualitative features of the H2CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended.

Primary health care and general practice attachment: establishing an undergraduate teaching network in rural Greek health centers.

PubMed

Smyrnakis, Emmanouil; Gavana, Magda; Kondilis, Elias; Giannakopoulos, Stathis; Panos, Alexandros; Chainoglou, Athanasia; Stardeli, Thomai; Kavaka, Niki; Benos, Alexis

2013-01-01

Exposure of undergraduate medical students to general practice and community healthcare services is common practice in the international medical curricula. Nevertheless, proponents of the hospital and biotechnology based paradigm, which is still dominant within the medical academic environment, question both the scope and the setting of this training procedure. Regarding the latter, the quality of teaching is often questioned in settings such as rural primary health centers, where health professionals have neither incentives nor accredited training skills. Therefore, the success of community based medical education depends substantially on the procedures implemented to involve non-academic staff as clinical teachers. This report describes the steps taken by the Aristotle University of Thessaloniki (AUTH) Medical School to establish and maintain a Rural Primary Health Care (PHC) Teaching Network in order to implement community oriented PHC and GP undergraduate medical education. A multi-professional teachers' network of healthcare staff, working in Rural Primary Health Centers, has been chosen, in order to expose students to the holistic approach of PHC. The enrollment of teachers to the Teaching Network was solely on a voluntary basis. The novelty of this procedure is that each professional is approached personally, instead through the Health Center (HC) that usually offers this service as a package in similar activities. In an attempt to attract health professionals committed to medical education, a self-selection procedure was adopted. Collaboration with the medical school was established but it was characterized by the School's inability to compensate teachers. A series of 'Training the Trainers' seminars were completed during the first implementation period in order to enhance the awareness of health professionals regarding undergraduate teaching in PHC; to present the educational needs of medical students; to expose them to the principles of medical teaching; and to strengthen their communication skills. Setting up sustainable community oriented medical education activities in a more or less unfriendly environment is a difficult task that calls for wisely selected functional steps. Pilot educational activities determine the quality of the implemented programs by evaluating difficulties and constraints. Recruiting teachers on a voluntary basis proved to be critical in enhancing the quality of this educational activity, and overcoming distance constraints. The educational activities which were offered created a homogenous group of PHC teachers with explicit educational aims and objectives.

Water quality guidelines for the Great Barrier Reef World Heritage Area: a basis for development and preliminary values.

PubMed

Moss, Andrew; Brodie, Jon; Furnas, Miles

2005-01-01

The Australian and New Zealand Guidelines for Fresh and Marine Water Quality (ANZECC Guidelines) provide default national guideline values for a wide range of indicators of relevance to the protection of the ecological condition of natural waters. However, the ANZECC Guidelines also place a strong emphasis on the need to develop more locally relevant guidelines. Using a structured framework, this paper explores indicators and regional data sets that can be used to develop more locally relevant guidelines for the Great Barrier Reef World Heritage Area (GBRWHA). The paper focuses on the water quality impacts of adjacent catchments on the GBRWHA with the key stressors addressed being nutrients, sediments and agricultural chemicals. Indicators relevant to these stressors are discussed including both physico-chemical pressure indicators and biological condition indicators. Where adequate data sets are available, guideline values are proposed. Generally, data were much more readily available for physico-chemical pressure indicators than for biological condition indicators. Specifically, guideline values are proposed for the major nutrients nitrogen (N) and phosphorus (P) and for chlorophyll-a. More limited guidelines are proposed for sediment related indicators. For most agricultural chemicals, the ANZECC Guidelines are likely to remain the default of choice for some time but it is noted that there is data in the literature that could be used to develop more locally relevant guidelines.

Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

NASA Astrophysics Data System (ADS)

Varandas, António J. C.

2018-04-01

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

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

McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com; Research School of Chemistry, Australian National University, Canberra

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or verymore » large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.« less

Quantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules

DTIC Science & Technology

2003-03-01

Data for CO Final Energy Charge Mult Basis Set (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE 0 1 DVZ -112.6850703739 2.02121 -1 2 DVZ...Energy Charge Mult Basis Set (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE 0 1 DVZ -363.7341927429 0.617643 -1 2 DVZ -363.7114852831 0 3 DVZ...Input Geometry Output Geometry Basis Set Final Energy (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE -1 2 O-C-Si Linear O-C-Si Linear DZV -401.5363

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

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

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.

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

De Jong, Wibe A.; Harrison, Robert J.; Dixon, David A.

A parallel implementation of the spin-free one-electron Douglas-Kroll(-Hess) Hamiltonian (DKH) in NWChem is discussed. An efficient and accurate method to calculate DKH gradients is introduced. It is shown that the use of standard (non-relativistic) contracted basis set can produce erroneous results for elements beyond the first row elements. The generation of DKH contracted cc-pVXZ (X = D, T, Q, 5) basis sets for H, He, B - Ne, Al - Ar, and Ga - Br will be discussed.

PERIOD ESTIMATION FOR SPARSELY SAMPLED QUASI-PERIODIC LIGHT CURVES APPLIED TO MIRAS

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

He, Shiyuan; Huang, Jianhua Z.; Long, James

2016-12-01

We develop a nonlinear semi-parametric Gaussian process model to estimate periods of Miras with sparsely sampled light curves. The model uses a sinusoidal basis for the periodic variation and a Gaussian process for the stochastic changes. We use maximum likelihood to estimate the period and the parameters of the Gaussian process, while integrating out the effects of other nuisance parameters in the model with respect to a suitable prior distribution obtained from earlier studies. Since the likelihood is highly multimodal for period, we implement a hybrid method that applies the quasi-Newton algorithm for Gaussian process parameters and search the period/frequencymore » parameter space over a dense grid. A large-scale, high-fidelity simulation is conducted to mimic the sampling quality of Mira light curves obtained by the M33 Synoptic Stellar Survey. The simulated data set is publicly available and can serve as a testbed for future evaluation of different period estimation methods. The semi-parametric model outperforms an existing algorithm on this simulated test data set as measured by period recovery rate and quality of the resulting period–luminosity relations.« less

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

European Union Standards for Tuberculosis Care

PubMed Central

Migliori, G.B.; Zellweger, J.P.; Abubakar, I.; Ibraim, E.; Caminero, J.A.; De Vries, G.; D'Ambrosio, L.; Centis, R.; Sotgiu, G.; Menegale, O.; Kliiman, K.; Aksamit, T.; Cirillo, D.M.; Danilovits, M.; Dara, M.; Dheda, K.; Dinh-Xuan, A.T.; Kluge, H.; Lange, C.; Leimane, V.; Loddenkemper, R.; Nicod, L.P.; Raviglione, M.C.; Spanevello, A.; Thomsen, V.Ø.; Villar, M.; Wanlin, M.; Wedzicha, J.A.; Zumla, A.; Blasi, F.; Huitric, E.; Sandgren, A.; Manissero, D.

2012-01-01

The European Centre for Disease Prevention and Control (ECDC) and the European Respiratory Society (ERS) jointly developed European Union Standards for Tuberculosis Care (ESTC) aimed at providing European Union (EU)-tailored standards for the diagnosis, treatment and prevention of tuberculosis (TB). The International Standards for TB Care (ISTC) were developed in the global context and are not always adapted to the EU setting and practices. The majority of EU countries have the resources and capacity to implement higher standards to further secure quality TB diagnosis, treatment and prevention. On this basis, the ESTC were developed as standards specifically tailored to the EU setting. A panel of 30 international experts, led by a writing group and the ERS and ECDC, identified and developed the 21 ESTC in the areas of diagnosis, treatment, HIV and comorbid conditions, and public health and prevention. The ISTCs formed the basis for the 21 standards, upon which additional EU adaptations and supplements were developed. These patient-centred standards are targeted to clinicians and public health workers, providing an easy-to-use resource, guiding through all required activities to ensure optimal diagnosis, treatment and prevention of TB. These will support EU health programmes to identify and develop optimal procedures for TB care, control and elimination. PMID:22467723

Data-quality measures for stakeholder-implemented watershed-monitoring programs

USGS Publications Warehouse

Greve, Adrienne I.

2002-01-01

Community-based watershed groups, many of which collect environmental data, have steadily increased in number over the last decade. The data generated by these programs are often underutilized due to uncertainty in the quality of data produced. The incorporation of data-quality measures into stakeholder monitoring programs lends statistical validity to data. Data-quality measures are divided into three steps: quality assurance, quality control, and quality assessment. The quality-assurance step attempts to control sources of error that cannot be directly quantified. This step is part of the design phase of a monitoring program and includes clearly defined, quantifiable objectives, sampling sites that meet the objectives, standardized protocols for sample collection, and standardized laboratory methods. Quality control (QC) is the collection of samples to assess the magnitude of error in a data set due to sampling, processing, transport, and analysis. In order to design a QC sampling program, a series of issues needs to be considered: (1) potential sources of error, (2) the type of QC samples, (3) inference space, (4) the number of QC samples, and (5) the distribution of the QC samples. Quality assessment is the process of evaluating quality-assurance measures and analyzing the QC data in order to interpret the environmental data. Quality assessment has two parts: one that is conducted on an ongoing basis as the monitoring program is running, and one that is conducted during the analysis of environmental data. The discussion of the data-quality measures is followed by an example of their application to a monitoring program in the Big Thompson River watershed of northern Colorado.

Untrained consumer assessment of the eating quality of beef: 1. A single composite score can predict beef quality grades.

PubMed

Bonny, S P F; Hocquette, J-F; Pethick, D W; Legrand, I; Wierzbicki, J; Allen, P; Farmer, L J; Polkinghorne, R J; Gardner, G E

2017-08-01

Quantifying consumer responses to beef across a broad range of demographics, nationalities and cooking methods is vitally important for any system evaluating beef eating quality. On the basis of previous work, it was expected that consumer scores would be highly accurate in determining quality grades for beef, thereby providing evidence that such a technique could be used to form the basis of and eating quality grading system for beef. Following the Australian MSA (Meat Standards Australia) testing protocols, over 19 000 consumers from Northern Ireland, Poland, Ireland, France and Australia tasted cooked beef samples, then allocated them to a quality grade; unsatisfactory, good-every-day, better-than-every-day and premium. The consumers also scored beef samples for tenderness, juiciness, flavour-liking and overall-liking. The beef was sourced from all countries involved in the study and cooked by four different cooking methods and to three different degrees of doneness, with each experimental group in the study consisting of a single cooking doneness within a cooking method for each country. For each experimental group, and for the data set as a whole, a linear discriminant function was calculated, using the four sensory scores which were used to predict the quality grade. This process was repeated using two conglomerate scores which are derived from weighting and combining the consumer sensory scores for tenderness, juiciness, flavour-liking and overall-liking, the original meat quality 4 score (oMQ4) (0.4, 0.1, 0.2, 0.3) and current meat quality 4 score (cMQ4) (0.3, 0.1, 0.3, 0.3). From the results of these analyses, the optimal weightings of the sensory scores to generate an 'ideal meat quality 4 score (MQ4)' for each country were calculated, and the MQ4 values that reflected the boundaries between the four quality grades were determined. The oMQ4 weightings were far more accurate in categorising European meat samples than the cMQ4 weightings, highlighting that tenderness is more important than flavour to the consumer when determining quality. The accuracy of the discriminant analysis to predict the consumer scored quality grades was similar across all consumer groups, 68%, and similar to previously reported values. These results demonstrate that this technique, as used in the MSA system, could be used to predict consumer assessment of beef eating quality and therefore to underpin a commercial eating quality guarantee for all European consumers.

The Global Streamflow Indices and Metadata Archive (GSIM) - Part 2: Quality control, time-series indices and homogeneity assessment

NASA Astrophysics Data System (ADS)

Gudmundsson, Lukas; Do, Hong Xuan; Leonard, Michael; Westra, Seth

2018-04-01

This is Part 2 of a two-paper series presenting the Global Streamflow Indices and Metadata Archive (GSIM), which is a collection of daily streamflow observations at more than 30 000 stations around the world. While Part 1 (Do et al., 2018a) describes the data collection process as well as the generation of auxiliary catchment data (e.g. catchment boundary, land cover, mean climate), Part 2 introduces a set of quality controlled time-series indices representing (i) the water balance, (ii) the seasonal cycle, (iii) low flows and (iv) floods. To this end we first consider the quality of individual daily records using a combination of quality flags from data providers and automated screening methods. Subsequently, streamflow time-series indices are computed for yearly, seasonal and monthly resolution. The paper provides a generalized assessment of the homogeneity of all generated streamflow time-series indices, which can be used to select time series that are suitable for a specific task. The newly generated global set of streamflow time-series indices is made freely available with an digital object identifier at https://doi.pangaea.de/10.1594/PANGAEA.887470 and is expected to foster global freshwater research, by acting as a ground truth for model validation or as a basis for assessing the role of human impacts on the terrestrial water cycle. It is hoped that a renewed interest in streamflow data at the global scale will foster efforts in the systematic assessment of data quality and provide momentum to overcome administrative barriers that lead to inconsistencies in global collections of relevant hydrological observations.

Does the choice of mobile C-arms lead to a reduction of the intraoperative radiation dose?

PubMed

Richter, P H; Steinbrener, J; Schicho, A; Gebhard, F

2016-08-01

Mobile C-arm imaging is commonly used in operating rooms worldwide. Especially in orthopaedic surgery, intraoperative C-arms are used on a daily basis. Because of new minimally-invasive surgical procedures a development in intraoperative imaging is required. The purpose of this article is investigate if the choice of mobile C-arms with flat panel detector technology (Siemens Cios Alpha and Ziehm Vision RFD) influences image quality and dose using standard, commercially available test devices. For a total of four clinical application settings, two zoom formats, and all dose levels provided, the transmission dose was measured and representative images were recorded for each test device. The data was scored by four observers to assess low contrast and spatial resolution performance. The results were converted to a relative image quality figure allowing for a direct image quality and dose comparison of the two systems. For one test device, the Cios Alpha system achieved equivalent (within the inter-observer standard error) or better low contrast resolution scores at significantly lower dose levels, while the results of the other test device suggested that both systems achieved similar image quality at the same dose. The Cios Alpha system achieved equivalent or better spatial resolution at significantly lower dose for all application settings except for Cardiac, where a comparable spatial resolution was achieved at the same dose. The correct choice of a mobile C-arm is very important, because it can lead to a reduction of the intraoperative radiation dose without negative effects on image quality. This can be a big advantage to reduce intraoperative radiation not only for the patient but also for the entire OR-team. Copyright © 2016. Published by Elsevier Ltd.

No need for external orthogonality in subsystem density-functional theory.

PubMed

Unsleber, Jan P; Neugebauer, Johannes; Jacob, Christoph R

2016-08-03

Recent reports on the necessity of using externally orthogonal orbitals in subsystem density-functional theory (SDFT) [Annu. Rep. Comput. Chem., 8, 2012, 53; J. Phys. Chem. A, 118, 2014, 9182] are re-investigated. We show that in the basis-set limit, supermolecular Kohn-Sham-DFT (KS-DFT) densities can exactly be represented as a sum of subsystem densities, even if the subsystem orbitals are not externally orthogonal. This is illustrated using both an analytical example and in basis-set free numerical calculations for an atomic test case. We further show that even with finite basis sets, SDFT calculations using accurate reconstructed potentials can closely approach the supermolecular KS-DFT density, and that the deviations between SDFT and KS-DFT decrease as the basis-set limit is approached. Our results demonstrate that formally, there is no need to enforce external orthogonality in SDFT, even though this might be a useful strategy when developing projection-based DFT embedding schemes.

Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

PubMed

Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

2015-10-13

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.

Image reconstruction in higher dimensions: myocardial perfusion imaging of tracer dynamics with cardiac motion due to deformation and respiration

DOE PAGES

Shrestha, Uttam M.; Seo, Youngho; Botvinick, Elias H.; ...

2015-10-09

Myocardial perfusion imaging (MPI) using slow rotating large field of view cameras requires spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration. In vivo, MPI contains additional degrees of freedom involving unavoidable motion of the heart due to quasiperiodic beating and the effects of respiration, which can severely degrade the quality of the images. This work develops a technique for a single photon emission computed tomography (SPECT) that reconstructs the distribution of the radiotracer concentration in the myocardium using a tensor product of different sets of basis functions that approximately describe the spatiotemporal variationmore » of the radiotracer concentration and the motion of the heart. In this study the temporal B-spline basis functions are chosen to reflect the dynamics of the radiotracer, while the intrinsic deformation and the extrinsic motion of the heart are described by a product of a discrete set of Gaussian basis functions. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it deforms due to cardiac beating, and is displaced due to respiratory motion. We find these results are compared with the conventional 4D-spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. The higher dimensional reconstruction method proposed here improves bias, yet the signal-to-noise ratio (SNR) decreases slightly due to redistribution of the counts over the cardiac-respiratory gates. Finally, there is a trade-off between the number of gates and the number of projections per gate to achieve high contrast images.« less

Image reconstruction in higher dimensions: myocardial perfusion imaging of tracer dynamics with cardiac motion due to deformation and respiration

NASA Astrophysics Data System (ADS)

Shrestha, Uttam M.; Seo, Youngho; Botvinick, Elias H.; Gullberg, Grant T.

2015-11-01

Myocardial perfusion imaging (MPI) using slow rotating large field of view cameras requires spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration. In vivo, MPI contains additional degrees of freedom involving unavoidable motion of the heart due to quasiperiodic beating and the effects of respiration, which can severely degrade the quality of the images. This work develops a technique for a single photon emission computed tomography (SPECT) that reconstructs the distribution of the radiotracer concentration in the myocardium using a tensor product of different sets of basis functions that approximately describe the spatiotemporal variation of the radiotracer concentration and the motion of the heart. In this study the temporal B-spline basis functions are chosen to reflect the dynamics of the radiotracer, while the intrinsic deformation and the extrinsic motion of the heart are described by a product of a discrete set of Gaussian basis functions. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it deforms due to cardiac beating, and is displaced due to respiratory motion. These results are compared with the conventional 4D-spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. The higher dimensional reconstruction method proposed here improves bias, yet the signal-to-noise ratio (SNR) decreases slightly due to redistribution of the counts over the cardiac-respiratory gates. Additionally, there is a trade-off between the number of gates and the number of projections per gate to achieve high contrast images.

Image reconstruction in higher dimensions: myocardial perfusion imaging of tracer dynamics with cardiac motion due to deformation and respiration

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

Shrestha, Uttam M.; Seo, Youngho; Botvinick, Elias H.

Myocardial perfusion imaging (MPI) using slow rotating large field of view cameras requires spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration. In vivo, MPI contains additional degrees of freedom involving unavoidable motion of the heart due to quasiperiodic beating and the effects of respiration, which can severely degrade the quality of the images. This work develops a technique for a single photon emission computed tomography (SPECT) that reconstructs the distribution of the radiotracer concentration in the myocardium using a tensor product of different sets of basis functions that approximately describe the spatiotemporal variationmore » of the radiotracer concentration and the motion of the heart. In this study the temporal B-spline basis functions are chosen to reflect the dynamics of the radiotracer, while the intrinsic deformation and the extrinsic motion of the heart are described by a product of a discrete set of Gaussian basis functions. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it deforms due to cardiac beating, and is displaced due to respiratory motion. We find these results are compared with the conventional 4D-spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. The higher dimensional reconstruction method proposed here improves bias, yet the signal-to-noise ratio (SNR) decreases slightly due to redistribution of the counts over the cardiac-respiratory gates. Finally, there is a trade-off between the number of gates and the number of projections per gate to achieve high contrast images.« less

Image reconstruction in higher dimensions: myocardial perfusion imaging of tracer dynamics with cardiac motion due to deformation and respiration.

PubMed

Shrestha, Uttam M; Seo, Youngho; Botvinick, Elias H; Gullberg, Grant T

2015-11-07

Myocardial perfusion imaging (MPI) using slow rotating large field of view cameras requires spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration. In vivo, MPI contains additional degrees of freedom involving unavoidable motion of the heart due to quasiperiodic beating and the effects of respiration, which can severely degrade the quality of the images. This work develops a technique for a single photon emission computed tomography (SPECT) that reconstructs the distribution of the radiotracer concentration in the myocardium using a tensor product of different sets of basis functions that approximately describe the spatiotemporal variation of the radiotracer concentration and the motion of the heart. In this study the temporal B-spline basis functions are chosen to reflect the dynamics of the radiotracer, while the intrinsic deformation and the extrinsic motion of the heart are described by a product of a discrete set of Gaussian basis functions. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it deforms due to cardiac beating, and is displaced due to respiratory motion. These results are compared with the conventional 4D-spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. The higher dimensional reconstruction method proposed here improves bias, yet the signal-to-noise ratio (SNR) decreases slightly due to redistribution of the counts over the cardiac-respiratory gates. Additionally, there is a trade-off between the number of gates and the number of projections per gate to achieve high contrast images.

ANITA Air Monitoring on the International Space Station: Results Compared to Other Measurements

NASA Technical Reports Server (NTRS)

Honne, A.; Schumann-Olsen, H.; Kaspersen, K.; Limero, T.; Macatangay, A.; Mosebach, H.; Kampf, D.; Mudgett, P. D.; James, J. T.; Tan, G.;

Numerical judgments by chimpanzees (Pan troglodytes) in a token economy.

PubMed

Beran, Michael J; Evans, Theodore A; Hoyle, Daniel

2011-04-01

We presented four chimpanzees with a series of tasks that involved comparing two token sets or comparing a token set to a quantity of food. Selected tokens could be exchanged for food items on a one-to-one basis. Chimpanzees successfully selected the larger numerical set for comparisons of 1 to 5 items when both sets were visible and when sets were presented through one-by-one addition of tokens into two opaque containers. Two of four chimpanzees used the number of tokens and food items to guide responding in all conditions, rather than relying on token color, size, total amount, or duration of set presentation. These results demonstrate that judgments of simultaneous and sequential sets of stimuli are made by some chimpanzees on the basis of the numerousness of sets rather than other non-numerical dimensions. The tokens were treated as equivalent to food items on the basis of their numerousness, and the chimpanzees maximized reward by choosing the larger number of items in all situations.

Rational Density Functional Selection Using Game Theory.

PubMed

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

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

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

Syntactic and Semantic Validation without a Metadata Management System

NASA Technical Reports Server (NTRS)

Pollack, Janine; Gokey, Christopher D.; Kendig, David; Olsen, Lola; Wharton, Stephen W. (Technical Monitor)

2001-01-01

The ability to maintain quality information is essential to securing the confidence in any system for which the information serves as a data source. NASA's Global Change Master Directory (GCMD), an online Earth science data locator, holds over 9000 data set descriptions and is in a constant state of flux as metadata are created and updated on a daily basis. In such a system, the importance of maintaining the consistency and integrity of these-metadata is crucial. The GCMD has developed a metadata management system utilizing XML, controlled vocabulary, and Java technologies to ensure the metadata not only adhere to valid syntax, but also exhibit proper semantics.

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

PubMed

Plasser, Felix; Mewes, Stefanie A; Dreuw, Andreas; González, Leticia

2017-11-14

High-level multireference computations on electronically excited and charged states of tetracene are performed, and the results are analyzed using an extensive wave function analysis toolbox that has been newly implemented in the Molcas program package. Aside from verifying the strong effect of dynamic correlation, this study reveals an unexpected critical influence of the atomic orbital basis set. It is shown that different polarized double-ζ basis sets produce significantly different results for energies, densities, and overall wave functions, with the best performance obtained for the atomic natural orbital (ANO) basis set by Pierloot et al. Strikingly, the ANO basis set not only reproduces the energies but also performs exceptionally well in terms of describing the diffuseness of the different states and of their attachment/detachment densities. This study, thus, not only underlines the fact that diffuse basis functions are needed for an accurate description of the electronic wave functions but also shows that, at least for the present example, it is enough to include them implicitly in the contraction scheme.

The Harmonizing Outcome Measures for Eczema (HOME) roadmap: a methodological framework to develop core sets of outcome measurements in dermatology.

PubMed

Schmitt, Jochen; Apfelbacher, Christian; Spuls, Phyllis I; Thomas, Kim S; Simpson, Eric L; Furue, Masutaka; Chalmers, Joanne; Williams, Hywel C

2015-01-01

Core outcome sets (COSs) are consensus-derived minimum sets of outcomes to be assessed in a specific situation. COSs are being increasingly developed to limit outcome-reporting bias, allow comparisons across trials, and strengthen clinical decision making. Despite the increasing interest in outcomes research, methods to develop COSs have not yet been standardized. The aim of this paper is to present the Harmonizing Outcomes Measures for Eczema (HOME) roadmap for the development and implementation of COSs, which was developed on the basis of our experience in the standardization of outcome measurements for atopic eczema. Following the establishment of a panel representing all relevant stakeholders and a research team experienced in outcomes research, the scope and setting of the core set should be defined. The next steps are the definition of a core set of outcome domains such as symptoms or quality of life, followed by the identification or development and validation of appropriate outcome measurement instruments to measure these core domains. Finally, the consented COS needs to be disseminated, implemented, and reviewed. We believe that the HOME roadmap is a useful methodological framework to develop COSs in dermatology, with the ultimate goal of better decision making and promoting patient-centered health care.

Consensus on Quality Indicators of Postgraduate Medical E-Learning: Delphi Study

PubMed Central

Walsh, Kieran; Westerman, Michiel; Scheele, Fedde

2018-01-01

Background The progressive use of e-learning in postgraduate medical education calls for useful quality indicators. Many evaluation tools exist. However, these are diversely used and their empirical foundation is often lacking. Objective We aimed to identify an empirically founded set of quality indicators to set the bar for “good enough” e-learning. Methods We performed a Delphi procedure with a group of 13 international education experts and 10 experienced users of e-learning. The questionnaire started with 57 items. These items were the result of a previous literature review and focus group study performed with experts and users. Consensus was met when a rate of agreement of more than two-thirds was achieved. Results In the first round, the participants accepted 37 items of the 57 as important, reached no consensus on 20, and added 15 new items. In the second round, we added the comments from the first round to the items on which there was no consensus and added the 15 new items. After this round, a total of 72 items were addressed and, of these, 37 items were accepted and 34 were rejected due to lack of consensus. Conclusions This study produced a list of 37 items that can form the basis of an evaluation tool to evaluate postgraduate medical e-learning. This is, to our knowledge, the first time that quality indicators for postgraduate medical e-learning have been defined and validated. The next step is to create and validate an e-learning evaluation tool from these items. PMID:29699970

QFD emphasis of IME design

NASA Astrophysics Data System (ADS)

Erickson, C. M.; Martinez, A.

1993-06-01

The 1992 Integrated Modular Engine (IME) design concept, proposed to the Air Force Space Systems Division as a candidate for a National Launch System (NLS) upper stage, emphasized a detailed Quality Functional Deployment (QFD) procedure which set the basis for its final selection. With a list of engine requirements defined and prioritized by the customer, a QFD procedure was implemented where the characteristics of a number of engine and component configurations were assessed for degree of requirement satisfaction. The QFD process emphasized operability, cost, reliability and performance, with relative importance specified by the customer. Existing technology and near-term advanced technology were surveyed to achieve the required design strategies. In the process, advanced nozzles, advanced turbomachinery, valves, controls, and operational procedures were evaluated. The integrated arrangement of three conventional bell nozzle thrust chambers with two advanced turbopump sets selected as the configuration meeting all requirements was rated significantly ahead of the other candidates, including the Aerospike and horizontal flow nozzle configurations.

Progress Towards Deriving an Improved Long-Term Global Solar Resource

NASA Technical Reports Server (NTRS)

Cox, Stephen J.; Mikovitz, J. Colleen; Zhang, Taiping; Sorlie, Susan; Stackhouse, Paul W., Jr.; Perez, Richard; Hemker, Karl, Jr.; Schlemmer, James; Kivalov, Sergey; Renne, David;

Linear scaling computation of the Fock matrix. VI. Data parallel computation of the exchange-correlation matrix

NASA Astrophysics Data System (ADS)

Gan, Chee Kwan; Challacombe, Matt

2003-05-01

Recently, early onset linear scaling computation of the exchange-correlation matrix has been achieved using hierarchical cubature [J. Chem. Phys. 113, 10037 (2000)]. Hierarchical cubature differs from other methods in that the integration grid is adaptive and purely Cartesian, which allows for a straightforward domain decomposition in parallel computations; the volume enclosing the entire grid may be simply divided into a number of nonoverlapping boxes. In our data parallel approach, each box requires only a fraction of the total density to perform the necessary numerical integrations due to the finite extent of Gaussian-orbital basis sets. This inherent data locality may be exploited to reduce communications between processors as well as to avoid memory and copy overheads associated with data replication. Although the hierarchical cubature grid is Cartesian, naive boxing leads to irregular work loads due to strong spatial variations of the grid and the electron density. In this paper we describe equal time partitioning, which employs time measurement of the smallest sub-volumes (corresponding to the primitive cubature rule) to load balance grid-work for the next self-consistent-field iteration. After start-up from a heuristic center of mass partitioning, equal time partitioning exploits smooth variation of the density and grid between iterations to achieve load balance. With the 3-21G basis set and a medium quality grid, equal time partitioning applied to taxol (62 heavy atoms) attained a speedup of 61 out of 64 processors, while for a 110 molecule water cluster at standard density it achieved a speedup of 113 out of 128. The efficiency of equal time partitioning applied to hierarchical cubature improves as the grid work per processor increases. With a fine grid and the 6-311G(df,p) basis set, calculations on the 26 atom molecule α-pinene achieved a parallel efficiency better than 99% with 64 processors. For more coarse grained calculations, superlinear speedups are found to result from reduced computational complexity associated with data parallelism.

The Anharmonic Force Field of Ethylene, C2H4, by Means of Accurate Ab Initio Calculations

NASA Technical Reports Server (NTRS)

Martin, Jan M. L.; Lee, Timothy J.; Taylor, Peter R.; Francois, Jean-Pierre; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The quartic force field of ethylene, C2H4, has been calculated ab initio using augmented coupled cluster, CCSD(T), methods and correlation consistent basis sets of spdf quality. For the C-12 isotopomers C2H4, C2H3D, H2CCD2, cis-C2H2D2, trans-C2H2D2, C2HD3, and C2D4, all fundamentals could be reproduced to better than 10 per centimeter, except for three cases of severe Fermi type 1 resonance. The problem with these three bands is identified as a systematic overestimate of the Kiij Fermi resonance constants by a factor of two or more; if this is corrected for, the predicted fundamentals come into excellent agreement with experiment. No such systematic overestimate is seen for Fermi type 2 resonances. Our computed harmonic frequencies suggest a thorough revision of the accepted experimentally derived values. Our computed and empirically corrected re geometry differs substantially from experimentally derived values: both the predicted rz geometry and the ground-state rotational constants are, however, in excellent agreement with experiment, suggesting revision of the older values. Anharmonicity constants agree well with experiment for stretches, but differ substantially for stretch-bend interaction constants, due to equality constraints in the experimental analysis that do not hold. Improved criteria for detecting Fermi and Coriolis resonances are proposed and found to work well, contrary to the established method based on harmonic frequency differences that fails to detect several important resonances for C2H4 and its isotopomers. Surprisingly good results are obtained with a small spd basis at the CCSD(T) level. The well-documented strong basis set effect on the v8 out-of-plane motion is present to a much lesser extent when correlation-optimized polarization functions are used. Complete sets of anharmonic, rovibrational coupling, and centrifugal distortion constants for the isotopomers are available as supplementary material to the paper.

Conformational Analysis of Free and Bound Retinoic Acid

PubMed Central

Fu, Zheng; Li, Xue; Merz, Kenneth M.

2012-01-01

The conformational profiles of unbound all-trans and 9-cis retinoic acid (RA) have been determined using classical and quantum mechanical calculations. Sixty-six all-trans-RA (ATRA) and forty-eight 9-cis-RA energy minimum conformers were identified via HF/6-31G* geometry optimizations in vacuo. Their relative conformational energies were estimated utilizing the M06, M06-2x and MP2 methods combined with the 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets, as well as complete basis set MP2 extrapolations using the latter two basis sets. Single-point energy calculations performed with the M06-2x density functional were found to yield similar results to MP2/CBS for the low-energy retinoic acid conformations. Not unexpectedly, the conformational propensities of retinoic acid were governed by the orientation and arrangement of the torsion angles associated with the polyene tail. We also used previously reported QM/MM X-ray refinement results on four ATRA-protein crystal structures plus one newly refined 9-cis-RA complex (PDB ID 1XDK) in order to investigate the conformational preferences of bound retinoic acid. In the re-refined RA conformers the conjugated double bonds are nearly coplanar, which is consistent with the global minimum identified by the Omega/QM method rather than the corresponding crystallographically determined conformations given in the PDB. Consequently, a 91.3% average reduction of the local strain energy in the gas phase, as well as 92.1% in PCM solvent, was observed using the QM/MM refined structures versus the PDB deposited RA conformations. These results thus demonstrate that our QM/MM X-ray refinement approach can significantly enhance the quality of X-ray crystal structures refined by conventional refinement protocols, thereby providing reliable drug-target structural information for use in structure-based drug discovery applications. PMID:22844234

Evaluating Individual Students' Perceptions of Instructional Quality: An Investigation of their Factor Structure, Measurement Invariance, and Relations to Educational Outcomes

PubMed Central

Scherer, Ronny; Nilsen, Trude; Jansen, Malte

2016-01-01

Students' perceptions of instructional quality are among the most important criteria for evaluating teaching effectiveness. The present study evaluates different latent variable modeling approaches (confirmatory factor analysis, exploratory structural equation modeling, and bifactor modeling), which are used to describe these individual perceptions with respect to their factor structure, measurement invariance, and the relations to selected educational outcomes (achievement, self-concept, and motivation in mathematics). On the basis of the Programme for International Student Assessment (PISA) 2012 large-scale data sets of Australia, Canada, and the USA (N = 26,746 students), we find support for the distinction between three factors of individual students' perceptions and full measurement invariance across countries for all modeling approaches. In this regard, bifactor exploratory structural equation modeling outperformed alternative approaches with respect to model fit. Our findings reveal significant relations to the educational outcomes. This study synthesizes different modeling approaches of individual students' perceptions of instructional quality and provides insights into the nature of these perceptions from an individual differences perspective. Implications for the measurement and modeling of individually perceived instructional quality are discussed. PMID:26903917

Development of low postural tone compensatory patterns in children - theoretical basis.

PubMed

Gogola, Anna; Saulicz, Edward; Kuszewski, Michał; Matyja, Małgorzata; Myśliwiec, Andrzej

2014-01-01

Neurological literature indicates the existence of children with low postural tone without association with central nervous system damage. This fact induces to think about mechanisms, which allow these children to maintain upright posture. There is a suspicion that compensatory mechanism included in this process, enables to achieve upright posture, but at expense of body posture quality. Observations of children's developmental stages caused determination of some postural tone area, which comprise both children with normotonia and with low postural tone without characteristics of central nervous system (CNS) damage. Set of specific qualities allows determination of two types of low postural tone: spastoidal and atetoidal type. Spastoidal type is characterized by deep trunk muscles (local) low postural tone compensated by excessive tension of superficial muscles (global). Atetoidal type includes children with low postural tone in both deep and superficial muscles. At inefficient active subsystem, verticalization proceeds at excessive use of passive subsystem qualities, that is meniscus, ligament, bone shape, and muscles passive features. From neurodevelopmental point of view compensatory mechanisms can be used in children with low postural tone in order to achieve upright posture, but at expense of body posture quality.

On designing for quality

NASA Technical Reports Server (NTRS)

Vajingortin, L. D.; Roisman, W. P.

1991-01-01

The problem of ensuring the required quality of products and/or technological processes often becomes more difficult due to the fact that there is not general theory of determining the optimal sets of value of the primary factors, i.e., of the output parameters of the parts and units comprising an object and ensuring the correspondence of the object's parameters to the quality requirements. This is the main reason for the amount of time taken to finish complex vital article. To create this theory, one has to overcome a number of difficulties and to solve the following tasks: the creation of reliable and stable mathematical models showing the influence of the primary factors on the output parameters; finding a new technique of assigning tolerances for primary factors with regard to economical, technological, and other criteria, the technique being based on the solution of the main problem; well reasoned assignment of nominal values for primary factors which serve as the basis for creating tolerances. Each of the above listed tasks is of independent importance. An attempt is made to give solutions for this problem. The above problem dealing with quality ensuring an mathematically formalized aspect is called the multiple inverse problem.

The quest to standardize hemodialysis care.

PubMed

Hegbrant, Jörgen; Gentile, Giorgio; Strippoli, Giovanni F M

2011-01-01

A large global dialysis provider's core activities include providing dialysis care with excellent quality, ensuring a low variability across the clinic network and ensuring strong focus on patient safety. In this article, we summarize the pertinent components of the quality assurance and safety program of the Diaverum Renal Services Group. Concerning medical performance, the key components of a successful quality program are setting treatment targets; implementing evidence-based guidelines and clinical protocols; consistently, regularly, prospectively and accurately collecting data from all clinics in the network; processing collected data to provide feedback to clinics in a timely manner, incorporating information on interclinic and intercountry variations; and revising targets, guidelines and clinical protocols based on sound scientific data. The key activities for ensuring patient safety include a standardized approach to education, i.e. a uniform education program including control of theoretical knowledge and clinical competencies; implementation of clinical policies and procedures in the organization in order to reduce variability and potential defects in clinic practice; and auditing of clinical practice on a regular basis. By applying a standardized and systematic continuous quality improvement approach throughout the entire organization, it has been possible for Diaverum to progressively improve medical performance and ensure patient safety. Copyright © 2011 S. Karger AG, Basel.

Prioritizing Measures of Digital Patient Engagement: A Delphi Expert Panel Study

PubMed Central

2017-01-01

Background Establishing a validated scale of patient engagement through use of information technology (ie, digital patient engagement) is the first step to understanding its role in health and health care quality, outcomes, and efficient implementation by health care providers and systems. Objective The aim of this study was to develop and prioritize measures of digital patient engagement based on patients’ use of the US Department of Veterans Affairs (VA)’s MyHealtheVet (MHV) portal, focusing on the MHV/Blue Button and Secure Messaging functions. Methods We aligned two models from the information systems and organizational behavior literatures to create a theory-based model of digital patient engagement. On the basis of this model, we conducted ten key informant interviews to identify potential measures from existing VA studies and consolidated the measures. We then conducted three rounds of modified Delphi rating by 12 national eHealth experts via Web-based surveys to prioritize the measures. Results All 12 experts completed the study’s three rounds of modified Delphi ratings, resulting in two sets of final candidate measures representing digital patient engagement for Secure Messaging (58 measures) and MHV/Blue Button (71 measures). These measure sets map to Donabedian’s three types of quality measures: (1) antecedents (eg, patient demographics); (2) processes (eg, a novel measure of Web-based care quality); and (3) outcomes (eg, patient engagement). Conclusions This national expert panel study using a modified Delphi technique prioritized candidate measures to assess digital patient engagement through patients’ use of VA’s My HealtheVet portal. The process yielded two robust measures sets prepared for future piloting and validation in surveys among Veterans. PMID:28550008

Prioritizing Measures of Digital Patient Engagement: A Delphi Expert Panel Study.

PubMed

Garvin, Lynn A; Simon, Steven R

2017-05-26

Establishing a validated scale of patient engagement through use of information technology (ie, digital patient engagement) is the first step to understanding its role in health and health care quality, outcomes, and efficient implementation by health care providers and systems. The aim of this study was to develop and prioritize measures of digital patient engagement based on patients' use of the US Department of Veterans Affairs (VA)'s MyHealtheVet (MHV) portal, focusing on the MHV/Blue Button and Secure Messaging functions. We aligned two models from the information systems and organizational behavior literatures to create a theory-based model of digital patient engagement. On the basis of this model, we conducted ten key informant interviews to identify potential measures from existing VA studies and consolidated the measures. We then conducted three rounds of modified Delphi rating by 12 national eHealth experts via Web-based surveys to prioritize the measures. All 12 experts completed the study's three rounds of modified Delphi ratings, resulting in two sets of final candidate measures representing digital patient engagement for Secure Messaging (58 measures) and MHV/Blue Button (71 measures). These measure sets map to Donabedian's three types of quality measures: (1) antecedents (eg, patient demographics); (2) processes (eg, a novel measure of Web-based care quality); and (3) outcomes (eg, patient engagement). This national expert panel study using a modified Delphi technique prioritized candidate measures to assess digital patient engagement through patients' use of VA's My HealtheVet portal. The process yielded two robust measures sets prepared for future piloting and validation in surveys among Veterans. ©Lynn A Garvin, Steven R Simon. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 26.05.2017.

Quality of life in older individuals with joint contractures in geriatric care settings.

PubMed

Heise, Marco; Müller, Martin; Fischer, Uli; Grill, Eva

2016-09-01

The purpose of this study was to analyze the association between functioning and disability and quality of life (QoL) in older individuals with joint contractures in the geriatric care setting. More specifically, this study aimed to identify determinants of QoL out of a defined set of contracture-related categories of the International Classification of Functioning, Disability and Health (ICF). Participants for this multicenter cross-sectional survey were recruited from acute geriatric rehabilitation hospitals, nursing homes, and community nursing facilities in Germany between February and October 2013. QoL was assessed using the validated German version of the EQ-5D index score and the EQ-5D visual analog scale (VAS). Manual and automatic variable selection methods were used to identify the most relevant variables out of 125 contracture-related ICF categories. A total of 241 eligible participants (34.9 % male, mean age 80.1 years) were included. The final models contained 14 ICF categories as predictors of the EQ-5D index score and 15 categories as predictors of the EQ-5D VAS. The statistically significant ICF categories from both models were 'muscle power functions (b730),' 'memory functions (b144),' 'taking care of plants (d6505),' 'recreation and leisure (d920),' 'religion and spirituality (d930),' 'drugs (e1101),' and 'products and technology for personal use in daily living (e115).' We identified the most relevant ICF categories for older individuals with joint contractures and their health-related quality of life. These items describe potential determinants of QoL which may provide the basis for future health interventions aiming to improve QoL for the patients with joint contractures.

Convergence of third order correlation energy in atoms and molecules.

PubMed

Kahn, Kalju; Granovsky, Alex A; Noga, Jozef

2007-01-30

We have investigated the convergence of third order correlation energy within the hierarchies of correlation consistent basis sets for helium, neon, and water, and for three stationary points of hydrogen peroxide. This analysis confirms that singlet pair energies converge much slower than triplet pair energies. In addition, singlet pair energies with (aug)-cc-pVDZ and (aug)-cc-pVTZ basis sets do not follow a converging trend and energies with three basis sets larger than aug-cc-pVTZ are generally required for reliable extrapolations of third order correlation energies, making so the explicitly correlated R12 calculations preferable.

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-09-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V.M. Shabaev et al., Phys. Rev. Lett. 93 (2004) 130405] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely-employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37 (1988) 307-315]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s-7s transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach. In addition, we present a strategy for optimizing the size of the basis sets by choosing progressively smaller number of basis functions for increasingly higher partial waves. This strategy exploits suppression of contributions of high partial waves to typical many-body correlation corrections.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

PubMed

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

2016-02-05

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

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

Sylvetsky, Nitai, E-mail: gershom@weizmann.ac.il; Martin, Jan M. L., E-mail: gershom@weizmann.ac.il; Peterson, Kirk A., E-mail: kipeters@wsu.edu

2016-06-07

In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H–He, B–Ne, and Al–Ar, is shown to be very close to the basis setmore » limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl{sub 4}) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than “valence limit + CV correction” approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12 calculations, but the (T) component from conventional CCSD(T)/aug’-cc-pV{Q,5}Z + d calculations using Schwenke’s extrapolation; post-CCSD(T), core-valence, and relativistic corrections are to be obtained as in the original W4 theory. W4-F12 is found to agree slightly better than W4 with ATcT (active thermochemical tables) data, at a substantial saving in computation time and especially I/O overhead. A W4-F12 calculation on benzene is presented as a proof of concept.« less

A coupled channel study of HN2 unimolecular decay based on a global ab initio potential surface

NASA Technical Reports Server (NTRS)

Koizumi, Hiroyasu; Schatz, George C.; Walch, Stephen P.

1991-01-01

The unimolecular decay lifetimes of several vibrational states of HN2 are determined on the basis of an accurate coupled channel dynamics study using a global analytical potential surface. The surface reproduces the ab initio points with an rms error of 0.08 kcal/mol for energies below 20 kcal/mol. Modifications to the potential that describe the effect of improving the basis set in the ab initio calculations are provided. Converged coupled channel calculations are performed for the ground rotational state of HN2 to determine the lifetimes of the lowest ten vibrational states. Only the ground vibrational state (000) and first excited bend (001) are found to have lifetimes longer than 1 ps. The lifetimes of these states are estimated at 3 x 10 to the -9th and 2 x 10 to the -10th s, respectively. Variation of these results with quality of the ab initio calculations is not more than a factor of 5.

Automated cell analysis tool for a genome-wide RNAi screen with support vector machine based supervised learning

NASA Astrophysics Data System (ADS)

Remmele, Steffen; Ritzerfeld, Julia; Nickel, Walter; Hesser, Jürgen

2011-03-01

RNAi-based high-throughput microscopy screens have become an important tool in biological sciences in order to decrypt mostly unknown biological functions of human genes. However, manual analysis is impossible for such screens since the amount of image data sets can often be in the hundred thousands. Reliable automated tools are thus required to analyse the fluorescence microscopy image data sets usually containing two or more reaction channels. The herein presented image analysis tool is designed to analyse an RNAi screen investigating the intracellular trafficking and targeting of acylated Src kinases. In this specific screen, a data set consists of three reaction channels and the investigated cells can appear in different phenotypes. The main issue of the image processing task is an automatic cell segmentation which has to be robust and accurate for all different phenotypes and a successive phenotype classification. The cell segmentation is done in two steps by segmenting the cell nuclei first and then using a classifier-enhanced region growing on basis of the cell nuclei to segment the cells. The classification of the cells is realized by a support vector machine which has to be trained manually using supervised learning. Furthermore, the tool is brightness invariant allowing different staining quality and it provides a quality control that copes with typical defects during preparation and acquisition. A first version of the tool has already been successfully applied for an RNAi-screen containing three hundred thousand image data sets and the SVM extended version is designed for additional screens.

A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

NASA Astrophysics Data System (ADS)

Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

2001-08-01

Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

Relevance of Health Economics in Breast Cancer Treatment – the View of Certified Breast Centres and Their Patients

PubMed Central

Lux, Michael; Hildebrandt, Thomas; Beyer-Finkler, Elke; Bani, Mayada; Loehberg, Christian; Jud, Sebastian; Rauh, Claudia; Schrauder, Michael; Fasching, Peter; Beckmann, Matthias

2013-01-01

Summary Breast cancer centres – certified in accordance with the criteria of the German Cancer Association and the German Mastology Association – are established throughout Germany. Although the setting up of centres and the subsequent need for certification are associated with a marked increase in costs, initial data show positive effects on quality. Certified centres are cost-effective from the point of view of health economics – they lead to improved quality in processes and results without creating any increase in costs for the funding bodies. However, the organization of the necessary structures, with interdisciplinary treatment, documentation and quality-assurance measures, requires considerable resources. Increasing consolidation of inpatient services is also involved, while shortening of the patients’ hospitalization periods is leading to reduced remuneration from the funding bodies. The current cost deficits, which have resulted from the increased resources required, need to be recouped through additional charges. It will only be possible to maintain the high quality achieved if additional charges become available to cover the centres’ added costs. Good data are increasingly becoming available as a basis for negotiations on charges – e.g., with regard to the quality of results and the National Cancer Plan – as well as clear support from patients. PMID:24715838

Algorithm for automatic forced spirometry quality assessment: technological developments.

PubMed

Melia, Umberto; Burgos, Felip; Vallverdú, Montserrat; Velickovski, Filip; Lluch-Ariet, Magí; Roca, Josep; Caminal, Pere

2014-01-01

We hypothesized that the implementation of automatic real-time assessment of quality of forced spirometry (FS) may significantly enhance the potential for extensive deployment of a FS program in the community. Recent studies have demonstrated that the application of quality criteria defined by the ATS/ERS (American Thoracic Society/European Respiratory Society) in commercially available equipment with automatic quality assessment can be markedly improved. To this end, an algorithm for assessing quality of FS automatically was reported. The current research describes the mathematical developments of the algorithm. An innovative analysis of the shape of the spirometric curve, adding 23 new metrics to the traditional 4 recommended by ATS/ERS, was done. The algorithm was created through a two-step iterative process including: (1) an initial version using the standard FS curves recommended by the ATS; and, (2) a refined version using curves from patients. In each of these steps the results were assessed against one expert's opinion. Finally, an independent set of FS curves from 291 patients was used for validation purposes. The novel mathematical approach to characterize the FS curves led to appropriate FS classification with high specificity (95%) and sensitivity (96%). The results constitute the basis for a successful transfer of FS testing to non-specialized professionals in the community.

Revised Methods for Characterizing Stream Habitat in the National Water-Quality Assessment Program

USGS Publications Warehouse

Fitzpatrick, Faith A.; Waite, Ian R.; D'Arconte, Patricia J.; Meador, Michael R.; Maupin, Molly A.; Gurtz, Martin E.

1998-01-01

Stream habitat is characterized in the U.S. Geological Survey's National Water-Quality Assessment (NAWQA) Program as part of an integrated physical, chemical, and biological assessment of the Nation's water quality. The goal of stream habitat characterization is to relate habitat to other physical, chemical, and biological factors that describe water-quality conditions. To accomplish this goal, environmental settings are described at sites selected for water-quality assessment. In addition, spatial and temporal patterns in habitat are examined at local, regional, and national scales. This habitat protocol contains updated methods for evaluating habitat in NAWQA Study Units. Revisions are based on lessons learned after 6 years of applying the original NAWQA habitat protocol to NAWQA Study Unit ecological surveys. Similar to the original protocol, these revised methods for evaluating stream habitat are based on a spatially hierarchical framework that incorporates habitat data at basin, segment, reach, and microhabitat scales. This framework provides a basis for national consistency in collection techniques while allowing flexibility in habitat assessment within individual Study Units. Procedures are described for collecting habitat data at basin and segment scales; these procedures include use of geographic information system data bases, topographic maps, and aerial photographs. Data collected at the reach scale include channel, bank, and riparian characteristics.

Establishing the pharmaceutical quality of Chinese herbal medicine: a provisional BCS classification.

PubMed

Fong, Sophia Y K; Liu, Mary; Wei, Hai; Löbenberg, Raimar; Kanfer, Isadore; Lee, Vincent H L; Amidon, Gordon L; Zuo, Zhong

2013-05-06

The Biopharmaceutical Classification System (BCS), which is a scientific approach to categorize active drug ingredient based on its solubility and intestinal permeability into one of the four classes, has been used to set the pharmaceutical quality standards for drug products in western society. However, it has received little attention in the area of Chinese herbal medicine (CHM). This is likely, in part, due to the presence of multiple active components as well as lack of standardization of CHM. In this report, we apply BCS classification to CHMs provisionally as a basis for establishing improved in vitro quality standards. Based on a top-200 drugs selling list in China, a total of 31 CHM products comprising 50 official active marker compounds (AMCs) were provisionally classified according to BCS. Information on AMC content and doses of these CHM products were retrieved from the Chinese Pharmacopoeia. BCS parameters including solubility and permeability of the AMCs were predicted in silico (ACD/Laboratories). A BCS classification of CHMs according to biopharmaceutical properties of their AMCs is demonstrated to be feasible in the current study and can be used to provide a minimum set of quality standards. Our provisional results showed that 44% of the included AMCs were classified as Class III (high solubility, low permeability), followed by Class II (26%), Class I (18%), and Class IV (12%). A similar trend was observed when CHMs were classified in accordance with the BCS class of AMCs. Most (45%) of the included CHMs were classified as Class III, followed by Class II (16%), Class I (10%), and Class IV (6%); whereas 23% of the CHMs were of mixed class due to the presence of multiple individual AMCs with different BCS classifications. Moreover, about 60% of the AMCs were classified as high-solubility compounds (Class I and Class III), suggesting an important role for an in vitro dissolution test in setting quality control standards ensuring consistent biopharmaceutical quality for the commercially available CHM products. That is, provisionally, more than half of the AMCs of the top-selling CHMs included in this study would be candidates for a bioequivalence (BE) biowaiver, based on WHO recommendations and EMEA guidelines. Thus a dissolution requirement on these AMCs would represent a significant advance in the pharmaceutical quality of CHM today.

[Quality standards for duplex ultrasonographic assessment (duplex us) of abdominal aortic stent grafts].

PubMed

Diard, A; Becker, F; Pichot, O

2017-05-01

The quality standards of the French Society of Vascular Medicine for the ultrasound assessment of lower limb arteries in vascular medicine practice are based on the principle that these examinations have to meet two requirements: technical know-how (knowledge of devices and methodologies); medical know-how (level of examination matching the indication and purpose of the examination, interpretation and critical analysis of results). To describe an optimal level of examination adjusted to the indication or clinical hypothesis; to establish harmonious practices, methodologies, terminologies, results description and report; to provide good practice reference points and to promote a high quality process. The three levels of examination, indications and objectives for each level; the reference standard examination (level 2) and its variants according to indications; the minimal content of the exam report, the medical conclusion letter to the corresponding physician (synthesis, conclusion and management suggestions); commented glossary (anatomy, hemodynamics, signs and symptoms); technical basis; device settings. Here, we discuss duplex ultrasound for the supervision of the aortic stent grafts. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Transition from in-hospital ventilation to home ventilation: process description and quality indicators

PubMed Central

Kastrup, Marc; Tittmann, Benjamin; Sawatzki, Tanja; Gersch, Martin; Vogt, Charlotte; Rosenthal, Max; Rosseau, Simone; Spies, Claudia

2017-01-01

The current demographic development of our society results in an increasing number of elderly patients with chronic diseases being treated in the intensive care unit. A possible long-term consequence of such a treatment is that patients remain dependent on certain invasive organ support systems, such as long-term ventilator dependency. The main goal of this project is to define the transition process between in-hospital and out of hospital (ambulatory) ventilator support. A further goal is to identify evidence-based quality indicators to help define and describe this process. This project describes an ideal sequence of processes (process chain), based on the current evidence from the literature. Besides the process chain, key data and quality indicators were described in detail. Due to the limited project timeline, these indicators were not extensively tested in the clinical environment. The results of this project may serve as a solid basis for proof of feasibility and proof of concept investigations, optimize the transition process of ventilator-dependent patients from a clinical to an ambulatory setting, as well as reduce the rate of emergency re-admissions. PMID:29308061

Extending cluster lot quality assurance sampling designs for surveillance programs.

PubMed

Hund, Lauren; Pagano, Marcello

2014-07-20

Lot quality assurance sampling (LQAS) has a long history of applications in industrial quality control. LQAS is frequently used for rapid surveillance in global health settings, with areas classified as poor or acceptable performance on the basis of the binary classification of an indicator. Historically, LQAS surveys have relied on simple random samples from the population; however, implementing two-stage cluster designs for surveillance sampling is often more cost-effective than simple random sampling. By applying survey sampling results to the binary classification procedure, we develop a simple and flexible nonparametric procedure to incorporate clustering effects into the LQAS sample design to appropriately inflate the sample size, accommodating finite numbers of clusters in the population when relevant. We use this framework to then discuss principled selection of survey design parameters in longitudinal surveillance programs. We apply this framework to design surveys to detect rises in malnutrition prevalence in nutrition surveillance programs in Kenya and South Sudan, accounting for clustering within villages. By combining historical information with data from previous surveys, we design surveys to detect spikes in the childhood malnutrition rate. Copyright © 2014 John Wiley & Sons, Ltd.

Performance evaluation of various classifiers for color prediction of rice paddy plant leaf

NASA Astrophysics Data System (ADS)

Singh, Amandeep; Singh, Maninder Lal

2016-11-01

The food industry is one of the industries that uses machine vision for a nondestructive quality evaluation of the produce. These quality measuring systems and softwares are precalculated on the basis of various image-processing algorithms which generally use a particular type of classifier. These classifiers play a vital role in making the algorithms so intelligent that it can contribute its best while performing the said quality evaluations by translating the human perception into machine vision and hence machine learning. The crop of interest is rice, and the color of this crop indicates the health status of the plant. An enormous number of classifiers are available to solve the purpose of color prediction, but choosing the best among them is the focus of this paper. Performance of a total of 60 classifiers has been analyzed from the application point of view, and the results have been discussed. The motivation comes from the idea of providing a set of classifiers with excellent performance and implementing them on a single algorithm for the improvement of machine vision learning and, hence, associated applications.

Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

NASA Astrophysics Data System (ADS)

Reinscheid, F.; Reinscheid, U. M.

2016-02-01

Using limonene as test molecule, the success and the limitations of three chiroptical methods (optical rotatory dispersion (ORD), electronic and vibrational circular dichroism, ECD and VCD) could be demonstrated. At quite low levels of theory (mpw1pw91/cc-pvdz, IEFPCM (integral equation formalism polarizable continuum model)) the experimental ORD values differ by less than 10 units from the calculated values. The modelling in the condensed phase still represents a challenge so that experimental NMR data were used to test for aggregation and solvent-solute interactions. After establishing a reasonable structural model, only the ECD spectra prediction showed a decisive dependence on the basis set: only augmented (in the case of Dunning's basis sets) or diffuse (in the case of Pople's basis sets) basis sets predicted the position and shape of the ECD bands correctly. Based on these result we propose a procedure to assign the absolute configuration (AC) of an unknown compound using the comparison between experimental and calculated chiroptical data.

First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion

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

Noguchi, Yoshifumi, E-mail: y.noguchi@issp.u-tokyo.ac.jp; Hiyama, Miyabi; Akiyama, Hidefumi

2014-07-28

The optical properties of an isolated firefly luciferin anion are investigated by using first-principles calculations, employing the many-body perturbation theory to take into account the excitonic effect. The calculated photoabsorption spectra are compared with the results obtained using the time-dependent density functional theory (TDDFT) employing the localized atomic orbital (AO) basis sets and a recent experiment in vacuum. The present method well reproduces the line shape at the photon energy corresponding to the Rydberg and resonance excitations but overestimates the peak positions by about 0.5 eV. However, the TDDFT-calculated positions of some peaks are closer to those of the experiment.more » We also investigate the basis set dependency in describing the free electron states above vacuum level and the excitons involving the transitions to the free electron states and conclude that AO-only basis sets are inaccurate for free electron states and the use of a plane wave basis set is required.« less

Application of flowmeter and depth-dependent water quality data for improved production well construction.

PubMed

Gossell, M A; Nishikawa, T; Hanson, R T; Izbicki, J A; Tabidian, M A; Bertine, K

1999-01-01

Ground water production wells commonly are designed to maximize well yield and, therefore, may be screened over several water-bearing zones. These water-bearing zones usually are identified, and their hydrogeologic characteristics and water quality are inferred, on the basis of indirect data such as geologic and geophysical logs. Production well designs based on these data may result in wells that are drilled deeper than necessary and are screened through zones having low permeability or poor-quality ground water. In this study, we examined the application of flowmeter logging and depth-dependent water quality samples for the improved design of production wells in a complex hydrogeologic setting. As a demonstration of these techniques, a flowmeter log and depth-dependent water quality data were collected from a long-screened production well within a multilayered coastal aquifer system in the Santa Clara-Calleguas Basin, Ventura County, California. Results showed that the well yields most of its water from four zones that constitute 58% of the screened interval. The importance of these zones to well yield was not readily discernible from indirect geologic or geophysical data. The flowmeter logs and downhole water quality data also show that small quantities of poor-quality water could degrade the overall quality of water from the well. The data obtained from one well can be applied to other proposed wells in the same hydrologic basin. The application of flowmeter and depth-dependent water quality data to well design can reduce installation costs and improve the quantity and quality of water produced from wells in complex multiple-aquifer systems.

Application of flowmeter and depth-dependent water quality data for improved production well construction

USGS Publications Warehouse

Gossell, M.A.; Nishikawa, Tracy; Hanson, Randall T.; Izbicki, John A.; Tabidian, M.A.; Bertine, K.

1999-01-01

Ground water production wells commonly are designed to maximize well yield and, therefore, may be screened over several water-bearing zones. These water-bearing zones usually are identified, and their hydrogeologic characteristics and water quality are inferred, on the basis of indirect data such as geologic and geophysical logs. Production well designs based on these data may result in wells that are drilled deeper than necessary and are screened through zones having low permeability or poor-quality ground water. In this study, we examined the application of flowmeter logging and depth-dependent water quality samples for the improved design of production wells in a complex hydrogeologic setting. As a demonstration of these techniques, a flowmeter log and depth-dependent water quality data were collected from a long-screened production well within a multilayered coastal aquifer system in the Santa Clara-Calleguas Basin, Ventura County, California. Results showed that the well yields most of its water from four zones that constitute 58% of the screened interval. The importance of these zones to well yield was not readily discernible from indirect geologic or geophysical data. The flowmeter logs and downhole water quality data also show that small quantities of poor-quality water could degrade the overall quality of water from the well. The data obtained from one well can be applied to other proposed wells in the same hydrologic basin. The application of flowmeter and depth-dependent water quality data to well design can reduce installation costs and improve the quantity and quality of water produced from wells in complex multiple-aquifer systems.

Basis set study of classical rotor lattice dynamics.

PubMed

Witkoskie, James B; Wu, Jianlan; Cao, Jianshu

2004-03-22

The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system with short range interactions in both the high and low temperature regimes. In this study, we use a basis set expansion to capture collective motions of the system. The single particle basis set is used in the high temperature regime, while the spin wave basis is used in the low temperature regime. The equations of motion derived in this approach are analogous to the generalized Langevin equation, but the equations render flexibility by allowing nonequilibrium initial conditions. This calculation shows that the choice of projection operators in the generalized Langevin equation (GLE) approach corresponds to defining a specific inner-product space, and this inner-product space should be chosen to reveal the important physics of the problem. The basis set approach corresponds to an inner-product and projection operator that maintain the orthogonality of the spherical harmonics and provide a convenient platform for analyzing GLE expansions. The results compare favorably with numerical simulations, and the formalism is easily extended to more complex systems. (c) 2004 American Institute of Physics

On what basis are medical cost-effectiveness thresholds set? Clashing opinions and an absence of data: a systematic review.

PubMed

Cameron, David; Ubels, Jasper; Norström, Fredrik

2018-01-01

The amount a government should be willing to invest in adopting new medical treatments has long been under debate. With many countries using formal cost-effectiveness (C/E) thresholds when examining potential new treatments and ever-growing medical costs, accurately setting the level of a C/E threshold can be essential for an efficient healthcare system. The aim of this systematic review is to describe the prominent approaches to setting a C/E threshold, compile available national-level C/E threshold data and willingness-to-pay (WTP) data, and to discern whether associations exist between these values, gross domestic product (GDP) and health-adjusted life expectancy (HALE). This review further examines current obstacles faced with the presently available data. A systematic review was performed to collect articles which have studied national C/E thresholds and willingness-to-pay (WTP) per quality-adjusted life year (QALY) in the general population. Associations between GDP, HALE, WTP, and C/E thresholds were analyzed with correlations. Seventeen countries were identified from nine unique sources to have formal C/E thresholds within our inclusion criteria. Thirteen countries from nine sources were identified to have WTP per QALY data within our inclusion criteria. Two possible associations were identified: C/E thresholds with HALE (quadratic correlation of 0.63), and C/E thresholds with GDP per capita (polynomial correlation of 0.84). However, these results are based on few observations and therefore firm conclusions cannot be made. Most national C/E thresholds identified in our review fall within the WHO's recommended range of one-to-three times GDP per capita. However, the quality and quantity of data available regarding national average WTP per QALY, opportunity costs, and C/E thresholds is poor in comparison to the importance of adequate investment in healthcare. There exists an obvious risk that countries might either over- or underinvest in healthcare if they base their decision-making process on erroneous presumptions or non-evidence-based methodologies. The commonly referred to value of 100,000$ USD per QALY may potentially have some basis.

On what basis are medical cost-effectiveness thresholds set? Clashing opinions and an absence of data: a systematic review

PubMed Central

Cameron, David; Ubels, Jasper; Norström, Fredrik

2018-01-01

ABSTRACT Background: The amount a government should be willing to invest in adopting new medical treatments has long been under debate. With many countries using formal cost-effectiveness (C/E) thresholds when examining potential new treatments and ever-growing medical costs, accurately setting the level of a C/E threshold can be essential for an efficient healthcare system. Objectives: The aim of this systematic review is to describe the prominent approaches to setting a C/E threshold, compile available national-level C/E threshold data and willingness-to-pay (WTP) data, and to discern whether associations exist between these values, gross domestic product (GDP) and health-adjusted life expectancy (HALE). This review further examines current obstacles faced with the presently available data. Methods: A systematic review was performed to collect articles which have studied national C/E thresholds and willingness-to-pay (WTP) per quality-adjusted life year (QALY) in the general population. Associations between GDP, HALE, WTP, and C/E thresholds were analyzed with correlations. Results: Seventeen countries were identified from nine unique sources to have formal C/E thresholds within our inclusion criteria. Thirteen countries from nine sources were identified to have WTP per QALY data within our inclusion criteria. Two possible associations were identified: C/E thresholds with HALE (quadratic correlation of 0.63), and C/E thresholds with GDP per capita (polynomial correlation of 0.84). However, these results are based on few observations and therefore firm conclusions cannot be made. Conclusions: Most national C/E thresholds identified in our review fall within the WHO’s recommended range of one-to-three times GDP per capita. However, the quality and quantity of data available regarding national average WTP per QALY, opportunity costs, and C/E thresholds is poor in comparison to the importance of adequate investment in healthcare. There exists an obvious risk that countries might either over- or underinvest in healthcare if they base their decision-making process on erroneous presumptions or non-evidence-based methodologies. The commonly referred to value of 100,000$ USD per QALY may potentially have some basis. PMID:29564962

Scalar and Vector Spherical Harmonics for Assimilation of Global Datasets in the Ionosphere and Thermosphere

NASA Astrophysics Data System (ADS)

Miladinovich, D.; Datta-Barua, S.; Bust, G. S.; Ramirez, U.

2017-12-01

Understanding physical processes during storm time in the ionosphere-thermosphere (IT) system is limited, in part, due to the inability to obtain accurate estimates of IT states on a global scale. One reason for this inability is the sparsity of spatially distributed high quality data sets. Data assimilation is showing promise toward enabling global estimates by blending high quality observational data sets with established climate models. We are continuing development of an algorithm called Estimating Model Parameters for Ionospheric Reverse Engineering (EMPIRE) to enable assimilation of global datasets for storm time estimates of IT drivers. EMPIRE is a data assimilation algorithm that uses a Kalman filtering routine to ingest model and observational data. The EMPIRE algorithm is based on spherical harmonics which provide a spherically symmetric, smooth, continuous, and orthonormal set of basis functions suitable for a spherical domain such as Earth's IT region (200-600 km altitude). Once the basis function coefficients are determined, the newly fitted function represents the disagreement between observational measurements and models. We apply spherical harmonics to study the March 17, 2015 storm. Data sources include Fabry-Perot interferometer neutral wind measurements and global Ionospheric Data Assimilation 4 Dimensional (IDA4D) assimilated total electron content (TEC). Models include Weimer 2000 electric potential, International Geomagnetic Reference Field (IGRF) magnetic field, and Horizontal Wind Model 2014 (HWM14) neutral winds. We present the EMPIRE assimilation results of Earth's electric potential and thermospheric winds. We also compare EMPIRE storm time E cross B ion drift estimates to measured drifts produced from the Super Dual Auroral Radar Network (SuperDARN) and Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) measurement datasets. The analysis from these results will enable the generation of globally assimilated storm time IT state estimates for future studies. In particular, the ability to provide data assimilated estimation of the drivers of the IT system from high to low latitudes is a critical step toward forecasting the influence of geomagnetic storms on the near Earth space environment.

Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

NASA Astrophysics Data System (ADS)

Tuttle, William D.; Thorington, Rebecca L.; Viehland, Larry A.; Breckenridge, W. H.; Wright, Timothy G.

2018-03-01

Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne-Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar-Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge-Sponer plots and various population analyses across the C+-RG series (RG = He-Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data. This article is part of the theme issue `Modern theoretical chemistry'.

Evaluating the U.S. Food Safety Modernization Act Produce Safety Rule Standard for Microbial Quality of Agricultural Water for Growing Produce.

PubMed

Havelaar, Arie H; Vazquez, Kathleen M; Topalcengiz, Zeynal; Muñoz-Carpena, Rafael; Danyluk, Michelle D

2017-10-09

The U.S. Food and Drug Administration (FDA) has defined standards for the microbial quality of agricultural surface water used for irrigation. According to the FDA produce safety rule (PSR), a microbial water quality profile requires analysis of a minimum of 20 samples for Escherichia coli over 2 to 4 years. The geometric mean (GM) level of E. coli should not exceed 126 CFU/100 mL, and the statistical threshold value (STV) should not exceed 410 CFU/100 mL. The water quality profile should be updated by analysis of a minimum of five samples per year. We used an extensive set of data on levels of E. coli and other fecal indicator organisms, the presence or absence of Salmonella, and physicochemical parameters in six agricultural irrigation ponds in West Central Florida to evaluate the empirical and theoretical basis of this PSR. We found highly variable log-transformed E. coli levels, with standard deviations exceeding those assumed in the PSR by up to threefold. Lognormal distributions provided an acceptable fit to the data in most cases but may underestimate extreme levels. Replacing censored data with the detection limit of the microbial tests underestimated the true variability, leading to biased estimates of GM and STV. Maximum likelihood estimation using truncated lognormal distributions is recommended. Twenty samples are not sufficient to characterize the bacteriological quality of irrigation ponds, and a rolling data set of five samples per year used to update GM and STV values results in highly uncertain results and delays in detecting a shift in water quality. In these ponds, E. coli was an adequate predictor of the presence of Salmonella in 150-mL samples, and turbidity was a second significant variable. The variability in levels of E. coli in agricultural water was higher than that anticipated when the PSR was finalized, and more detailed information based on mechanistic modeling is necessary to develop targeted risk management strategies.

Goal setting in paediatric rehabilitation for children with motor disabilities: a scoping review.

PubMed

Pritchard-Wiart, Lesley; Phelan, Shanon K

2018-02-01

The three objectives of this scoping review were to (1) identify key conceptual/theoretical frameworks and the extent to which they are used to inform goal setting related to rehabilitation goal setting with children with motor disabilities, (2) describe research that has evaluated goal setting processes and outcomes, and (3) summarize the purposes of goal setting described in paediatric rehabilitation literature. The scoping review process described by Arksey and O'Malley was used to guide article selection and data extraction. A total of 62 articles were included in the final review. While the concept of family-centered care was well represented, theoretical frameworks specific to goal setting (i.e. goal setting theory described by Locke and Latham, mastery motivation, social cognitive, personal construct, and self-determination theories) were rarely addressed. No articles reviewed addressed prominent behavior change theory. With the exception of the description of tools specifically designed for use with children, the role of the child in the goal setting process was generally absent or not well described. Few studies ( n = 6) discussed the linkage between goals and intervention strategies explicitly. Only two studies in the review evaluated outcomes associated with goal setting. The primary purpose for goal setting identified in the literature was to develop goals that are meaningful to families ( n = 49). The results highlight significant gaps in the literature explicating a sound theoretical basis for goal setting in paediatric rehabilitation and research evaluating the effects of goal qualities and goal setting processes on the achievement of meaningful outcomes.

Theoretical study of the XP3 (X = Al, B, Ga) clusters

NASA Astrophysics Data System (ADS)

Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.

2012-05-01

The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit.

Undergraduate nursing students' perceptions of the effectiveness of clinical teaching behaviours in Malaysia: A cross-sectional, correlational survey.

PubMed

Ludin, Salizar Mohamed; Fathullah, Nik Mohamed Nik

2016-09-01

Clinical teachers are a critical determinant of the quality of nursing students' clinical learning experiences. Understanding students' perceptions of clinical teachers' behaviours can provide the basis for recommendations that will help improve the quality of clinical education in clinical settings by developing better clinical teachers. To understand clinical teaching behaviours and their influence on students' learning from the perspective of undergraduate nursing students. A cross-sectional, correlational survey. A nursing faculty in Kuantan, Pahang, Malaysia. A sample of 120/154 (78%) students from Year 2-Year 4 were recruited according to set criteria. A self-administered questionnaire was employed to collect demographic data, and students' perceptions of clinical teaching behaviours and their impact on learning using the Nursing Clinical Teaching Effectiveness Inventory (NCTEI). Year 3 and 4 students perceived faculty clinical teaching behaviours positively. There was a significant association between clinical teaching behaviours and their influence on students' clinical learning. Teachers' competence rated as the most significant influential factor, while teachers' personality rated as least influential. Participants were able to identify the attributes of good clinical teachers and which attributes had the most influence on their learning. Overall, they perceived their teachers as providing good clinical teaching resulting in good clinical learning. Novice clinical teachers and nursing students can use this positive association between teaching behaviours and quality of clinical learning as a guide to clinical teaching and learning. Copyright © 2016 Elsevier Ltd. All rights reserved.

A preliminary evaluation of sediment quality assessment values for freshwater ecosystems

USGS Publications Warehouse

Smith, Sherri L.; MacDonald, Donald D.; Keenleyside, Karen A.; Ingersoll, Christopher G.; Field, L. Jay

1996-01-01

Sediment quality assessment values were developed using a weight of evidence approach in which matching biological and chemical data from numerous modelling, laboratory, and field studies performed on freshwater sediments were compiled and analyzed. Two assessment values (a threshold effect level (TEL) and a probable effect level(PEL)) were derived for 23 substances, including eight trace metals, six individual polycyclic aromatic hydrocarbons (PAHs), total polychlorinated biphenyls (PCBs), and eight pesticides. The two values defined three ranges of chemical concentrations; those that were (1) rarely, (2) occasionally, and (3) frequently associated with adverse biological effects. An evaluation of the percent incidence of adverse biological effects within the three concentration ranges indicated that the reliability of the TELs (i.e., the degree to which the TELs represent concentrations within the data set below which adverse effects rarely occur) was consistently good. However, this preliminary evaluation indicated that most of the PELs were less reliable (i.e., they did not adequately represent concentrations within the data set above which adverse effects frequently occur). Nonetheless, these values were often comparable to other biological effects-based assessment values (which were themselves reliable), which increased the level of confidence that could be placed in our values. This method is being used as a basis for developing national sediment quality guidelines for freshwater systems in Canada and sediment effect concentrations as part of the Assessment and Remediation of Contaminated Sediments (ARCS) program in the Great Lakes.

French database of children and adolescents with Prader-Willi syndrome

PubMed Central

Molinas, Catherine; Cazals, Laurent; Diene, Gwenaelle; Glattard, Melanie; Arnaud, Catherine; Tauber, Maithe

2008-01-01

Background Prader-Willi syndrome (PWS) is a rare multisystem genetic disease leading to severe complications mainly related to obesity. We strongly lack information on the natural history of this complex disease and on what factors are involved in its evolution and its outcome. One of the objectives of the French reference centre for Prader-Willi syndrome set-up in 2004 was to set-up a database in order to make the inventory of Prader-Willi syndrome cases and initiate a national cohort study in the area covered by the centre. Description the database includes medical data of children and adolescents with Prader-Willi syndrome, details about their management, socio-demographic data on their families, psychological data and quality of life of the parents. The tools and organisation used to ensure data collection and data quality in respect of good clinical practice procedures are discussed, and main characteristics of our Prader-Willi population at inclusion are presented. Conclusion this database covering all the aspects of PWS clinical, psychological and social profiles, including familial psychological and quality of life will be a powerful tool for retrospective studies concerning this complex and multi factorial disease and could be a basis for the design of future prospective multicentric studies. The complete database and the Stata.do files are available to any researcher wishing to use them for non-commercial purposes and can be provided upon request to the corresponding author. PMID:18831731

Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)

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

Brandbyge, Mads, E-mail: mads.brandbyge@nanotech.dtu.dk

2014-05-07

In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, andmore » that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.« less

Impact of integrated upper limb spasticity management including botulinum toxin A on patient-centred goal attainment: rationale and protocol for an international prospective, longitudinal cohort study (ULIS-III)

PubMed Central

Turner-Stokes, Lynne; Ashford, Stephen; Jacinto, Jorge; Maisonobe, Pascal; Balcaitiene, Jovita; Fheodoroff, Klemens

2016-01-01

Objectives Describe the rationale and protocol for the Upper Limb International Spasticity (ULIS)-III study, which aims to evaluate the impact of integrated spasticity management, involving multiple botulinum toxin A (BoNT-A) injection cycles and concomitant therapies, on patient-centred goal attainment. Outline novel outcome assessment methods for ULIS-III and report initial evaluation data from goal setting in early stages of the study. Design Large international longitudinal cohort study of integrated upper limb spasticity management, including BoNT-A. Participants and setting ULIS-III is a 2-year study expected to enrol >1000 participants at 58 study centres across 14 countries. Interventions The study design is non-interventional and intended to reflect real-life clinical practice. It will describe injection practices and additional treatment strategies, and record clinical decision-making in a serial approach to long-term spasticity management. Outcome measures ULIS-III will use a goal-directed approach to selection of targeted standardised measures to capture the diversity of presentation, goals and outcomes. ULIS-III will implement the Upper Limb Spasticity Index, a battery of assessments including a structured approach to goal attainment scaling (Goal Attainment Scaling—Evaluation of Outcomes for Upper Limb Spasticity tool), alongside a limited set of standardised measures, chosen according to patients' selected goal areas. Concomitant therapy inputs, patient satisfaction with engagement in goal setting, health economic end points and health-related quality of life data will also be captured. Results of initial evaluation of goal quality Recruitment started in January 2015. By June 2015, 58 sites had been identified and initial data collected for 79 patients across 13 sites in 3 countries. Goal setting data were quality-checked and centres rated on the basis of function-related and Specific, Measurable, Achievable, Realistic, Timed (SMART) characteristics of goal statements. Overall, 11/13 centres achieved the highest rating (A++). Conclusions ULIS-III will provide valuable information regarding treatment of and outcomes from real-life upper limb spasticity management worldwide. Trial registration number NCT02454803; Pre-results. PMID:27315835

Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

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

Clay, Raymond C.; Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550; Morales, Miguel A., E-mail: moralessilva2@llnl.gov

2015-06-21

Multideterminant wavefunctions, while having a long history in quantum chemistry, are increasingly being used in highly accurate quantum Monte Carlo calculations. Since the accuracy of QMC is ultimately limited by the quality of the trial wavefunction, multi-Slater determinants wavefunctions offer an attractive alternative to Slater-Jastrow and more sophisticated wavefunction ansatz for several reasons. They can be efficiently calculated, straightforwardly optimized, and systematically improved by increasing the number of included determinants. In spite of their potential, however, the convergence properties of multi-Slater determinant wavefunctions with respect to orbital set choice and excited determinant selection are poorly understood, which hinders the applicationmore » of these wavefunctions to large systems and solids. In this paper, by performing QMC calculations on the equilibrium and stretched carbon dimer, we find that convergence of the recovered correlation energy with respect to number of determinants can depend quite strongly on basis set and determinant selection methods, especially where there is strong correlation. We demonstrate that properly chosen orbital sets and determinant selection techniques from quantum chemistry methods can dramatically reduce the required number of determinants (and thus the computational cost) to reach a given accuracy, which we argue shows clear need for an automatic QMC-only method for selecting determinants and generating optimal orbital sets.« less

Design, development, and clinical validation of therapeutic toys for autistic children

PubMed Central

Tseng, Kevin C.; Tseng, Sung-Hui; Cheng, Hsin-Yi Kathy

2016-01-01

[Purpose] One of the characteristics of autistic children is social interaction difficulties. Although therapeutic toys can promote social interaction, however its related research remains insufficient. The aim of the present study was to build a set of cooperative play toys that are suitable for autistic children. [Subjects and Methods] This study used an innovative product design and development approach as the basis for the creation of cooperative play toys. [Results] The present study has successfully developed cooperative play toys. Compared to the traditional game therapy for autism, cooperative play toy therapy can significantly improve the interactions between autistic children and their peers. [Conclusion] The most critical design theme of cooperative play toys focuses on captivating the interest of autistic children. Based on the needs of the individual cases, the design of the therapeutic toy set was specifically tailored, i.e., by reinforcing the sound and light effects to improve the attractiveness of the toys. In the future, different play modes can be combined with this toy set to further enhance the degree of interaction of autistic children and improve their quality of life and social skills. PMID:27512246

Design, development, and clinical validation of therapeutic toys for autistic children.

PubMed

Tseng, Kevin C; Tseng, Sung-Hui; Cheng, Hsin-Yi Kathy

2016-07-01

[Purpose] One of the characteristics of autistic children is social interaction difficulties. Although therapeutic toys can promote social interaction, however its related research remains insufficient. The aim of the present study was to build a set of cooperative play toys that are suitable for autistic children. [Subjects and Methods] This study used an innovative product design and development approach as the basis for the creation of cooperative play toys. [Results] The present study has successfully developed cooperative play toys. Compared to the traditional game therapy for autism, cooperative play toy therapy can significantly improve the interactions between autistic children and their peers. [Conclusion] The most critical design theme of cooperative play toys focuses on captivating the interest of autistic children. Based on the needs of the individual cases, the design of the therapeutic toy set was specifically tailored, i.e., by reinforcing the sound and light effects to improve the attractiveness of the toys. In the future, different play modes can be combined with this toy set to further enhance the degree of interaction of autistic children and improve their quality of life and social skills.

A Simplified Approach to the Basis Functions of Symmetry Operations and Terms of Metal Complexes in an Octahedral Field with d[superscript 1] to d[superscript 9] Configurations

ERIC Educational Resources Information Center

Lee, Liangshiu

2010-01-01

The basis sets for symmetry operations of d[superscript 1] to d[superscript 9] complexes in an octahedral field and the resulting terms are derived for the ground states and spin-allowed excited states. The basis sets are of fundamental importance in group theory. This work addresses such a fundamental issue, and the results are pedagogically…

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

Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Glover, William J.

We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCEmore » allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.« less

Un regard international sur la sécurité nucléaire

NASA Astrophysics Data System (ADS)

Birkhofer, Adolf

2002-10-01

Safety has always been an important objective in nuclear technology. Starting with a set of sound physical principles and prudent design approaches, safety concepts have gradually been refined and cover now a wide range of provisions related to design, quality and operation. Research, the evaluation of operating experiences and probabilistic risk assessments constitute an essential basis and international co-operation plays a significant role in that context. Concerning future developments a major objective for new reactor concepts, such as the EPR, is to practically exclude a severe core damage accident with large scale consequences outside the plant. To cite this article: A. Birkhofer, C. R. Physique 3 (2002) 1059-1065.

A template-based approach for parallel hexahedral two-refinement

DOE PAGES

Owen, Steven J.; Shih, Ryan M.; Ernst, Corey D.

2016-10-17

Here, we provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3more » prior to smoothing.« less

A template-based approach for parallel hexahedral two-refinement

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

Owen, Steven J.; Shih, Ryan M.; Ernst, Corey D.

Here, we provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3more » prior to smoothing.« less

Study of Light Neutron-Rich Nuclei Using a Multilayer Semiconductor Setup

NASA Astrophysics Data System (ADS)

Gurov, Yu. B.; Lapushkin, S. V.; Sandukovsky, V. G.; Chernyshev, B. A.

2017-12-01

The characteristics of two modifications of the semiconductor (s.c.d.) setup consisting of telescopes on the basis of silicon detectors are presented. These settings allow performing a precision measurement of energy in a large dynamic range (from a few to hundreds of MeV) and particle identification in a wide range of masses. The issues of measurement of the characteristics of s.c.d. telescopes and their impact on the quality of the obtained experimental data are considered. Considerable attention is paid to the use of created semiconductor devices for the search for and spectroscopy of light exotic nuclei on the accelerators of PNPI (Gatchina) and LANL (Los Alamos).

The Physics Basis of ITER Confinement

NASA Astrophysics Data System (ADS)

Wagner, F.

2009-02-01

ITER will be the first fusion reactor and the 50 year old dream of fusion scientists will become reality. The quality of magnetic confinement will decide about the success of ITER, directly in the form of the confinement time and indirectly because it decides about the plasma parameters and the fluxes, which cross the separatrix and have to be handled externally by technical means. This lecture portrays some of the basic principles which govern plasma confinement, uses dimensionless scaling to set the limits for the predictions for ITER, an approach which also shows the limitations of the predictions, and describes briefly the major characteristics and physics behind the H-mode—the preferred confinement regime of ITER.

Thermodynamic properties of arsenic compounds and the heat of formation of the As atom from high level electronic structure calculations.

PubMed

Feller, David; Vasiliu, Monica; Grant, Daniel J; Dixon, David A

2011-12-29

Structures, vibrational frequencies, atomization energies at 0 K, and heats of formation at 0 and 298 K are predicted for the compounds As(2), AsH, AsH(2), AsH(3), AsF, AsF(2), and AsF(3) from frozen core coupled cluster theory calculations performed with large correlation consistent basis sets, up through augmented sextuple zeta quality. The coupled cluster calculations involved up through quadruple excitations. For As(2) and the hydrides, it was also possible to examine the impact of full configuration interaction on some of the properties. In addition, adjustments were incorporated to account for extrapolation to the frozen core complete basis set limit, core/valence correlation, scalar relativistic effects, the diagonal Born-Oppenheimer correction, and atomic spin orbit corrections. Based on our best theoretical D(0)(As(2)) and the experimental heat of formation of As(2), we propose a revised 0 K arsenic atomic heat of formation of 68.86 ± 0.8 kcal/mol. While generally good agreement was found between theory and experiment, the heat of formation of AsF(3) was an exception. Our best estimate is more than 7 kcal/mol more negative than the single available experimental value, which argues for a re-examination of that measurement. © 2011 American Chemical Society

HM{sup +}–RG complexes (M = group 2 metal; RG = rare gas): Physical vs. chemical interactions

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

Harris, Joe P.; Dodson, Hannah; Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk

2015-04-21

Previous work on the HM{sup +}–He complexes (M = Be–Ra) has been extended to the cases of the heavier rare gas atoms, HM{sup +}–RG (RG = Ne–Rn). Optimized geometries and harmonic vibrational frequencies have been calculated using MP2 theory and quadruple-ζ quality basis sets. Dissociation energies for the loss of the rare gas atom have been calculated at these optimized geometries using coupled cluster with single and double excitations and perturbative triples, CCSD(T)theory, extrapolating interaction energies to the basis set limit. Comparisons are made between the present data and the previously obtained helium results, as well as to those ofmore » the bare HM{sup +} molecules; furthermore, comparisons are made to the related M{sup +}–RG and M{sup 2+}–RG complexes. Partial atomic charge analyses have also been undertaken, and these used to test a simple charge-induced dipole model. Molecular orbital diagrams are presented together with contour plots of the natural orbitals from the quadratic configuration with single and double excitations (QCISD) density. The conclusion is that the majority of these complexes are physically bound, with very little sharing of electron density; however, for M = Be, and to a lesser extent M = Mg, some evidence for chemical effects is seen in HM{sup +}–RG complexes involving RG atoms with the higher atomic numbers.« less

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

PubMed

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

NASA Astrophysics Data System (ADS)

Ünal, Aslı; Bozkaya, Uǧur

2018-03-01

An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics.

PubMed

Ünal, Aslı; Bozkaya, Uğur

2018-03-28

An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol -1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol -1 . Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol -1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

Bayesian deconvolution and quantification of metabolites in complex 1D NMR spectra using BATMAN.

PubMed

Hao, Jie; Liebeke, Manuel; Astle, William; De Iorio, Maria; Bundy, Jacob G; Ebbels, Timothy M D

2014-01-01

Data processing for 1D NMR spectra is a key bottleneck for metabolomic and other complex-mixture studies, particularly where quantitative data on individual metabolites are required. We present a protocol for automated metabolite deconvolution and quantification from complex NMR spectra by using the Bayesian automated metabolite analyzer for NMR (BATMAN) R package. BATMAN models resonances on the basis of a user-controllable set of templates, each of which specifies the chemical shifts, J-couplings and relative peak intensities for a single metabolite. Peaks are allowed to shift position slightly between spectra, and peak widths are allowed to vary by user-specified amounts. NMR signals not captured by the templates are modeled non-parametrically by using wavelets. The protocol covers setting up user template libraries, optimizing algorithmic input parameters, improving prior information on peak positions, quality control and evaluation of outputs. The outputs include relative concentration estimates for named metabolites together with associated Bayesian uncertainty estimates, as well as the fit of the remainder of the spectrum using wavelets. Graphical diagnostics allow the user to examine the quality of the fit for multiple spectra simultaneously. This approach offers a workflow to analyze large numbers of spectra and is expected to be useful in a wide range of metabolomics studies.

A service concept and tools to improve maternal and newborn health in Nigeria and Uganda.

PubMed

Salgado, Mariana; Wendland, Melanie; Rodriguez, Damaris; Bohren, Meghan A; Oladapo, Olufemi T; Ojelade, Olubunmi A; Mugerwa, Kidza; Fawole, Bukola

2017-12-01

The "Better Outcomes in Labor Difficulty" (BOLD) project used a service design process to design a set of tools to improve quality of care during childbirth by strengthening linkages between communities and health facilities in Nigeria and Uganda. This paper describes the Passport to Safer Birth concept and the tools developed as a result. Service design methods were used to identify facilitators and barriers to quality care, and to develop human-centered solutions. The service design process had three phases: Research for Design, Concept Design, and Detail Design, undertaken in eight hospitals and catchment communities. The service concept "Better Beginnings" comprises three tools. The "Pregnancy Purse" provides educational information to women throughout pregnancy. The "Birth Board" is a visual communication tool that presents the labor and childbirth process. The "Family Pass" is a set of wearable passes for the woman and her supporter to facilitate communication of care preferences. The Better Beginnings service concept and tools form the basis for the promotion of access to information and knowledge acquisition, and could improve communication between the healthcare provider, the woman, and her family during childbirth. © 2017 International Federation of Gynecology and Obstetrics. The World Health Organization retains copyright and all other rights in the manuscript of this article as submitted for publication.

Observation impact studies with the Mercator Ocean analysis and forecasting systems

NASA Astrophysics Data System (ADS)

Remy, E. D.; Le Traon, P. Y.; Lellouche, J. M.; Drevillon, M.; Turpin, V.; Benkiran, M.

2016-02-01

Mercator Ocean produces and delivers in real-time ocean analysis and forecasts on a daily basis. The quality of the analysis highly relies on the availability and quality of the assimilated observations.Tools are developed to estimate the impact of the present network and to help designing the future evolutions of the observing systems in the context of near real time production of ocean analysis and forecasts. OSE and OSSE are the main approaches used in this context. They allow the assessment of the efficiency of a given data set to constrain the ocean model circulation through the data assimilation process. Illustrations will mainly focus on the present and future evolution of the Argo observation network and altimetry constellation, including the potential impact of future SWOT data. Our systems show clear sensitivities to observation array changes, mainly depending on the specified observation error and regional dynamic. Impact on non observed variables can be important and are important to evaluate. Dedicated diagnostics has to be define to measure the improvements bring by each data set. Alternative approaches to OSE and OSSE are also explored: approximate computation of DFS will be presented and discussed. Limitations of each approach will be discussed in the context of real time operation.

The automated system for technological process of spacecraft's waveguide paths soldering

NASA Astrophysics Data System (ADS)

Tynchenko, V. S.; Murygin, A. V.; Emilova, O. A.; Bocharov, A. N.; Laptenok, V. D.

2016-11-01

The paper solves the problem of automated process control of space vehicles waveguide paths soldering by means of induction heating. The peculiarities of the induction soldering process are analyzed and necessity of information-control system automation is identified. The developed automated system makes the control of the product heating process, by varying the power supplied to the inductor, on the basis of information about the soldering zone temperature, and stabilizing the temperature in a narrow range above the melting point of the solder but below the melting point of the waveguide. This allows the soldering process automating to improve the quality of the waveguides and eliminate burn-troughs. The article shows a block diagram of a software system consisting of five modules, and describes the main algorithm of its work. Also there is a description of the waveguide paths automated soldering system operation, for explaining the basic functions and limitations of the system. The developed software allows setting of the measurement equipment, setting and changing parameters of the soldering process, as well as view graphs of temperatures recorded by the system. There is shown the results of experimental studies that prove high quality of soldering process control and the system applicability to the tasks of automation.

Performance measurement in cancer care: uses and challenges.

PubMed

Lazar, G S; Desch, C E

1998-05-15

Unnecessary, inappropriate, and futile care are given in all areas of health care including cancer care. Not only does such care increase costs and waste precious resources, but patients may have adverse outcomes when the wrong care is given. One of the ways to address this issue is to measure performance with the use of administrative data sets. Through performance measurement, the best providers can be chosen, providers can be rewarded on the basis of the quality of their performance, opportunities for improvement can be identified, and variation in practice can be minimized. Purchasers should take leadership role in creating data sets that will enhance, clinical performance. Specifically, purchasers should require the following from payers: 1) staging information; 2) requirements and/or incentives for proper International Classification of Diseases coding, including other important (comorbid) conditions; 3) incentives or requirements for proper data collection if the payer is using a reimbursement strategy that places the risk on the provider; and 4) a willingness to collect and report information to providers of care, with a view toward increasing quality and decreasing the costs of cancer care. Demanding better clinical performance can lead to better outcomes. Once good data is presented to patients and providers, better clinical behavior and improved cancer care systems will quickly follow.

Consensus on Quality Indicators of Postgraduate Medical E-Learning: Delphi Study.

PubMed

de Leeuw, Robert Adrianus; Walsh, Kieran; Westerman, Michiel; Scheele, Fedde

2018-04-26

The progressive use of e-learning in postgraduate medical education calls for useful quality indicators. Many evaluation tools exist. However, these are diversely used and their empirical foundation is often lacking. We aimed to identify an empirically founded set of quality indicators to set the bar for “good enough” e-learning. We performed a Delphi procedure with a group of 13 international education experts and 10 experienced users of e-learning. The questionnaire started with 57 items. These items were the result of a previous literature review and focus group study performed with experts and users. Consensus was met when a rate of agreement of more than two-thirds was achieved. In the first round, the participants accepted 37 items of the 57 as important, reached no consensus on 20, and added 15 new items. In the second round, we added the comments from the first round to the items on which there was no consensus and added the 15 new items. After this round, a total of 72 items were addressed and, of these, 37 items were accepted and 34 were rejected due to lack of consensus. This study produced a list of 37 items that can form the basis of an evaluation tool to evaluate postgraduate medical e-learning. This is, to our knowledge, the first time that quality indicators for postgraduate medical e-learning have been defined and validated. The next step is to create and validate an e-learning evaluation tool from these items. ©Robert Adrianus de Leeuw, Kieran Walsh, Michiel Westerman, Fedde Scheele. Originally published in JMIR Medical Education (http://mededu.jmir.org), 26.04.2018.

Reaeration equations derived from U.S. geological survey database

USGS Publications Warehouse

Melching, C.S.; Flores, H.E.

1999-01-01

Accurate estimation of the reaeration-rate coefficient (K2) is extremely important for waste-load allocation. Currently, available K2 estimation equations generally yield poor estimates when applied to stream conditions different from those for which the equations were derived because they were derived from small databases composed of potentially highly inaccurate measurements. A large data set of K2 measurements made with tracer-gas methods was compiled from U.S. Geological Survey studies. This compilation included 493 reaches on 166 streams in 23 states. Careful screening to detect and eliminate erroneous measurements reduced the date set to 371 measurements. These measurements were divided into four subgroups on the basis of flow regime (channel control or pool and riffle) and stream scale (discharge greater than or less than 0.556 m3/s). Multiple linear regression in logarithms was applied to relate K2 to 12 stream hydraulic and water-quality characteristics. The resulting best-estimation equations had the form of semiempirical equations that included the rate of energy dissipation and discharge or depth and width as variables. For equation verification, a data set of K2 measurements made with tracer-gas procedures by other agencies was compiled from the literature. This compilation included 127 reaches on at least 24 streams in at least seven states. The standard error of estimate obtained when applying the developed equations to the U.S. Geological Survey data set ranged from 44 to 61%, whereas the standard error of estimate was 78% when applied to the verification data set.Accurate estimation of the reaeration-rate coefficient (K2) is extremely important for waste-load allocation. Currently, available K2 estimation equations generally yield poor estimates when applied to stream conditions different from those for which the equations were derived because they were derived from small databases composed of potentially highly inaccurate measurements. A large data set of K2 measurements made with tracer-gas methods was compiled from U.S. Geological Survey studies. This compilation included 493 reaches on 166 streams in 23 states. Careful screening to detect and eliminate erroneous measurements reduced the data set to 371 measurements. These measurements were divided into four subgroups on the basis of flow regime (channel control or pool and riffle) and stream scale (discharge greater than or less than 0.556 m3/s). Multiple linear regression in logarithms was applied to relate K2 to 12 stream hydraulic and water-quality characteristics. The resulting best-estimation equations had the form of semiempirical equations that included the rate of energy dissipation and discharge or depth and width as variables. For equation verification, a data set of K2 measurements made with tracer-gas procedures by other agencies was compiled from the literature. This compilation included 127 reaches on at least 24 streams in at least seven states. The standard error of estimate obtained when applying the developed equations to the U.S. Geological Survey data set ranged from 44 to 61%, whereas the standard error of estimate was 78% when applied to the verification data set.

Priority setting in practice: participants opinions on vertical and horizontal priority setting for reallocation.

PubMed

Waldau, Susanne; Lindholm, Lars; Wiechel, Anna Helena

2010-08-01

In the Västerbotten County Council in Sweden a priority setting process was undertaken to reallocate existing resources for funding of new methods and activities. Resources were created by limiting low priority services. A procedure for priority setting was constructed and fully tested by engaging the entire organisation. The procedure included priority setting within and between departments and political decision making. Participants' views and experiences were collected as a basis for future improvement of the process. Results indicate that participants appreciated the overall approach and methodology and wished to engage in their improvement. Among the improvement proposals is prolongation of the process in order to improve the knowledge base quality. The procedure for identification of new items for funding also needs to be revised. The priority setting process was considered an overall success because it fulfilled its political goals. Factors considered crucial for success are a wish among managers for an economic strategy that addresses existing internal resource allocation; process management characterized by goal orientation and clear leadership; an elaborate communications strategy integrated early in the process and its management; political unity in support of the procedure, and a strong political commitment throughout the process. Generalizability has already been demonstrated by several health care organisations that performed processes founded on this working model. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

LinkImputeR: user-guided genotype calling and imputation for non-model organisms.

PubMed

Money, Daniel; Migicovsky, Zoë; Gardner, Kyle; Myles, Sean

2017-07-10

Genomic studies such as genome-wide association and genomic selection require genome-wide genotype data. All existing technologies used to create these data result in missing genotypes, which are often then inferred using genotype imputation software. However, existing imputation methods most often make use only of genotypes that are successfully inferred after having passed a certain read depth threshold. Because of this, any read information for genotypes that did not pass the threshold, and were thus set to missing, is ignored. Most genomic studies also choose read depth thresholds and quality filters without investigating their effects on the size and quality of the resulting genotype data. Moreover, almost all genotype imputation methods require ordered markers and are therefore of limited utility in non-model organisms. Here we introduce LinkImputeR, a software program that exploits the read count information that is normally ignored, and makes use of all available DNA sequence information for the purposes of genotype calling and imputation. It is specifically designed for non-model organisms since it requires neither ordered markers nor a reference panel of genotypes. Using next-generation DNA sequence (NGS) data from apple, cannabis and grape, we quantify the effect of varying read count and missingness thresholds on the quantity and quality of genotypes generated from LinkImputeR. We demonstrate that LinkImputeR can increase the number of genotype calls by more than an order of magnitude, can improve genotyping accuracy by several percent and can thus improve the power of downstream analyses. Moreover, we show that the effects of quality and read depth filters can differ substantially between data sets and should therefore be investigated on a per-study basis. By exploiting DNA sequence data that is normally ignored during genotype calling and imputation, LinkImputeR can significantly improve both the quantity and quality of genotype data generated from NGS technologies. It enables the user to quickly and easily examine the effects of varying thresholds and filters on the number and quality of the resulting genotype calls. In this manner, users can decide on thresholds that are most suitable for their purposes. We show that LinkImputeR can significantly augment the value and utility of NGS data sets, especially in non-model organisms with poor genomic resources.

Jacobian projection reduced-order models for dynamic systems with contact nonlinearities

NASA Astrophysics Data System (ADS)

Gastaldi, Chiara; Zucca, Stefano; Epureanu, Bogdan I.

2018-02-01

In structural dynamics, the prediction of the response of systems with localized nonlinearities, such as friction dampers, is of particular interest. This task becomes especially cumbersome when high-resolution finite element models are used. While state-of-the-art techniques such as Craig-Bampton component mode synthesis are employed to generate reduced order models, the interface (nonlinear) degrees of freedom must still be solved in-full. For this reason, a new generation of specialized techniques capable of reducing linear and nonlinear degrees of freedom alike is emerging. This paper proposes a new technique that exploits spatial correlations in the dynamics to compute a reduction basis. The basis is composed of a set of vectors obtained using the Jacobian of partial derivatives of the contact forces with respect to nodal displacements. These basis vectors correspond to specifically chosen boundary conditions at the contacts over one cycle of vibration. The technique is shown to be effective in the reduction of several models studied using multiple harmonics with a coupled static solution. In addition, this paper addresses another challenge common to all reduction techniques: it presents and validates a novel a posteriori error estimate capable of evaluating the quality of the reduced-order solution without involving a comparison with the full-order solution.

Streamflow variation of forest covered catchments

NASA Astrophysics Data System (ADS)

Gribovszki, Z.; Kalicz, P.; Kucsara, M.

2003-04-01

Rainfall concentration and runoff, otherwise rainfall-runoff processes, which cause river water discharge fluctuation, is one of the basic questions of hydrology. Several social-economy demands have a strong connection with small or bigger rivers from the point of view both quantity and quality of the water. Gratification or consideration of these demands is complicated substantially that we have still poor knowledge about our stream-flow regime. Water resources mainly stem from upper watersheds. These upper watersheds are the basis of the water concentration process; therefore we have to improve our knowledge about hydrological processes coming up in these territories. In this article we present runoff regime of two small catchments on the basis of one year data. Both catchments have a similar magnitude 0.6 and 0.9 km^2. We have been analyzed in detail some hydrological elements: features of rainfall, discharge, rainfall induced flooding waves and basic discharge in rainless periods. Variances of these parameters have been analyzed in relation to catchments surface, vegetation coverage and forest management. Result data set well enforce our knowledge about small catchments hydrological processes. On the basis of these fundamentals we can plan more established the management of these lands (forest practices, civil engineering works, and usage of natural water resources).

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements

NASA Astrophysics Data System (ADS)

Martínez-Sánchez, Michael-Adán; Aquino, Norberto; Vargas, Rubicelia; Garza, Jorge

2017-12-01

The Schrödinger equation associated to the hydrogen atom confined by a dielectric continuum is solved exactly and suggests the appropriate basis set to be used when an atom is immersed in a dielectric continuum. Exact results show that this kind of confinement spread the electron density, which is confirmed through the Shannon entropy. The basis set suggested by the exact results is similar to Slater type orbitals and it was applied on two-electron atoms, where the H- ion ejects one electron for moderate confinements for distances much larger than those commonly used to generate cavities in solvent models.

Quality-control issues on high-resolution diagnostic monitors.

PubMed

Parr, L F; Anderson, A L; Glennon, B K; Fetherston, P

2001-06-01

Previous literature indicates a need for more data collection in the area of quality control of high-resolution diagnostic monitors. Throughout acceptance testing, which began in June 2000, stability of monitor calibration was analyzed. Although image quality on all monitors was found to be acceptable upon initial acceptance testing using VeriLUM software by Image Smiths, Inc (Germantown, MD), it was determined to be unacceptable during the clinical phase of acceptance testing. High-resolution monitors were evaluated for quality assurance on a weekly basis from installation through acceptance testing and beyond. During clinical utilization determination (CUD), monitor calibration was identified as a problem and the manufacturer returned and recalibrated all workstations. From that time through final acceptance testing, high-resolution monitor calibration and monitor failure rate remained a problem. The monitor vendor then returned to the site to address these areas. Monitor defocus was still noticeable and calibration checks were increased to three times per week. White and black level drift on medium-resolution monitors had been attributed to raster size settings. Measurements of white and black level at several different size settings were taken to determine the effect of size on white and black level settings. Black level remained steady with size change. White level appeared to increase by 2.0 cd/m2 for every 0.1 inches decrease in horizontal raster size. This was determined not to be the cause of the observed brightness drift. Frequency of calibration/testing is an issue in a clinical environment. The increased frequency required at our site cannot be sustained. The medical physics division cannot provide dedicated personnel to conduct the quality-assurance testing on all monitors at this interval due to other physics commitments throughout the hospital. Monitor access is also an issue due to radiologists' need to read images. Some workstations are in use 7 AM to 11 PM daily. An appropriate monitor calibration frequency must be established during acceptance testing to ensure unacceptable drift is not masked by excessive calibration frequency. Standards for acceptable black level and white level drift also need to be determined. The monitor vendor and hospital staff agree that currently, very small printed text is an acceptable method of determining monitor blur, however, a better method of determining monitor blur is being pursued. Although monitors may show acceptable quality during initial acceptance testing, they need to show sustained quality during the clinical acceptance-testing phase. Defocus, black level, and white level are image quality concerns, which need to be evaluated during the clinical phase of acceptance testing. Image quality deficiencies can have a negative impact on patient care and raise serious medical-legal concerns. The attention to quality control required of the hospital staff needs to be realistic and not have a significant impact on radiology workflow.

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

NASA Astrophysics Data System (ADS)

Misini Ignjatović, Majda; Caldararu, Octav; Dong, Geng; Muñoz-Gutierrez, Camila; Adasme-Carreño, Francisco; Ryde, Ulf

2016-09-01

We have estimated the binding affinity of three sets of ligands of the heat-shock protein 90 in the D3R grand challenge blind test competition. We have employed four different methods, based on five different crystal structures: first, we docked the ligands to the proteins with induced-fit docking with the Glide software and calculated binding affinities with three energy functions. Second, the docked structures were minimised in a continuum solvent and binding affinities were calculated with the MM/GBSA method (molecular mechanics combined with generalised Born and solvent-accessible surface area solvation). Third, the docked structures were re-optimised by combined quantum mechanics and molecular mechanics (QM/MM) calculations. Then, interaction energies were calculated with quantum mechanical calculations employing 970-1160 atoms in a continuum solvent, combined with energy corrections for dispersion, zero-point energy and entropy, ligand distortion, ligand solvation, and an increase of the basis set to quadruple-zeta quality. Fourth, relative binding affinities were estimated by free-energy simulations, using the multi-state Bennett acceptance-ratio approach. Unfortunately, the results were varying and rather poor, with only one calculation giving a correlation to the experimental affinities larger than 0.7, and with no consistent difference in the quality of the predictions from the various methods. For one set of ligands, the results could be strongly improved (after experimental data were revealed) if it was recognised that one of the ligands displaced one or two water molecules. For the other two sets, the problem is probably that the ligands bind in different modes than in the crystal structures employed or that the conformation of the ligand-binding site or the whole protein changes.

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.

PubMed

Misini Ignjatović, Majda; Caldararu, Octav; Dong, Geng; Muñoz-Gutierrez, Camila; Adasme-Carreño, Francisco; Ryde, Ulf

2016-09-01

We have estimated the binding affinity of three sets of ligands of the heat-shock protein 90 in the D3R grand challenge blind test competition. We have employed four different methods, based on five different crystal structures: first, we docked the ligands to the proteins with induced-fit docking with the Glide software and calculated binding affinities with three energy functions. Second, the docked structures were minimised in a continuum solvent and binding affinities were calculated with the MM/GBSA method (molecular mechanics combined with generalised Born and solvent-accessible surface area solvation). Third, the docked structures were re-optimised by combined quantum mechanics and molecular mechanics (QM/MM) calculations. Then, interaction energies were calculated with quantum mechanical calculations employing 970-1160 atoms in a continuum solvent, combined with energy corrections for dispersion, zero-point energy and entropy, ligand distortion, ligand solvation, and an increase of the basis set to quadruple-zeta quality. Fourth, relative binding affinities were estimated by free-energy simulations, using the multi-state Bennett acceptance-ratio approach. Unfortunately, the results were varying and rather poor, with only one calculation giving a correlation to the experimental affinities larger than 0.7, and with no consistent difference in the quality of the predictions from the various methods. For one set of ligands, the results could be strongly improved (after experimental data were revealed) if it was recognised that one of the ligands displaced one or two water molecules. For the other two sets, the problem is probably that the ligands bind in different modes than in the crystal structures employed or that the conformation of the ligand-binding site or the whole protein changes.

Escherichia coli and fecal-coliform bacteria as indicators of recreational water quality

USGS Publications Warehouse

Francy, D.S.; Myers, Donna N.; Metzker, K.D.

1993-01-01

In 1986, the U.S. Environmental Protection Agency (USEPA) recommended that Escherichia coli (E. coli) be used in place of fecal-coliform bacteria in State recreational water-quality standards as an indicator of fecal contamination. This announcement followed an epidemiological study in which E. coli concentration was shown to be a better predictor of swimming-associated gastrointestinal illness than fecal-coliform concentration. Water-resource managers from Ohio have decided to collect information specific to their waters and decide whether to use E. coli or fecal-coliform bacteria as the basis for State recreational water-quality standards. If one indicator is a better predictor of recreational water quality than the other and if the relation between the two indicators is variable, then the indicator providing the most accurate measure of recreational water quality should be used in water-quality standards. Water-quality studies of the variability of concentrations of E. coli to fecal-coliform bacteria have shown that (1) concentrations of the two indicators are positively correlated, (2) E. coli to fecal-coliform ratios differ considerably from site to site, and (3) the E. coli criteria recommended by USEPA may be more difficult to meet than current (1992) fecal-coliform standards. In this study, a statistical analysis was done on concentrations of E. coli and fecal-coliform bacteria in water samples collected by two government agencies in Ohio-- the U.S. Geological Survey (USGS) and the Ohio River Valley Water Sanitation Commission (ORSANCO). Data were organized initially into five data sets for statistical analysis: (1) Cuyahoga River, (2) Olentangy River, (3) Scioto River, (4) Ohio River at Anderson Ferry, and (5) Ohio River at Cincinnati Water Works and Tanners Creek. The USGS collected the data in sets 1, 2, and 3, whereas ORSANCO collected the data in sets 4 and 5. The relation of E. coli to fecal-coliform concentration was investigated by use of linear-regression analysis and analysis of covariance. Log-transformed E. coli and fecal-coliform concentrations were highly correlated in all data sets (r-values ranged from 0.929 to 0.984). Linear regression analysis on USGS and ORSANCO data sets showed that concentration of E. coli could be predicted from fecal-coliform concentration (coefficients of determination (R2) ranged from 0.863 to 0.970). Results of analysis of covariance (ANCOVA) indicated that the predictive equations among the three USGS data sets and two ORSANCO data sets were not significantly different and that the data could be pooled into two large data sets, one for USGS data and one for ORSANCO data. However, results of ANCOVA indicated that USGS and ORSANCO data could not be pooled into one large data set. Predictions of E. coli concentrations calculated for USGS And ORSANCO regression relations, based on fecal-coliform concentrations set to equal Ohio water-quality standards, further showed the differences in E. coli to fecal-coliform relations among data sets. For USGS data, a predicted geometric mean of 176 col/100 mL (number of colonies per 100 milliliters) was greater than the current geometric-mean E. coli standard for bathing water of 126 col/100mL. In contrast, for ORSANCO data, the predicted geometric mean of 101 col/100 mL was less than the current E. coli standard. The risk of illness associated with predicted E. coli concentrations for USGS and ORSANCO data was evaluated by use of the USEPA regression equation that predicts swimming-related gastroenteritis rates from E. coli concentrations.1 The predicted geometric-mean E. coli concentrations for bathing water of 176 col/100 mL for USGS data and 101 col/100 mL for ORSANCO data would allow 9.4 and 7.1 gastrointestinal illnesses per 1,000 swimmers, respectively. This prediction compares well with the illness rate of 8 individuals per 1,000 swimmers estimated by the USEPA for an E. coli concentration of 126 col/100 mL. Therefore, the

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

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

Varandas, A. J. C., E-mail: varandas@uc.pt; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória; Pansini, F. N. N.

2014-12-14

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme.more » Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.« less

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American statute applies and the acquisition cannot be set aside for...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

Current Applications of OMI Tropospheric NO2 Data for Air Quality and a Look to the Future

NASA Technical Reports Server (NTRS)

Pickering, Kenneth E.; Bucsela, E.; Allen, D.; Prados, A.; Gleason, J.; Kondragunta, S.

2010-01-01

Ozone Monitoring Instrument (OMI) Tropospheric NO2 products are being used to enhance the ability to monitor changes in NO2 air quality, update emission inventories, and evaluate regional air quality models. Trends in tropospheric column NO2 have been examined over the eastern United States in relation to emissions changes mandated by regulatory actions. Decreases of 20 to 40 percent over the period 2005 to 2008 were noted, largely in response to major emission reductions at power plants. The OMI data have been used to identify regions in which the opposite trend has been found. We have also used OMI NO2 in efforts to improve emission inventories for NOx emissions from soil. Lightning NOx emissions have been added to CMAQ, the US Environmental Protection Agency's regional air quality model. Evaluation of the resulting NO2 columns in the model is being conducted using the OMI NO2 observations. Community Multiscale Air Quality (CMAQ) together with the OMI NO2 data comprise a valuable tool for monitoring and predicting air quality. Looking to the future, we expect that the combination of Global Ozone Monitoring Experiment-2 (GOME-2) (morning) and OMI (afternoon) data sets obtained through use of the same retrieval algorithms will substantially increase the possibility of successful integration of satellite information into regional air quality forecast models. Farther down the road, we anticipate the Geostationary Coastal and Air Pollution Events (GEO-CAPE) platform to supply data possibly on an hourly basis, allowing much more comprehensive analysis of air quality from space.

Flat bases of invariant polynomials and P-matrices of E{sub 7} and E{sub 8}

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

Talamini, Vittorino

2010-02-15

Let G be a compact group of linear transformations of a Euclidean space V. The G-invariant C{sup {infinity}} functions can be expressed as C{sup {infinity}} functions of a finite basic set of G-invariant homogeneous polynomials, sometimes called an integrity basis. The mathematical description of the orbit space V/G depends on the integrity basis too: it is realized through polynomial equations and inequalities expressing rank and positive semidefiniteness conditions of the P-matrix, a real symmetric matrix determined by the integrity basis. The choice of the basic set of G-invariant homogeneous polynomials forming an integrity basis is not unique, so it ismore » not unique the mathematical description of the orbit space too. If G is an irreducible finite reflection group, Saito et al. [Commun. Algebra 8, 373 (1980)] characterized some special basic sets of G-invariant homogeneous polynomials that they called flat. They also found explicitly the flat basic sets of invariant homogeneous polynomials of all the irreducible finite reflection groups except of the two largest groups E{sub 7} and E{sub 8}. In this paper the flat basic sets of invariant homogeneous polynomials of E{sub 7} and E{sub 8} and the corresponding P-matrices are determined explicitly. Using the results here reported one is able to determine easily the P-matrices corresponding to any other integrity basis of E{sub 7} or E{sub 8}. From the P-matrices one may then write down the equations and inequalities defining the orbit spaces of E{sub 7} and E{sub 8} relatively to a flat basis or to any other integrity basis. The results here obtained may be employed concretely to study analytically the symmetry breaking in all theories where the symmetry group is one of the finite reflection groups E{sub 7} and E{sub 8} or one of the Lie groups E{sub 7} and E{sub 8} in their adjoint representations.« less

BASIS FOR PRIMARY AIR QUALITY CRITERIA AND STANDARDS

EPA Science Inventory

The Environmental Criteria and Assessment Office and the Office of Air Quality Planning and Standards are charged with responsibility for reviewing and assessing air quality criteria and air quality standards, respectively. Since adoption of the 1977 Clean Air Act Amendments, the...

Enhancing the spatial coverage of a regional high-quality hydraulic conductivity dataset with estimates made from domestic water-well specific-capacity tests

NASA Astrophysics Data System (ADS)

Priebe, Elizabeth H.; Neville, C. J.; Rudolph, D. L.

2018-03-01

The spatial coverage of hydraulic conductivity ( K) values for large-scale groundwater investigations is often poor because of the high costs associated with hydraulic testing and the large areas under investigation. Domestic water wells are ubiquitous and their well logs represent an untapped resource of information that includes mandatory specific-capacity tests, from which K can be estimated. These specific-capacity tests are routinely conducted at such low pumping rates that well losses are normally insignificant. In this study, a simple and practical approach to augmenting high-quality K values with reconnaissance-level K values from water-well specific-capacity tests is assessed. The integration of lesser quality K values from specific-capacity tests with a high-quality K data set is assessed through comparisons at two different scales: study-area-wide (a 600-km2 area in Ontario, Canada) and in a single geological formation within a portion of the broader study area (200 km2). Results of the comparisons demonstrate that reconnaissance-level K estimates from specific-capacity tests approximate the ranges and distributions of the high-quality K values. Sufficient detail about the physical basis and assumptions that are invoked in the development of the approach are presented here so that it can be applied with confidence by practitioners seeking to enhance their spatial coverage of K values with specific-capacity tests.

A projection-free method for representing plane-wave DFT results in an atom-centered basis

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

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strictmore » orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.« less

Nematodes Relevance in Soil Quality Management and their Significance as Biomarkers in Aquatic Substrates: Review.

PubMed

Akpheokhai, Leonard I; Oribhabor, Blessing J

2016-01-01

The interaction of man with the ecosystem is a major factor causing environmental pollution and its attendant consequences such as climate change in our world today. Patents relating to nematodes' relevance in soil quality management and their significance as biomarkers in aquatic substrates were reviewed. Nematodes are useful in rapid, easy and inexpensive method for testing the toxicity of substance (e.g. aquatic substrates). This review paper sets out to examine and discuss the issue of soil pollution, functions of nematodes in soil and aquatic substrates as well as bio-indicators in soil health management in terrestrial ecology. The information used were on the basis of secondary sources from previous research. It is abundantly clear that the population dynamics of plant parasitic or free-living nematodes have useful potentials as biomonitor for soil health and other forms of environmental contamination through agricultural activities, industrial pollution and oil spillage, and the analysis of nematode community structure could be used as complementary information obtained from conventional soil testing approaches.

Multisource data fusion for documenting archaeological sites

NASA Astrophysics Data System (ADS)

Knyaz, Vladimir; Chibunichev, Alexander; Zhuravlev, Denis

2017-10-01

The quality of archaeological sites documenting is of great importance for cultural heritage preserving and investigating. The progress in developing new techniques and systems for data acquisition and processing creates an excellent basis for achieving a new quality of archaeological sites documenting and visualization. archaeological data has some specific features which have to be taken into account when acquiring, processing and managing. First of all, it is a needed to gather as full as possible information about findings providing no loss of information and no damage to artifacts. Remote sensing technologies are the most adequate and powerful means which satisfy this requirement. An approach to archaeological data acquiring and fusion based on remote sensing is proposed. It combines a set of photogrammetric techniques for obtaining geometrical and visual information at different scales and detailing and a pipeline for archaeological data documenting, structuring, fusion, and analysis. The proposed approach is applied for documenting of Bosporus archaeological expedition of Russian State Historical Museum.

High-quality unsaturated zone hydraulic property data for hydrologic applications

USGS Publications Warehouse

Perkins, Kimberlie; Nimmo, John R.

2009-01-01

In hydrologic studies, especially those using dynamic unsaturated zone moisture modeling, calculations based on property transfer models informed by hydraulic property databases are often used in lieu of measured data from the site of interest. Reliance on database-informed predicted values has become increasingly common with the use of neural networks. High-quality data are needed for databases used in this way and for theoretical and property transfer model development and testing. Hydraulic properties predicted on the basis of existing databases may be adequate in some applications but not others. An obvious problem occurs when the available database has few or no data for samples that are closely related to the medium of interest. The data set presented in this paper includes saturated and unsaturated hydraulic conductivity, water retention, particle-size distributions, and bulk properties. All samples are minimally disturbed, all measurements were performed using the same state of the art techniques and the environments represented are diverse.

[Nutrition in older persons. Basis for functionality and quality of life].

PubMed

Bauer, J M

2011-08-01

With increasing age alterations of metabolism, appetite regulation, and body composition have been observed. As a consequence the risk of malnutrition is much higher in older than in younger persons. Though the highest prevalence rates have been described for the hospital and rehabilitation setting, most older persons with overt malnutrition are found in the community. Here persons with chronic comorbidity and low functionality show the highest risk. Routine screening for malnutrition is therefore indicated in older persons. For the successful treatment of malnutrition it is important to consider also medical and social etiologic factors before starting nutritional therapy. With regard to the preservation of muscle mass and muscle strength, adequate protein intake deserves careful consideration. Besides the implementation of regular snacks between meals, temporary application of oral supplements which are high in energy and protein is indicated. Especially during and after hospital stays, the beneficial interaction between nutrition and exercise has to be considered with regard to functionality and quality of life in older persons.

Australia and New Zealand Dialysis and Transplant Registry.

PubMed

McDonald, Stephen P

2015-06-01

The ANZDATA Registry includes all patients treated with renal replacement therapy (RRT) throughout Australia and New Zealand. Funding is predominantly from government sources, together with the non-government organization Kidney Health Australia. Registry operations are overseen by an Executive committee, and a Steering Committee with wide representation. Data is collected from renal units throughout Australia and New Zealand on a regular basis, and forwarded to the Registry. Areas covered include demographic details, primary renal disease, type of renal replacement therapy, process measures, and a variety of outcomes. From this data collection a number of themes of work are produced. These include production of Registry reports with an extensive range of national and regional data, a suite of quality assurance reports, key process indicator (KPI) reports, and data sets for a variety of audit and research purposes. The various types of information from the ANZDATA Registry are used in a wide variety of areas, including health services planning, safety and quality programs, and clinical research projects.

Adaptive compressed sensing of remote-sensing imaging based on the sparsity prediction

NASA Astrophysics Data System (ADS)

Yang, Senlin; Li, Xilong; Chong, Xin

2017-10-01

The conventional compressive sensing works based on the non-adaptive linear projections, and the parameter of its measurement times is usually set empirically. As a result, the quality of image reconstruction is always affected. Firstly, the block-based compressed sensing (BCS) with conventional selection for compressive measurements was given. Then an estimation method for the sparsity of image was proposed based on the two dimensional discrete cosine transform (2D DCT). With an energy threshold given beforehand, the DCT coefficients were processed with both energy normalization and sorting in descending order, and the sparsity of the image can be achieved by the proportion of dominant coefficients. And finally, the simulation result shows that, the method can estimate the sparsity of image effectively, and provides an active basis for the selection of compressive observation times. The result also shows that, since the selection of observation times is based on the sparse degree estimated with the energy threshold provided, the proposed method can ensure the quality of image reconstruction.

Adaptive compressed sensing of multi-view videos based on the sparsity estimation

NASA Astrophysics Data System (ADS)

Yang, Senlin; Li, Xilong; Chong, Xin

2017-11-01

The conventional compressive sensing for videos based on the non-adaptive linear projections, and the measurement times is usually set empirically. As a result, the quality of videos reconstruction is always affected. Firstly, the block-based compressed sensing (BCS) with conventional selection for compressive measurements was described. Then an estimation method for the sparsity of multi-view videos was proposed based on the two dimensional discrete wavelet transform (2D DWT). With an energy threshold given beforehand, the DWT coefficients were processed with both energy normalization and sorting by descending order, and the sparsity of the multi-view video can be achieved by the proportion of dominant coefficients. And finally, the simulation result shows that, the method can estimate the sparsity of video frame effectively, and provides an active basis for the selection of compressive observation times. The result also shows that, since the selection of observation times is based on the sparsity estimated with the energy threshold provided, the proposed method can ensure the reconstruction quality of multi-view videos.

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

NASA Astrophysics Data System (ADS)

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-01

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol-1. The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.

PubMed

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-28

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol(-1). The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Variables that Predict Serve Efficacy in Elite Men’s Volleyball with Different Quality of Opposition Sets

PubMed Central

Valhondo, Álvaro; Fernández-Echeverría, Carmen; González-Silva, Jara; Claver, Fernando; Moreno, M. Perla

2018-01-01

Abstract The objective of this study was to determine the variables that predicted serve efficacy in elite men’s volleyball, in sets with different quality of opposition. 3292 serve actions were analysed, of which 2254 were carried out in high quality of opposition sets and 1038 actions were in low quality of opposition sets, corresponding to a total of 24 matches played during the Men’s European Volleyball Championships held in 2011. The independent variables considered in this study were the serve zone, serve type, serving player, serve direction, reception zone, receiving player and reception type; the dependent variable was serve efficacy and the situational variable was quality of opposition sets. The variables that acted as predictors in both high and low quality of opposition sets were the serving player, reception zone and reception type. The serve type variable only acted as a predictor in high quality of opposition sets, while the serve zone variable only acted as a predictor in low quality of opposition sets. These results may provide important guidance in men’s volleyball training processes. PMID:29599869

Orthonormal vector polynomials in a unit circle, Part I: Basis set derived from gradients of Zernike polynomials.

PubMed

Zhao, Chunyu; Burge, James H

2007-12-24

Zernike polynomials provide a well known, orthogonal set of scalar functions over a circular domain, and are commonly used to represent wavefront phase or surface irregularity. A related set of orthogonal functions is given here which represent vector quantities, such as mapping distortion or wavefront gradient. These functions are generated from gradients of Zernike polynomials, made orthonormal using the Gram- Schmidt technique. This set provides a complete basis for representing vector fields that can be defined as a gradient of some scalar function. It is then efficient to transform from the coefficients of the vector functions to the scalar Zernike polynomials that represent the function whose gradient was fit. These new vector functions have immediate application for fitting data from a Shack-Hartmann wavefront sensor or for fitting mapping distortion for optical testing. A subsequent paper gives an additional set of vector functions consisting only of rotational terms with zero divergence. The two sets together provide a complete basis that can represent all vector distributions in a circular domain.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

NASA Astrophysics Data System (ADS)

Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

2018-02-01

We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Simplified DFT methods for consistent structures and energies of large systems

NASA Astrophysics Data System (ADS)

Caldeweyher, Eike; Gerit Brandenburg, Jan

2018-05-01

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

A practical radial basis function equalizer.

PubMed

Lee, J; Beach, C; Tepedelenlioglu, N

1999-01-01

A radial basis function (RBF) equalizer design process has been developed in which the number of basis function centers used is substantially fewer than conventionally required. The reduction of centers is accomplished in two-steps. First an algorithm is used to select a reduced set of centers that lie close to the decision boundary. Then the centers in this reduced set are grouped, and an average position is chosen to represent each group. Channel order and delay, which are determining factors in setting the initial number of centers, are estimated from regression analysis. In simulation studies, an RBF equalizer with more than 2000-to-1 reduction in centers performed as well as the RBF equalizer without reduction in centers, and better than a conventional linear equalizer.

Towards a Fuzzy Expert System on Toxicological Data Quality Assessment.

PubMed

Yang, Longzhi; Neagu, Daniel; Cronin, Mark T D; Hewitt, Mark; Enoch, Steven J; Madden, Judith C; Przybylak, Katarzyna

2013-01-01

Quality assessment (QA) requires high levels of domain-specific experience and knowledge. QA tasks for toxicological data are usually performed by human experts manually, although a number of quality evaluation schemes have been proposed in the literature. For instance, the most widely utilised Klimisch scheme1 defines four data quality categories in order to tag data instances with respect to their qualities; ToxRTool2 is an extension of the Klimisch approach aiming to increase the transparency and harmonisation of the approach. Note that the processes of QA in many other areas have been automatised by employing expert systems. Briefly, an expert system is a computer program that uses a knowledge base built upon human expertise, and an inference engine that mimics the reasoning processes of human experts to infer new statements from incoming data. In particular, expert systems have been extended to deal with the uncertainty of information by representing uncertain information (such as linguistic terms) as fuzzy sets under the framework of fuzzy set theory and performing inferences upon fuzzy sets according to fuzzy arithmetic. This paper presents an experimental fuzzy expert system for toxicological data QA which is developed on the basis of the Klimisch approach and the ToxRTool in an effort to illustrate the power of expert systems to toxicologists, and to examine if fuzzy expert systems are a viable solution for QA of toxicological data. Such direction still faces great difficulties due to the well-known common challenge of toxicological data QA that "five toxicologists may have six opinions". In the meantime, this challenge may offer an opportunity for expert systems because the construction and refinement of the knowledge base could be a converging process of different opinions which is of significant importance for regulatory policy making under the regulation of REACH, though a consensus may never be reached. Also, in order to facilitate the implementation of Weight of Evidence approaches and in silico modelling proposed by REACH, there is a higher appeal of numerical quality values than nominal (categorical) ones, where the proposed fuzzy expert system could help. Most importantly, the deriving processes of quality values generated in this way are fully transparent, and thus comprehensible, for final users, which is another vital point for policy making specified in REACH. Case studies have been conducted and this report not only shows the promise of the approach, but also demonstrates the difficulties of the approach and thus indicates areas for future development. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin -{1/2} Chain Model

NASA Astrophysics Data System (ADS)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-03-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2014-03-01

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526 Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin-1/2 Chain Model

NASA Astrophysics Data System (ADS)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-06-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5 D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

Methane occurrence in groundwater of south-central New York State, 2012: summary of findings

USGS Publications Warehouse

Heisig, Paul M.; Scott, Tia-Marie

2013-01-01

A survey of methane in groundwater was undertaken to document methane occurrence on the basis of hydrogeologic setting within a glaciated 1,810-square-mile area of south-central New York that has not seen shale-gas resource development. The adjacent region in northeastern Pennsylvania has undergone shale-gas resource development from the Marcellus Shale. Well construction and subsurface data were required for each well sampled so that the local hydrogeologic setting could be classified. All wells were also at least 1 mile from any known gas well (active, exploratory, or abandoned). Sixty-six domestic wells and similar purposed supply wells were sampled during summer 2012. Field water-quality characteristics (pH, specific conductance, dissolved oxygen, and temperature) were measured at each well, and samples were collected and analyzed for dissolved gases, including methane and short-chain hydrocarbons. Carbon and hydrogen isotopic ratios of methane were measured in 21 samples that had at least 0.3 milligram per liter (mg/L) methane.

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

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

Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2016-05-28

We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller–Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (Δ{sub ST}) of the naphthyne isomers strongly depend onmore » the equilibrium structures. For a consistent set of geometries, the Δ{sub ST} values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.« less

Future states: the axioms underlying prospective, future-oriented, health planning instruments.

PubMed

Koch, T

2001-02-01

Proscriptive planning exercises are critical to and generally accepted as integral to health planning at varying scales. These require specific instruments designed to predict future actions on the basis of present knowledge. At the macro-level of health economics, for example, a number of future-oriented Quality of Life Instruments (QL) are commonly employed. At the level of individual decision making, on the other hand, Advance Directives (AD's) are advanced as a means by which healthy individuals can assure their wishes will be carried out if at some future point they are incapacitated. As proscriptive tools, both instrument classes appear to share an axiomatic set whose individual parts have not been rigorously considered. This paper attempts to first identify and then consider a set of five axioms underlying future oriented health planning instruments. These axioms are then critiqued using data from a pre-test survey designed specifically to address their assumptions. Results appear to challenge the validity of the axioms underlying the proscriptive planning instruments.

Improving the quality of biomarker candidates in untargeted metabolomics via peak table-based alignment of comprehensive two-dimensional gas chromatography-mass spectrometry data

PubMed Central

Bean, Heather D.; Hill, Jane E.; Dimandja, Jean-Marie D.

2015-01-01

The potential of high-resolution analytical technologies like GC×GC/TOF MS in untargeted metabolomics and biomarker discovery has been limited by the development of fully automated software that can efficiently align and extract information from multiple chromatographic data sets. In this work we report the first investigation on a peak-by-peak basis of the chromatographic factors that impact GC×GC data alignment. A representative set of 16 compounds of different chromatographic characteristics were followed through the alignment of 63 GC×GC chromatograms. We found that varying the mass spectral match parameter had a significant influence on the alignment for poorly- resolved peaks, especially those at the extremes of the detector linear range, and no influence on well- chromatographed peaks. Therefore, optimized chromatography is required for proper GC×GC data alignment. Based on these observations, a workflow is presented for the conservative selection of biomarker candidates from untargeted metabolomics analyses. PMID:25857541

New potential energy surface for the HCS{sup +}–He system and inelastic rate coefficients

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

Dubernet, Marie-Lise; Quintas-Sánchez, Ernesto; Tuckey, Philip

2015-07-28

A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS{sup +}–He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS{sup +} by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO{sup +}–He system.more » The HCS{sup +}–He rate coefficients for the strongest transitions differ by factors of up to 2.5 from previous rate coefficients; thus, analysis of astrophysical spectra should be reconsidered with the new rate coefficients.« less

Outpatient and Inpatient Single-Level Cervical Total Disc Replacement: A Comparison of 30-day Outcomes.

PubMed

Segal, Dale N; Wilson, Jacob M; Staley, Christopher; Yoon, Tim S

2018-06-11

Retrospective cohort study. To compare 30-day postoperative outcomes between patients undergoing outpatient and inpatient single-level cervical total disc replacement surgery. Cervical total disc replacement (TDR) is a motion sparing treatment for cervical radiculopathy and myelopathy. It is an alternative to anterior cervical discectomy and fusion (ACDF) with a similar complication rate. Like ACDF, it may be performed in the inpatient or outpatient setting. Efforts to reduce healthcare costs are driving spine surgery to be performed in the outpatient setting. As cervical total disc replacement surgery continues to gain popularity, the safety of treating patients on an outpatient basis needs to be validated. The National Surgical Quality Improvement Program (NSQIP) database was queried for patients who underwent single-level cervical disc replacement surgery between 2006-2015. Complication data including 30-day complications, reoperation rate, readmission rate, and length of stay data was compared between the inpatient and outpatient cohort using univariate analysis. There were 531 (34.2%) patients treated as outpatients and 1,022 (65.8%) were treated on an inpatient basis. The two groups had similar baseline characteristics. The overall 30-day complication rate was 1.4% for inpatients and 0.6% for outpatients. Reoperation rate was 0.6% for inpatient and 0.4% for outpatients. Readmission rate was 0.9% and 0.8% for inpatient and outpatient, respectively. There were no statistical differences identified in rates of readmission, reoperation, or complication between the inpatient and outpatient cohorts. There was no difference between 30-day complications, readmission and reoperation rates between inpatients and outpatients who underwent a single-level cervical total disc replacement. Furthermore, the overall 30-day complication rates were low. This study supports that single-level cervical TDR can be performed safely in an outpatient setting. 3.

Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation.

PubMed

Wolf, Alexander; Reiher, Markus; Hess, Bernd Artur

2004-05-08

The first molecular calculations with the generalized Douglas-Kroll method up to fifth order in the external potential (DKH5) are presented. We study the spectroscopic parameters and electron affinity of the tin oxide molecule SnO and its anion SnO(-) applying nonrelativistic as well as relativistic calculations with higher orders of the DK approximation. In order to guarantee highly accurate results close to the basis set limit, an all-electron basis for Sn of at least quintuple-zeta quality has been constructed and optimized. All-electron CCSD(T) calculations of the potential energy curves of both SnO and SnO(-) reproduce the experimental values very well. Relative energies and valence properties are already well described with the established standard second-order approximation DKH2 and the higher-order corrections DKH3-DKH5 hardly affect these quantities. However, an accurate description of total energies and inner-shell properties requires superior relativistic schemes up to DKH5. (c) 2004 American Institute of Physics.

[Quality standards for ultrasound assessment of the superficial venous system of the lower limbs. Report of the French Society for Vascular Medicine].

PubMed

Auvert, J-F; Chleir, F; Coppé, G; Hamel-Desnos, C; Moraglia, L; Pichot, O

2014-02-01

The quality standards of the French Society for Vascular Medicine for the ultrasound assessment of the superficial venous system of the lower limbs are based on the two following requirements: technical know-how (mastering the use of ultrasound devices and the method of examination); medical know-how (ability to adapt the methods and scope of the examination to its clinical indications and purpose and to rationally analyze and interpret its results). To describe an optimal method of examination in relation to the clinical question and hypothesis; to achieve consistent practice, methods, glossary terminologies and reporting; to provide good practice reference points and to promote a high quality process. The three levels of examination. Their clinical indications and goals. The reference standard examination (level 2) and its variants according to clinical needs. The minimal content of the examination report, the letter to the referring physician (synthesis, conclusion and management suggestions) and iconography. Commented glossary (anatomy, hemodynamics, semiology). Technical basis. Ultrasound devices settings. We discuss of use of Duplex ultrasound for the assessment of the superficial veins of the lower limbs in vascular medicine practice. Copyright © 2014. Published by Elsevier Masson SAS.

Water pollution and the public trust doctrine

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

Johnson, R.W.

The prior appropriation system has served well in the Western US for 125 years, providing a legal regime that permits and encourages enormous economic growth of agriculture, industry and municipalities. This system, however, both in its inception and current application, fails to address or protect public interests in fisheries, recreation, environmental quality, and clean water. As a result, serious nonpoint water pollution problems are occurring throughout the West. Such pollution can be regulated either by the courts or the legislatures under the public trust doctrine, which antedates the prior appropriation system, and which protects fisheries and water quality. No onemore » - including irrigators, industries or cities with appropriative rights - has a vested, constitutionally protected property right to degrade the quality of public waters. Some states are adopting police power regulations to control nonpoint pollution. Others are approaching the problem through the prior appropriation system itself, taking the position that beneficial use means use that does not harm the public through pollution. The public trust doctrine is not a panacea that will instantly solve all the conflicts that now surround the prior appropriation system. It should be considered, however, as a basis for setting standards as best practicable technology or best management practice.« less

INDUSTRIE 4.0 - Automation in weft knitting technology

NASA Astrophysics Data System (ADS)

Simonis, K.; Gloy, Y.-S.; Gries, T.

2016-07-01

Industry 4.0 applies to the knitting industry. Regarding the knitting process retrofitting activities are executed mostly manually by an operator on the basis on the operator's experience. In doing so, the knitted fabric is not necessarily produced in the most efficient way regarding process speed and fabric quality aspects. The knitting division at ITA is concentrating on project activities regarding automation and Industry 4.0. ITA is working on analysing the correspondences of the knitting process parameters and their influence on the fabric quality. By using e.g. the augmented reality technology, the operator will be supported when setting up the knitting machine in case of product or pattern change - or in case of an intervention when production errors occur. Furthermore, the RFID-Technology offers great possibilities to ensure information flow between sub-processes of the fragmented textile process chain. ITA is using RFID-chips to save yarn production information and connect the information to the fabric producing machine control. In addition, ITA is currently working on integrating image processing systems into the large circular knitting machine in order to ensure online-quality measurement of the knitted fabrics. This will lead to a self-optimizing and selflearning knitting machine.

Quantitative and qualitative trophectoderm grading allows for prediction of live birth and gender.

PubMed

Ebner, Thomas; Tritscher, Katja; Mayer, Richard B; Oppelt, Peter; Duba, Hans-Christoph; Maurer, Maria; Schappacher-Tilp, Gudrun; Petek, Erwin; Shebl, Omar

2016-01-01

Prolonged in vitro culture is thought to affect pre- and postnatal development of the embryo. This prospective study was set up to determine whether quality/size of inner cell mass (ICM) (from which the fetus ultimately develops) and trophectoderm (TE) (from which the placenta ultimately develops) is reflected in birth and placental weight, healthy live-birth rate, and gender after fresh and frozen single blastocyst transfer. In 225 patients, qualitative scoring of blastocysts was done according to the criteria expansion, ICM, and TE appearance. In parallel, all three parameters were quantified semi-automatically. TE quality and cell number were the only parameters that predicted treatment outcome. In detail, pregnancies that continued on to a live birth could be distinguished from those pregnancies that aborted on the basis of TE grade and cell number. Male blastocysts had a 2.53 higher chance of showing TE of quality A compared to female ones. There was no correlation between the appearance of both cell lineages and birth or placental weight, respectively. The presented correlation of TE with outcome indicates that TE scoring could replace ICM scoring in terms of priority. This would automatically require a rethinking process in terms of blastocyst selection and cryopreservation strategy.

Neural network approximation of tip-abrasion effects in AFM imaging

NASA Astrophysics Data System (ADS)

Bakucz, Peter; Yacoot, Andrew; Dziomba, Thorsten; Koenders, Ludger; Krüger-Sehm, Rolf

2008-06-01

The abrasion (wear) of tips used in scanning force microscopy (SFM) directly influences SFM image quality and is therefore of great relevance to quantitative SFM measurements. The increasing implementation of automated SFM measurement schemes has become a strong driving force for increasing efforts towards the prediction of tip wear, as it needs to be ensured that the probe is exchanged before a level of tip wear is reached that adversely affects the measurement quality. In this paper, we describe the identification of tip abrasion in a system of SFM measurements. We attempt to model the tip-abrasion process as a concatenation of a mapping from the measured AFM data to a regression vector and a nonlinear mapping from the regressor space to the output space. The mapping is formed as a basis function expansion. Feedforward neural networks are used to approximate this mapping. The one-hidden layer network gave a good quality of fit for the training and test sets for the tip-abrasion system. We illustrate our method with AFM measurements of both fine periodic structures and randomly oriented sharp features and compare our neural network results with those obtained using other methods.

FDA perspective on specifications for biotechnology products--from IND to PLA.

PubMed

Murano, G

1997-01-01

Quality standards are obligatory throughout development, approval and post-marketing phases of biotechnology-derived products, thus assuring product identity, purity, and potency/strength. The process of developing and setting specifications should be based on sound science and should represent a logical progression of actions based on the use of experiential data spanning manufacturing process validation, consistency in production, and characterization of relevant product properties/attributes, by multiple analytical means. This interactive process occurs in phases, varying in rigour. It is best described as encompassing a framework which starts with the implementation of realistic/practical operational quality limits, progressing to the establishment/adoption of more stringent specifications. The historical database is generated from preclinical, toxicology and early clinical lots. This supports the clinical development programme which, as it progresses, allows for further assay method validation/refinement, adoption/addition due to relevant or newly recognized product attributes or rejection due to irrelevance. In the next phase, (licensing/approval) specifications are set through extended experience and validation of both the preparative and analytical processes, to include availability of suitable reference standards and extensive product characterization throughout its proposed dating period. Subsequent to product approval, the incremental database of test results serves as a natural continuum for further evolving/refining specifications. While there is considerable latitude in the kinds of testing modalities finally adopted to establish product quality on a routine basis, for both drugs and drug products, it is important that the selection takes into consideration relevant (significant) product characteristics that appropriately reflect on identity, purity and potency.

Measuring Social Relationships in Different Social Systems: The Construction and Validation of the Evaluation of Social Systems (EVOS) Scale

PubMed Central

Aguilar-Raab, Corina; Grevenstein, Dennis; Schweitzer, Jochen

2015-01-01

Social interactions have gained increasing importance, both as an outcome and as a possible mediator in psychotherapy research. Still, there is a lack of adequate measures capturing relational aspects in multi-person settings. We present a new measure to assess relevant dimensions of quality of relationships and collective efficacy regarding interpersonal interactions in diverse personal and professional social systems including couple partnerships, families, and working teams: the EVOS. Theoretical dimensions were derived from theories of systemic family therapy and organizational psychology. The study was divided in three parts: In Study 1 (N = 537), a short 9-item scale with two interrelated factors was constructed on the basis of exploratory factor analysis. Quality of relationship and collective efficacy emerged as the most relevant dimensions for the quality of social systems. Study 2 (N = 558) confirmed the measurement model using confirmatory factor analysis and established validity with measures of family functioning, life satisfaction, and working team efficacy. Measurement invariance was assessed to ensure that EVOS captures the same latent construct in all social contexts. In Study 3 (N = 317), an English language adaptation was developed, which again confirmed the original measurement model. The EVOS is a theory-based, economic, reliable, and valid measure that covers important aspects of social relationships, applicable for different social systems. It is the first instrument of its kind and an important addition to existing measures of social relationships and related outcome measures in therapeutic and other counseling settings involving multiple persons. PMID:26200357

Evaluating Health Information Systems Using Ontologies

PubMed Central

Anderberg, Peter; Larsson, Tobias C; Fricker, Samuel A; Berglund, Johan

2016-01-01

Background There are several frameworks that attempt to address the challenges of evaluation of health information systems by offering models, methods, and guidelines about what to evaluate, how to evaluate, and how to report the evaluation results. Model-based evaluation frameworks usually suggest universally applicable evaluation aspects but do not consider case-specific aspects. On the other hand, evaluation frameworks that are case specific, by eliciting user requirements, limit their output to the evaluation aspects suggested by the users in the early phases of system development. In addition, these case-specific approaches extract different sets of evaluation aspects from each case, making it challenging to collectively compare, unify, or aggregate the evaluation of a set of heterogeneous health information systems. Objectives The aim of this paper is to find a method capable of suggesting evaluation aspects for a set of one or more health information systems—whether similar or heterogeneous—by organizing, unifying, and aggregating the quality attributes extracted from those systems and from an external evaluation framework. Methods On the basis of the available literature in semantic networks and ontologies, a method (called Unified eValuation using Ontology; UVON) was developed that can organize, unify, and aggregate the quality attributes of several health information systems into a tree-style ontology structure. The method was extended to integrate its generated ontology with the evaluation aspects suggested by model-based evaluation frameworks. An approach was developed to extract evaluation aspects from the ontology that also considers evaluation case practicalities such as the maximum number of evaluation aspects to be measured or their required degree of specificity. The method was applied and tested in Future Internet Social and Technological Alignment Research (FI-STAR), a project of 7 cloud-based eHealth applications that were developed and deployed across European Union countries. Results The relevance of the evaluation aspects created by the UVON method for the FI-STAR project was validated by the corresponding stakeholders of each case. These evaluation aspects were extracted from a UVON-generated ontology structure that reflects both the internally declared required quality attributes in the 7 eHealth applications of the FI-STAR project and the evaluation aspects recommended by the Model for ASsessment of Telemedicine applications (MAST) evaluation framework. The extracted evaluation aspects were used to create questionnaires (for the corresponding patients and health professionals) to evaluate each individual case and the whole of the FI-STAR project. Conclusions The UVON method can provide a relevant set of evaluation aspects for a heterogeneous set of health information systems by organizing, unifying, and aggregating the quality attributes through ontological structures. Those quality attributes can be either suggested by evaluation models or elicited from the stakeholders of those systems in the form of system requirements. The method continues to be systematic, context sensitive, and relevant across a heterogeneous set of health information systems. PMID:27311735

Evaluating Health Information Systems Using Ontologies.

PubMed

Eivazzadeh, Shahryar; Anderberg, Peter; Larsson, Tobias C; Fricker, Samuel A; Berglund, Johan

2016-06-16

There are several frameworks that attempt to address the challenges of evaluation of health information systems by offering models, methods, and guidelines about what to evaluate, how to evaluate, and how to report the evaluation results. Model-based evaluation frameworks usually suggest universally applicable evaluation aspects but do not consider case-specific aspects. On the other hand, evaluation frameworks that are case specific, by eliciting user requirements, limit their output to the evaluation aspects suggested by the users in the early phases of system development. In addition, these case-specific approaches extract different sets of evaluation aspects from each case, making it challenging to collectively compare, unify, or aggregate the evaluation of a set of heterogeneous health information systems. The aim of this paper is to find a method capable of suggesting evaluation aspects for a set of one or more health information systems-whether similar or heterogeneous-by organizing, unifying, and aggregating the quality attributes extracted from those systems and from an external evaluation framework. On the basis of the available literature in semantic networks and ontologies, a method (called Unified eValuation using Ontology; UVON) was developed that can organize, unify, and aggregate the quality attributes of several health information systems into a tree-style ontology structure. The method was extended to integrate its generated ontology with the evaluation aspects suggested by model-based evaluation frameworks. An approach was developed to extract evaluation aspects from the ontology that also considers evaluation case practicalities such as the maximum number of evaluation aspects to be measured or their required degree of specificity. The method was applied and tested in Future Internet Social and Technological Alignment Research (FI-STAR), a project of 7 cloud-based eHealth applications that were developed and deployed across European Union countries. The relevance of the evaluation aspects created by the UVON method for the FI-STAR project was validated by the corresponding stakeholders of each case. These evaluation aspects were extracted from a UVON-generated ontology structure that reflects both the internally declared required quality attributes in the 7 eHealth applications of the FI-STAR project and the evaluation aspects recommended by the Model for ASsessment of Telemedicine applications (MAST) evaluation framework. The extracted evaluation aspects were used to create questionnaires (for the corresponding patients and health professionals) to evaluate each individual case and the whole of the FI-STAR project. The UVON method can provide a relevant set of evaluation aspects for a heterogeneous set of health information systems by organizing, unifying, and aggregating the quality attributes through ontological structures. Those quality attributes can be either suggested by evaluation models or elicited from the stakeholders of those systems in the form of system requirements. The method continues to be systematic, context sensitive, and relevant across a heterogeneous set of health information systems.

Themes in the literature related to cardiovascular disease risk reduction.

PubMed

Cohen, Shannon Munro; Kataoka-Yahiro, Merle

2009-01-01

This article aimed to identify themes in the literature related to patient-healthcare provider beliefs, barriers to adherence, and interventions pertaining to cardiovascular disease risk reduction. Twenty quantitative and qualitative primary research studies including 2 meta-analyses published between 1995 and 2008 were analyzed for themes and practice implications to synthesize existing research on cardiovascular disease risk reduction. Databases searched included EBSCO, CINAHL, MEDLINE, ScienceDirect, HealthSource, and PsychLit using the search terms patient- provider adherence, adherence and shared decision making, adherence and decision support, patient- provider goal setting, and cardiovascular disease risk reduction. The emergent themes found in this literature review included (1) complex medication regimens; (2) risk perception, quality of life, and competing priorities; (3) motivation for change; (4) provider clinical inertia; and (5) goal setting, feedback, and reminders. Studies reporting the highest rates of adherence to cardiovascular disease risk reduction recommendations incorporated patient-provider goal setting and decision support, self-management techniques, and personalized printed communication. Goal setting in cardiovascular disease risk reduction is a relatively unexplored area and is an important component of shared decision making and adherence to cardiovascular disease health recommendations. The following review will address the 5 themes identified in more detail and provide a basis for improved clinical practice.

The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals.

PubMed

Przybytek, Michal; Helgaker, Trygve

2013-08-07

We analyze the accuracy of the Coulomb energy calculated using the Gaussian-and-finite-element-Coulomb (GFC) method. In this approach, the electrostatic potential associated with the molecular electronic density is obtained by solving the Poisson equation and then used to calculate matrix elements of the Coulomb operator. The molecular electrostatic potential is expanded in a mixed Gaussian-finite-element (GF) basis set consisting of Gaussian functions of s symmetry centered on the nuclei (with exponents obtained from a full optimization of the atomic potentials generated by the atomic densities from symmetry-averaged restricted open-shell Hartree-Fock theory) and shape functions defined on uniform finite elements. The quality of the GF basis is controlled by means of a small set of parameters; for a given width of the finite elements d, the highest accuracy is achieved at smallest computational cost when tricubic (n = 3) elements are used in combination with two (γ(H) = 2) and eight (γ(1st) = 8) Gaussians on hydrogen and first-row atoms, respectively, with exponents greater than a given threshold (αmin (G)=0.5). The error in the calculated Coulomb energy divided by the number of atoms in the system depends on the system type but is independent of the system size or the orbital basis set, vanishing approximately like d(4) with decreasing d. If the boundary conditions for the Poisson equation are calculated in an approximate way, the GFC method may lose its variational character when the finite elements are too small; with larger elements, it is less sensitive to inaccuracies in the boundary values. As it is possible to obtain accurate boundary conditions in linear time, the overall scaling of the GFC method for large systems is governed by another computational step-namely, the generation of the three-center overlap integrals with three Gaussian orbitals. The most unfavorable (nearly quadratic) scaling is observed for compact, truly three-dimensional systems; however, this scaling can be reduced to linear by introducing more effective techniques for recognizing significant three-center overlap distributions.

Validation of quality indicators for the organization of palliative care: a modified RAND Delphi study in seven European countries (the Europall project).

PubMed

Woitha, Kathrin; Van Beek, Karen; Ahmed, Nisar; Jaspers, Birgit; Mollard, Jean M; Ahmedzai, Sam H; Hasselaar, Jeroen; Menten, Johan; Vissers, Kris; Engels, Yvonne

2014-02-01

Validated quality indicators can help health-care professionals to evaluate their medical practices in a comparative manner to deliver optimal clinical care. No international set of quality indicators to measure the organizational aspects of palliative care settings exists. To develop and validate a set of structure and process indicators for palliative care settings in Europe. A two-round modified RAND Delphi process was conducted to rate clarity and usefulness of a previously developed set of 110 quality indicators. In total, 20 multi-professional palliative care teams of centers of excellence from seven European countries. In total, 56 quality indicators were rated as useful. These valid quality indicators concerned the following domains: the definition of a palliative care service (2 quality indicators), accessibility to palliative care (16 quality indicators), specific infrastructure to deliver palliative care (8 quality indicators), symptom assessment tools (1 quality indicator), specific personnel in palliative care services (9 quality indicators), documentation methodology of clinical data (14 quality indicators), evaluation of quality and safety procedures (1 quality indicator), reporting of clinical activities (1 quality indicator), and education in palliative care (4 quality indicator). The modified RAND Delphi process resulted in 56 international face-validated quality indicators to measure and compare organizational aspects of palliative care. These quality indicators, aimed to assess and improve the organization of palliative care, will be pilot tested in palliative care settings all over Europe and be used in the EU FP7 funded IMPACT project.

[Points of view: the role of quality measurement from the Federal Joint Committee's perspective].

PubMed

Klakow-Franck, Regina

2014-01-01

The Federal Joint Committee (G-BA) is a central decision-making body that issues binding directives to ensure the quality of both inpatient and outpatient health care services within the German Statutory Health Insurance system. Quality measurement on the basis of quality indicators has proceeded furthest in the field of external quality assurance (QA) of inpatient services. Originally designed for quality development in a "protected environment" through learning from better practices, it has been faced with new expectations since competitive elements have been introduced into the health care system. The economisation of medicine is de facto the driving force of the development of QA measures. In terms of health policy, the 2013 coalition agreement includes "a renaissance of the concept of quality competition". In particular, this is meant to strengthen the decision-making options of insured persons by creating more transparency into the quality of not only inpatient but also outpatient care and, if necessary, to support the possibility of selective agreements with individual health insurance funds. The campaign planned to improve the quality of hospitals also provides for a quality-oriented advancement of hospital planning and funding; and the Federal Joint Committee, supported by the new Institute for Quality Assurance and Transparency in the Healthcare System in accordance with Section 137a of Book V of the Social Code (SGB V) in the GKV-FQWG version will be assigned new tasks within this context, too. On the whole, the measures already agreed upon in the Act to Improve the Financial Structure and Quality of the Statutory Health Insurance System (GKV-FQWG) and—as far as can now be anticipated—the proceedings of the working group set up between the German government and the German federal states indicate that there is a high need to improve the methods and tools of external quality assurance available, starting with questions about the validity of the quality indicators used and their relevance to patient care. Special issues and tasks require the development of new methods and tools. The need for paying more attention to the patient perspective will pose a particular challenge to future quality measurement. Additional information about the QA documentation of health care providers and the basis of social data that should be used preferentially can be gained from patient surveys. Despite the high political expectations (for example, concerning the development of online charts comparing the quality of inpatient care delivery), the Federal Joint Committee should not overlook the necessity of embedding quality measurement and public reporting into a comprehensive quality framework which can be used to promote continuous quality improvement through a structured feedback of the results to health care providers. In addition, we need a consistent patient orientation and a systematic evaluation of the QA measures employed. By networking more closely with evidence-based medicine and health services research, quality assurance may give rise to a systematic quality research from which genuine quality and care objectives can be derived and which, as an integral part of a "learning care", supports a patient-oriented advancement of care structures. Copyright © 2014. Published by Elsevier GmbH.

Quality Perception within Corporate E-Learning Providers in Catalonia

ERIC Educational Resources Information Center

Sangra, Albert; Fernandez-Michels, Pedro

2011-01-01

Purpose: The paper seeks to describe the Catalan corporate e-learning providers from the perspective of quality perception, quality assessment and quality control. Design/methodology/approach: A literature review reveals key aspects of the definition of quality in e-learning. The results of the review constitute the basis for exploratory research…

Selected aspects of prior and likelihood information for a Bayesian classifier in a road safety analysis.

PubMed

Nowakowska, Marzena

2017-04-01

The development of the Bayesian logistic regression model classifying the road accident severity is discussed. The already exploited informative priors (method of moments, maximum likelihood estimation, and two-stage Bayesian updating), along with the original idea of a Boot prior proposal, are investigated when no expert opinion has been available. In addition, two possible approaches to updating the priors, in the form of unbalanced and balanced training data sets, are presented. The obtained logistic Bayesian models are assessed on the basis of a deviance information criterion (DIC), highest probability density (HPD) intervals, and coefficients of variation estimated for the model parameters. The verification of the model accuracy has been based on sensitivity, specificity and the harmonic mean of sensitivity and specificity, all calculated from a test data set. The models obtained from the balanced training data set have a better classification quality than the ones obtained from the unbalanced training data set. The two-stage Bayesian updating prior model and the Boot prior model, both identified with the use of the balanced training data set, outperform the non-informative, method of moments, and maximum likelihood estimation prior models. It is important to note that one should be careful when interpreting the parameters since different priors can lead to different models. Copyright © 2017 Elsevier Ltd. All rights reserved.

The Effects of Mind Subtraction Meditation on Breast Cancer Survivors' Psychological and Spiritual Well-being and Sleep Quality: A Randomized Controlled Trial in South Korea.

PubMed

Yun, Mi Ra; Song, Misoon; Jung, Kyung-Hae; Yu, Boas J; Lee, Kyung Jae

Most breast cancer survivors experience psychological and spiritual distress, including depression, anxiety, perceived stress, and loss of meaningfulness in life. This distress can negatively impact physical health, quality of life, and quality of sleep. The aim of this study was to compare and examine the effectiveness of mind subtraction meditation (MSM) and a self-management education (SME) group on breast cancer survivors. A randomized controlled trial was conducted with South Korean female breast cancer survivors (stages I-III). Self-reported questionnaires were administered to both MSM group (n = 22) and SME group (n = 24) to measure psychological and spiritual well-being, as well as quality of sleep. Compared with the SME group, the MSM group reported a significant decrease in depression (P = .034), anxiety (P = .036), and perceived stress (P = .009) and an increase in quality of life (P < .001), satisfaction with life (P < .001), posttraumatic growth (P = .007), and quality of sleep (P = .010). Mind subtraction meditation may have positive therapeutic effects among breast cancer survivors. This meditation program may be useful to manage psychological and spiritual distress, as well as improve quality of life and sleep, in clinical settings among breast cancer survivors. This study demonstrated the clinical effectiveness and the feasibility of applying the MSM method to breast cancer survivors. The participants had a high attendance rate in the program, which speaks to the likelihood of the applicability of the meditation program on an outpatient basis.

Air quality management in China: issues, challenges, and options.

PubMed

Wang, Shuxiao; Hao, Jiming

2012-01-01

This article analyzed the control progress and current status of air quality, identified the major air pollution issues and challenges in future, proposed the long-term air pollution control targets, and suggested the options for better air quality in China. With the continuing growth of economy in the next 10-15 years, China will face a more severe situation of energy consumption, electricity generation and vehicle population leading to increase in multiple pollutant emissions. Controlling regional air pollution especially fine particles and ozone, as well as lowering carbon emissions from fossil fuel consumption will be a big challenge for the country. To protect public health and the eco-system, the ambient air quality in all Chinese cities shall attain the national ambient air quality standards (NAAQS) and ambient air quality guideline values set by the World Health Organization (WHO). To achieve the air quality targets, the emissions of SO2, NOx, PM10, and volatile organic compounds (VOC) should decrease by 60%, 40%, 50%, and 40%, respectively, on the basis of that in 2005. A comprehensive control policy focusing on multiple pollutants and emission sources at both the local and regional levels was proposed to mitigate the regional air pollution issue in China. The options include development of clean energy resources, promotion of clean and efficient coal use, enhancement of vehicle pollution control, implementation of synchronous control of multiple pollutants including SO2, NOx, VOC, and PM emissions, joint prevention and control of regional air pollution, and application of climate friendly air pollution control measures.

Application of two quality indices as monitoring and management tools of rivers. Case study: the Imera Meridionale River, Italy.

PubMed

Bonanno, Giuseppe; Lo Giudice, Rosa

2010-04-01

On the basis of the European Water Framework Directive (2000/60), the water resources of the member states of the European Community should reach good quality standards by 2015. Although such regulations illustrate the basic points for a comprehensive and effective policy of water monitoring and management, no practical tools are provided to face and solve the issues concerning freshwater ecosystems such as rivers. The Italian government has developed a set of regulations as adoption of the European Directive but failed to indicate feasible procedures for river monitoring and management. On a local scale, Sicilian authorities have implemented monitoring networks of watersheds, aiming at describing the general conditions of rivers. However, such monitoring programs have provided a relatively fragmentary picture of the ecological conditions of the rivers. In this study, the integrated use of environmental quality indices is proposed as a methodology able to provide a practical approach to river monitoring and management. As a case study, the Imera Meridionale River, Sicily's largest river, was chosen. The water quality index developed by the U.S. National Sanitation Foundation and the floristic quality index based on the Wilhelm method were applied. The former enabled us to describe the water quality according to a spatial-temporal gradient, whereas the latter focused on the ecological quality of riparian vegetation. This study proposes a holistic view of river ecosystems by considering biotic and abiotic factors in agreement with the current European regulations. How the combined use of such indices can guide sustainable management efforts is also discussed.

Statistical methods of fracture characterization using acoustic borehole televiewer log interpretation

NASA Astrophysics Data System (ADS)

Massiot, Cécile; Townend, John; Nicol, Andrew; McNamara, David D.

2017-08-01

Acoustic borehole televiewer (BHTV) logs provide measurements of fracture attributes (orientations, thickness, and spacing) at depth. Orientation, censoring, and truncation sampling biases similar to those described for one-dimensional outcrop scanlines, and other logging or drilling artifacts specific to BHTV logs, can affect the interpretation of fracture attributes from BHTV logs. K-means, fuzzy K-means, and agglomerative clustering methods provide transparent means of separating fracture groups on the basis of their orientation. Fracture spacing is calculated for each of these fracture sets. Maximum likelihood estimation using truncated distributions permits the fitting of several probability distributions to the fracture attribute data sets within truncation limits, which can then be extrapolated over the entire range where they naturally occur. Akaike Information Criterion (AIC) and Schwartz Bayesian Criterion (SBC) statistical information criteria rank the distributions by how well they fit the data. We demonstrate these attribute analysis methods with a data set derived from three BHTV logs acquired from the high-temperature Rotokawa geothermal field, New Zealand. Varying BHTV log quality reduces the number of input data points, but careful selection of the quality levels where fractures are deemed fully sampled increases the reliability of the analysis. Spacing data analysis comprising up to 300 data points and spanning three orders of magnitude can be approximated similarly well (similar AIC rankings) with several distributions. Several clustering configurations and probability distributions can often characterize the data at similar levels of statistical criteria. Thus, several scenarios should be considered when using BHTV log data to constrain numerical fracture models.

The w-effect in interferometric imaging: from a fast sparse measurement operator to superresolution

NASA Astrophysics Data System (ADS)

Dabbech, A.; Wolz, L.; Pratley, L.; McEwen, J. D.; Wiaux, Y.

2017-11-01

Modern radio telescopes, such as the Square Kilometre Array, will probe the radio sky over large fields of view, which results in large w-modulations of the sky image. This effect complicates the relationship between the measured visibilities and the image under scrutiny. In algorithmic terms, it gives rise to massive memory and computational time requirements. Yet, it can be a blessing in terms of reconstruction quality of the sky image. In recent years, several works have shown that large w-modulations promote the spread spectrum effect. Within the compressive sensing framework, this effect increases the incoherence between the sensing basis and the sparsity basis of the signal to be recovered, leading to better estimation of the sky image. In this article, we revisit the w-projection approach using convex optimization in realistic settings, where the measurement operator couples the w-terms in Fourier and the de-gridding kernels. We provide sparse, thus fast, models of the Fourier part of the measurement operator through adaptive sparsification procedures. Consequently, memory requirements and computational cost are significantly alleviated at the expense of introducing errors on the radio interferometric data model. We present a first investigation of the impact of the sparse variants of the measurement operator on the image reconstruction quality. We finally analyse the interesting superresolution potential associated with the spread spectrum effect of the w-modulation, and showcase it through simulations. Our c++ code is available online on GitHub.

Geometry-dependent atomic multipole models for the water molecule.

PubMed

Loboda, O; Millot, C

2017-10-28

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

The role of histopathology in forensic practice: an overview.

PubMed

Dettmeyer, R B

2014-09-01

The role of forensic histopathology in routine practice is to establish the cause of death in particular cases. This is achieved on the basis of microscopic analysis of representative cell and tissue samples taken from the major internal organs and from abnormal findings made at autopsy. A prerequisite of this is adherence to the quality standards set out for conventional histological/cytological staining and enzyme histochemical and immunohistochemical methods. The interpretation of histological findings is performed by taking into account macroscopic autopsy findings and information on previous history. Histological analysis may prompt postmortem biochemical and chemical-toxicological investigations. The results of histological analysis need to be classified by experts in the context of the available information and the need to withstand the scrutiny of other experts.

Statistics for nuclear engineers and scientists. Part 1. Basic statistical inference

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

Beggs, W.J.

1981-02-01

This report is intended for the use of engineers and scientists working in the nuclear industry, especially at the Bettis Atomic Power Laboratory. It serves as the basis for several Bettis in-house statistics courses. The objectives of the report are to introduce the reader to the language and concepts of statistics and to provide a basic set of techniques to apply to problems of the collection and analysis of data. Part 1 covers subjects of basic inference. The subjects include: descriptive statistics; probability; simple inference for normally distributed populations, and for non-normal populations as well; comparison of two populations; themore » analysis of variance; quality control procedures; and linear regression analysis.« less

Basic primitives for molecular diagram sketching

PubMed Central

2010-01-01

A collection of primitive operations for molecular diagram sketching has been developed. These primitives compose a concise set of operations which can be used to construct publication-quality 2 D coordinates for molecular structures using a bare minimum of input bandwidth. The input requirements for each primitive consist of a small number of discrete choices, which means that these primitives can be used to form the basis of a user interface which does not require an accurate pointing device. This is particularly relevant to software designed for contemporary mobile platforms. The reduction of input bandwidth is accomplished by using algorithmic methods for anticipating probable geometries during the sketching process, and by intelligent use of template grafting. The algorithms and their uses are described in detail. PMID:20923555

The Molecular Structure of cis-FONO

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Dateo, Christopher E.; Rice, Julia E.; Langhoff, Stephen R. (Technical Monitor)

1994-01-01

The molecular structure of cis-FONO has been determined with the CCSD(T) correlation method using an spdf quality basis set. In agreement with previous coupled-cluster calculations but in disagreement with density functional theory, cis-FONO is found to exhibit normal bond distances. The quadratic and cubic force fields of cis-FONO have also been determined in order to evaluate the effect of vibrational averaging on the molecular geometry. Vibrational averaging is found to increase bond distances, as expected, but it does not affect the qualitative nature of the bonding. The CCSD(T)/spdf harmonic frequencies of cis-FONO support our previous assertion that a band observed at 1200 /cm is a combination band (upsilon(sub 3) + upsilon(sub 4)), and not a fundamental.

Geometry-dependent atomic multipole models for the water molecule

NASA Astrophysics Data System (ADS)

Loboda, O.; Millot, C.

2017-10-01

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Poland action plan for water and wastewater: Bielsko-biala and Warsaw, Poland. Export trade information

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

NONE

The Goczalkowice Reservoir in the Katowice voivodeship in the Upper Silesia area of Poland. It serves as a major source of water for the population of the Upper Selesia region. In 1987 a major shift took place in the ecology of the reservoir. The shift resulted in major algae blooms which caused problems at the water treatment plant. The primary purpose of the study was to more specifically define the water quality problem of the Goczalkowice Reservoir, to determine it causes and to develop a set of recommendations leading to a solution. The report would then become the basis formore » proposals for financing of one or more projects needed to implement its recommendations.« less

Sparse representation of Gravitational Sound

NASA Astrophysics Data System (ADS)

Rebollo-Neira, Laura; Plastino, A.

2018-03-01

Gravitational Sound clips produced by the Laser Interferometer Gravitational-Wave Observatory (LIGO) and the Massachusetts Institute of Technology (MIT) are considered within the particular context of data reduction. We advance a procedure to this effect and show that these types of signals can be approximated with high quality using significantly fewer elementary components than those required within the standard orthogonal basis framework. Furthermore, a local measure sparsity is shown to render meaningful information about the variation of a signal along time, by generating a set of local sparsity values which is much smaller than the dimension of the signal. This point is further illustrated by recourse to a more complex signal, generated by Milde Science Communication to divulge Gravitational Sound in the form of a ring tone.

The low-lying quartet electronic states of group 14 diatomic borides XB (X = C, Si, Ge, Sn, Pb)

NASA Astrophysics Data System (ADS)

Pontes, Marcelo A. P.; de Oliveira, Marcos H.; Fernandes, Gabriel F. S.; Da Motta Neto, Joaquim D.; Ferrão, Luiz F. A.; Machado, Francisco B. C.

2018-04-01

The present work focuses in the characterization of the low-lying quartet electronic and spin-orbit states of diatomic borides XB, in which X is an element of group 14 (C, Si, Ge, Sn, PB). The wavefunction was obtained at the CASSCF/MRCI level with a quintuple-ζ quality basis set. Scalar relativistic effects were also taken into account. A systematic and comparative analysis of the spectroscopic properties for the title molecular series was carried out, showing that the (1)4Π→X4Σ- transition band is expected to be measurable by emission spectroscopy to the GeB, SnB and PbB molecules, as already observed for the lighter CB and SiB species.

Dimensional analysis using toric ideals: primitive invariants.

PubMed

Atherton, Mark A; Bates, Ronald A; Wynn, Henry P

2014-01-01

Classical dimensional analysis in its original form starts by expressing the units for derived quantities, such as force, in terms of power products of basic units [Formula: see text] etc. This suggests the use of toric ideal theory from algebraic geometry. Within this the Graver basis provides a unique primitive basis in a well-defined sense, which typically has more terms than the standard Buckingham approach. Some textbook examples are revisited and the full set of primitive invariants found. First, a worked example based on convection is introduced to recall the Buckingham method, but using computer algebra to obtain an integer [Formula: see text] matrix from the initial integer [Formula: see text] matrix holding the exponents for the derived quantities. The [Formula: see text] matrix defines the dimensionless variables. But, rather than this integer linear algebra approach it is shown how, by staying with the power product representation, the full set of invariants (dimensionless groups) is obtained directly from the toric ideal defined by [Formula: see text]. One candidate for the set of invariants is a simple basis of the toric ideal. This, although larger than the rank of [Formula: see text], is typically not unique. However, the alternative Graver basis is unique and defines a maximal set of invariants, which are primitive in a simple sense. In addition to the running example four examples are taken from: a windmill, convection, electrodynamics and the hydrogen atom. The method reveals some named invariants. A selection of computer algebra packages is used to show the considerable ease with which both a simple basis and a Graver basis can be found.

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

50 CFR 403.04 - Determinations and hearings under section 109(c) of the MMPA.

Code of Federal Regulations, 2010 CFR

2010-10-01

... management program the state must provide for a process, consistent with section 109(c) of the Act, to... must include the elements set forth below. (b) Basis, purpose, and scope. The process set forth in this... made solely on the basis of the record developed at the hearing. The state agency in making its final...

Life cycle impact assessment weights to support environmentally preferable purchasing in the United States.

PubMed

Gloria, Thomas P; Lippiatt, Barbara C; Cooper, Jennifer

2007-11-01

LCA is a quantitative method for understanding the environmental impacts of a product, yet all product purchasing decisions are ultimately subjective. Weights are the nexus between the quantitative results of LCA and the values-based, subjective choices of decision makers. In May 2007, NIST introduced a new optional weight set in Version 4.0 of the BEES software. Three key points about this new optional weight set are the basis for discussion in this paper: The new weight set was created specifically in the context of BEES. It is intended to support a practical method to assist environmentally preferable purchasing in the United States based on LCIA results. This is in contrast to the weight sets currently in BEES, which are based on generalist perspectives. The new weight set was created by a multi-stakeholder panel via the AHP method, and is a synthesis of panelists' perspectives on the relative importance of each environmental impact category in BEES. The weight set draws on each panelist's personal and professional understanding of, and value attributed to, each impact category. While the synthesized weight set may not equally satisfy each panelist's view of impact importance, it does reflect contemporary values in applying LCAto real world decisions, and represents one approach others can learn from in producing weight sets. The new weight set offers BEES users an additional option for synthesizing and comparing the environmental performance of building products and making purchasing decisions. In so doing, it strengthens the decision-making process, which is important when making product comparisons in the public domain. The Weight Set: Across all panelists and with explicit consideration of all time horizons, anthropogenic contributions to global warming, weighted at 29%, was judged most important, yet not so important that decisions can be made solely on the basis of this impact. A strong tail of other concerns include fossil fuel depletion (10%), criteria air pollutants (9%), water intake/use (8%), human health cancerous effects (8%), ecological toxicity (7%), eutrophication of water bodies (6%), land use (6%), and human health noncancerous effects (5%). Also of interest are the identified impact areas of concern assigned the lowest weights: smog formation (4%), indoor air quality (3%), acidification (3%), and ozone depletion (2%). Their low weights may indicate that there is not as much immediate concern or that the remedial actions associated with the impact for the most part are underway.

Time Domain Propagation of Quantum and Classical Systems using a Wavelet Basis Set Method

NASA Astrophysics Data System (ADS)

Lombardini, Richard; Nowara, Ewa; Johnson, Bruce

2015-03-01

The use of an orthogonal wavelet basis set (Optimized Maximum-N Generalized Coiflets) to effectively model physical systems in the time domain, in particular the electromagnetic (EM) pulse and quantum mechanical (QM) wavefunction, is examined in this work. Although past research has demonstrated the benefits of wavelet basis sets to handle computationally expensive problems due to their multiresolution properties, the overlapping supports of neighboring wavelet basis functions poses problems when dealing with boundary conditions, especially with material interfaces in the EM case. Specifically, this talk addresses this issue using the idea of derivative matching creating fictitious grid points (T.A. Driscoll and B. Fornberg), but replaces the latter element with fictitious wavelet projections in conjunction with wavelet reconstruction filters. Two-dimensional (2D) systems are analyzed, EM pulse incident on silver cylinders and the QM electron wave packet circling the proton in a hydrogen atom system (reduced to 2D), and the new wavelet method is compared to the popular finite-difference time-domain technique.

Rational and irrational clinical strategies for collaborative medicine.

PubMed

Hammerly, Milt

2002-01-01

Individual practitioners and health care systems/organizations increasingly understand the rationale for collaborative medicine. An absence of collaboration can compromise the quality and safety of patient care. But having a rationale to provide collaborative medicine without also having a rational clinical strategy can be equally compromising to the quality and safety of patient care. Reasonable evidentiary criteria must be used to determine whether specific therapies merit inclusion or exclusion in a collaborative medicine model. Ranking therapies hierarchically on the basis of their risk-benefit ratio simplifies matching of therapies with the needs of the patient. A unifying taxonomy that categorizes all therapies (complementary/alternative and conventional) on the basis of how we think they work (presumed mechanisms of action) facilitates development of a clinical strategy for collaborative medicine. On the basis of these principles, a rational clinical strategy for collaborative medicine is described to help optimize the quality and safety of patient care.

[Compatibility of different quality control systems].

PubMed

Invernizzi, Enrico

2002-01-01

Management of the good laboratory practice (GLP) quality system presupposes its linking to a basic recognized and approved quality system, from which it can draw on management procedures common to all quality systems, such as the ISO 9000 set of norms. A quality system organized in this way can also be integrated with other dedicated quality systems, or parts of them, to obtain principles or management procedures for specific topics. The aim of this organization is to set up a reliable, recognized quality system compatible with the principles of GLP and other quality management systems, which provides users with a simplified set of easily accessible management tools and answers. The organization of this quality system is set out in the quality assurance programme, which is actually the document in which the test facility incorporates the GLP principles into its own quality organization.

Economic evaluations of non-communicable disease interventions in developing countries: a critical review of the evidence base

PubMed Central

Mulligan, Jo-Ann; Walker, Damian; Fox-Rushby, Julia

2006-01-01

Background Demographic projections suggest a major increase in non-communicable disease (NCD) mortality over the next two decades in developing countries. In a climate of scarce resources, policy-makers need to know which interventions represent value for money. The prohibitive cost of performing multiple economic evaluations has generated interest in transferring the results of studies from one setting to another. This paper aims to bridge the gap in the current literature by critically evaluating the available published data on economic evaluations of NCD interventions in developing countries. Methods We identified and reviewed the methodological quality of 32 economic evaluations of NCD interventions in developing countries. Developing countries were defined according to the World Bank classification for low- and lower middle-income countries. We defined NCDs as the 12 categories listed in the 1993 World Bank report Investing in Health. English language literature was searched for the period January 1984 and January 2003 inclusive in Medline, Science Citation Index, HealthStar, NHS Economic Evaluation Database and Embase using medical subheading terms and free text searches. We then assessed the quality of studies according to a set of pre-defined technical criteria. Results We found that the quality of studies was poor and resource allocation decisions made by local and global policy-makers on the basis of this evidence could be misleading. Furthermore we have identified some clear gaps in the literature, particularly around injuries and strategies for tackling the consequences of the emerging tobacco epidemic. Conclusion In the face of poor evidence the role of so-called generalised cost-effectiveness analyses has an important role to play in aiding public health decision-making at the global level. Further research is needed to investigates the causes of variation among cost, effects and cost-effectiveness data within and between settings. Such analyses still need to take a broad view, present data in a transparent manner and take account of local constraints. PMID:16584546