Suite Of Programs Research Articles

Improving the Efficiency of Software Reliability Demonstration Testing by Introducing Testing Effectiveness

For highly reliable software systems, it is expensive, time consuming, or even infeasible to perform reliability testing via a conventional software reliability demonstration testing (SRDT) plan. Moreover, in the traditional SRDT approach, the various characteristics of the software system or test sets are not considered when making the testing schemes. Some studies have focused on the effect of software testability on SRDT, but only limited situations were discussed, and many theoretical and practical problems have been left unresolved. In this paper, an extended study on the quantitative relation between test effectiveness (TE) and test effort for SRDT is proposed. Theoretical derivation is put forward by performing statistical analysis for the test suite according to TE. The combinations of all the cases of zero-failure and revealed nonzero failure, as well as discrete-type software and continuous-type software, are studied with the corresponding failure probability models constructed. That is, zero-failure and nonzero failure, as well as discrete-type software and continuous-type software, respectively, constitute the symmetry and asymmetry of SRDT. Finally, we illustrated all the models and performed applications on the Siemens program suite. The experimental results show that within the same limitation of requirements and confidence levels, this approach can effectively reduce the number of test cases and the test duration, i.e., accelerate the test process and improve the efficiency of the SRDT.

Developing interoperable, accessible software via the atomic, molecular, and optical sciences gateway: A case study of the B-spline atomic R-matrix code graphical user interface.

The Atomic, Molecular, and Optical Science (AMOS) Gateway is a comprehensive cyberinfrastructure for research and educational activities in computational AMO science. The B-Spline atomic R-Matrix (BSR) suite of programs is one of several computer programs currently available on the gateway. It is an excellent example of the gateway's potential to increase the scientific productivity of AMOS users. While the suite is available to be used in batch mode, its complexity does not make it well-suited to the approach taken in the gateway's default setup. The complexity originates from the need to execute many different computations and to construct generally complex workflows, requiring numerous input files that must be used in a specific sequence. The BSR graphical user interface described in this paper was developed to considerably simplify employing the BSR codes on the gateway, making BSR available to a large group of researchers and students interested in AMO science.

A new activity model for biotite and its application

A new activity model for biotite is formulated in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-O2 (KFMASHTO), which extends that for the KFMASH system by introducing a titanium-biotite and a ferric-biotite end-member (tbio: K(TiMg2)[(O)2(AlSi3)O10] and fbio: K(Fe3+Mg2)[(OH)2(Al2Si2)O10]), as well as a pyrophyllite end-member (pyp: Al2[(OH)2Si4O10]) that accounts for the presence of octahedral excess-Al in natural biotites. Phonon calculations applying density functional theory (DFT) using the software Castep yielded the standard entropies of tbio and fbio as Sotbio = 328.06 J/(mol·K) and Sofbio = 301.69 J/(mol·K), and their heat capacity functions. From experimental phase-equilibrium data, the enthalpy of formation value of tbio was constrained as ΔHf,tbioo\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Delta {H}_{f,tbio}^{o}$$\\end{document} = −6124.68 ± 3.33 kJ/mol. Natural data were used to derive ΔHf,fbioo\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Delta {H}_{f,fbio}^{o}$$\\end{document}= −5935.3 ± 6.6 kJ/mol. The single-defect DFT method was applied to parameterize important macroscopic mixing properties (macro-W’s) involving tbio and pyp end-members in the model (fbio was treated ideal). Castep-derived microscopic interaction energies (micro-w’s) are presented herein for KFMASH-biotite. The octahedral same-site (M1) Mg–Al mixing micro-w (wMgAl(M1)), the same-site tetrahedral Si-Al mixing parameter (wSiAl(T1)) and the related cross-site term are: wMgAl(M1) = 82.5 kJ/mol, wSiAl(T1) = 95.6 kJ/mol (two T1-sites) and wMgAlAlSi(M1T1)=\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${w}_{MgAlAlSi(M1T1)}=$$\\end{document} 175.1 kJ/mol. The linear combination of these micro-w’s gives a macroscopic Wphleas = 18.8 kJ/mol, that is not transferable to other mineral groups. Micro w’s for Mg-Fe mixing in biotite (wMgFe(M1), wMgFe(M2),wMgMgFeFe(M1M2)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${w}_{MgMgFeFe(M1M2)}$$\\end{document}), are all close to ideality. The biotite activity model of this study is thus a first example of next-generation activity models that use DFT- and thus physically based micro-w’s and reassembled macro-W’s for petrological calculations. Test calculations on 5 samples from low- to high-grade metamorphic environments covering metapelite to greywacke bulk-compositions using Perple_X suite of programs illustrate the performance of the new biotite activity model. Computed mineral-chemistries are in all cases in better agreement with measured compositions than resulting from published activity models of biotite.

Rational analysis of hydrogen bonding interaction in phenazine, 2-hydroxynaphthalene (1:1) cocrystal: from molecular modeling to photophysical properties.

Organic cocrystals have a wide range of applications in the field of optics due to their photo responsive property. We present here a newly synthesized phenazine 2-hydroxynaphthalene (1:1) cocrystal, its structural and theoretical calculations which tend to the nonlinear optical property. In the crystal structure of the title cocrystal, the phenazine and 2-hydroxynaphthalene molecules from one- and two-dimensional supramolecular frameworks via O‒H…N hydrogen bonds and C‒H…N, C‒H…π interaction, respectively. The phenazine molecules from an infinite off-set stacking through π…π interactionin the three-dimensional molecular packing of the title cocrystal. The contribution of intermolecular interaction in the three-dimensional molecular packing and the interaction energy calculation is studied by the Hirshfeld surface analysis. The molecular geometry retrieved from the experimental X-ray diffraction analysis is in good agreement with the theoretically calculated parameters. Further, the molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis have been carried out to study the charge distribution and molecular reactive mechanism. Third-order nonlinear optical property of the cocrystals has been analyzed by Z-scan measurements. The determined nonlinear optical absorption coefficient value 6.442 × 10-05 (m/W) and the nonlinear refractive index value - 5.535 × 10-2 (m/W) suggest that the crystalline solid can be a good choice of potential nonlinear optical material. The crystal structures of phenazine 2-hydroxynaphthalene cocrystal was solved by direct methods procedure using SHELXS program and refined by full-matrix least square procedure on F2 using SHELXL-2018 program on Olex2 software. The computational calculation has been carried out using DFT/B3LYP quantum chemical function with triple zeta 6-311 + + basis set in the ground state molecular stability using Gaussian 09W program suite. The Hirshfeld surface analysis mapping, associated 2D fingerprint plot, and intermolecular molecular interaction energy calculations were carried out using CrystalExplorer (version 21.5) software.

CoOMBE: A suite of open-source programs for the integration of the optical Bloch equations and Maxwell-Bloch equations

The programs described in this article and distributed with it aim (1) at integrating the optical Bloch equations governing the time evolution of the density matrix representing the quantum state of an atomic system driven by laser or microwave fields, and (2) at integrating the 1D Maxwell-Bloch equations for one or two laser fields co-propagating in an atomic vapour. The rotating wave approximation is assumed. These programs can also be used for more general quantum dynamical systems governed by the Lindblad master equation. They are written in Fortran 90; however, their use does not require any knowledge of Fortran programming. Methods for solving the optical Bloch equations in the rate equations limit, for calculating the steady-state density matrix and for formulating the optical Bloch equations in the weak probe approximation are also described. Program summaryProgram Title: CoOMBECPC Library link to program files:https://doi.org/10.17632/5wsg9d52dk.1Developers' repository link:https://github.com/durham-qlm/CoOMBELicensing provisions: GPLv3Programming language: Fortran 90Nature of problem: The present programs can be used for the following operations: (1) Integrating the optical-Bloch equations within the rotating wave approximation for a multi-state atomic system. At the choice of the user, the calculation will return either the time-dependent density matrix at given times or the density matrix in the long time limit if the system evolves into a steady state in that limit. The calculation can be done with or without averaging over the thermal velocity distribution of the atoms. The number of atomic states which can be included in the calculation is limited only by the CPU time available and possibly by memory requirements. An arbitrarily large number of laser or microwave fields can be included in the calculation if these fields are all CW. This number is currently limited to one or two for fields that are not all CW. The calculation can be done in the weak probe approximation, or in the rate equations approximation, or without assuming either of these two approximations. Calculating refractive indexes, absorption coefficients and complex susceptibilities is also possible. (2) Integrating the 1D Maxwell-Bloch equations in the slowly varying envelope approximation for one or two fields co-propagating in a single-species atomic vapour. Although geared towards the case of atoms interacting with laser fields, this code can also be used for more general quantum systems with similar equations of motion (e.g., molecular systems, spin systems, etc.).Solution method: The Lindblad master equation is expressed as a system of homogeneous first order linear differential equations, which are transformed as required and solved to obtain the density matrix representing the state of the atomic system. A variety of methods are offered to this end. The same approach is also used in the calculation of the polarisation of the medium when integrating the Maxwell-Bloch equations. The latter are integrated over space using predictor-corrector methods. The library includes a general driving program making it possible to use these codes without additional program development. The distribution also includes examples of the use of a container for running these programs without a pre-installed Fortran compiler.

Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation.

In this article, the theoretical photoionization spectroscopy of the aziridine (C2H5N) molecule is investigated. To start with, we have optimized the geometry of this molecule at the neutral electronic ground state at the density functional theory/augmented correlation-consistent polarized valence triple zeta level of theory using the G09 program. The electronic structure calculations were restricted to the first six low-lying electronic states in order to account for the experimental photoelectron spectrum of the C2H5N molecule. The first six low-lying electronic states (X̃2A', Ã2A', B̃2A″, C̃2A″, D̃2A', and Ẽ2A') of the potential energy surfaces (PESs) are calculated by both equation of motion-ionization potential-coupled cluster singles and doubles and multi-configuration quasi-degenerate perturbation theory abinitio quantum chemistry methods along the dimensionless normal displacement coordinates in which multiple conical intersections were established among the considered electronic states. A (6 × 6) model vibronic Hamiltonian is constructed on a diabatic electronic basis, using the symmetry selection rules and Taylor series expansion. The Cs symmetry point group of the aziridine molecule leads to electronic states symmetry of either A' or A″, and these states are close in energy, due to which the same symmetry electronic states avoid each other. To get a smooth diabatic PES, a fourfold diabatization scheme is used, which is implemented in the General Atomic and Molecular Electronic Structure Systems suite of programs. All the parameters used in the diabatic vibronic coupling model Hamiltonian are calculated in terms of the normal modes of vibrational coordinates. Finally, the vibronic model Hamiltonian constructed for the coupled six electronic states is used to solve both time-independent and time-dependent Schrödinger equations using the multi-configuration time-dependent Hartree program module to obtain the dynamical observables. The theoretical vibronic band structure is found to be in good accord with the available experimental results.

Taught postgraduate air transport management degrees in the UK: A systematic review and analysis

This paper examines the provision, structure and curriculum content of taught postgraduate (Masters’ level) Air Transport Management degree programmes in the UK. In the academic year 2022–23, 14 UK Universities offered 19 different programmes. These programmes differed in terms of their duration, the fees that were charged, the delivery models, the content and the assessment regimes. In addition to examining the content and structure of the programmes, the paper conducts a SWOT analysis of the suite of degree programmes. While the inherent advantages of having a diversity of programmes for individuals, academic institutions and the air transport sector are recognised, it is suggested that prospective students and employers are cognisant of the differences between programmes to make informed decisions about their suitability and ability to meet personal career objectives and workplace planning requirements.

Comparing algorithms to approximate accuracies for single-step genomic best linear unbiased predictor.

The exact accuracy of estimated breeding values can be calculated based on the prediction error variances obtained from the diagonal of the inverse of the left-hand side (LHS) of the mixed model equations (MME). However, inverting the LHS is not computationally feasible for large datasets, especially if genomic information is available. Thus, different algorithms have been proposed to approximate accuracies. This study aimed to: 1) compare the approximated accuracies from 2 algorithms implemented in the BLUPF90 suite of programs, 2) compare the approximated accuracies from the 2 algorithms against the exact accuracy based on the inversion of the LHS of MME, and 3) evaluate the impact of adding genotyped animals with and without phenotypes on the exact and approximated accuracies. Algorithm 1 approximates accuracies based on the diagonal of the genomic relationship matrix (G). In turn, algorithm 2 combines accuracies with and without genomic information through effective record contributions. The data were provided by the American Angus Association and included 3 datasets of growth, carcass, and marbling traits. The genotype file contained 1,235,930 animals, and the pedigree file contained 12,492,581 animals. For the genomic evaluation, a multi-trait model was applied to the datasets. To ensure the feasibility of inverting the LHS of the MME, a subset of data under single-trait models was used to compare approximated and exact accuracies. The correlations between exact and approximated accuracies from algorithms 1 and 2 of genotyped animals ranged from 0.87 to 0.90 and 0.98 to 0.99, respectively. The intercept and slope of the regression of exact on approximated accuracies from algorithm 2 ranged from 0.00 to 0.01 and 0.82 to 0.87, respectively. However, the intercept and the slope for algorithm 1 ranged from -0.10 to 0.05 and 0.98 to 1.10, respectively. In more than 80% of the traits, algorithm 2 exhibited a smaller mean square error than algorithm 1. The correlation between the approximated accuracies obtained from algorithms 1 and 2 ranged from 0.56 to 0.74, 0.38 to 0.71, and 0.71 to 0.97 in the groups of genotyped animals, genotyped animals without phenotype, and proven genotyped sires, respectively. The approximated accuracy from algorithm 2 showed a closer behavior to the exact accuracy when including genotyped animals in the analysis. According to the results, algorithm 2 is recommended for genetic evaluations since it proved more precise.

Genetic parameters of body weight traits in Mithun (Bos frontalis) using animal model.

Mithun (Bos frontalis), a domestically raised herbivore, holds significant economic importance for the farming community of Northeast India. This study aimed to elucidate the genetic parameters governing Mithun body weight traits across different ages using data from the sole organized semi-intensive Mithun farm in India. Information was gathered from 110 Mithuns born over a period spanning from 2011 to 2022. Body weight taken at week 1(W1), 1-month(M1), 3-months (M3), 6-months (M6), 9-months (M9), 12-months (M12), 30-months (M30) and 45-months (M45) were considered for the study. The genetic parameters estimation employed the BLUPF90 suite of programs, incorporating univariate Gibbs sampler animal model with fixed effects; season and period of birth, and sex of the animal. Variance and covariance components, including direct additive genetic effects, were estimated. Heritability estimates for the eight body weight traits ranged from 0.47 ± 0.0050 to 0.50 ± 0.0043, indicating varying genetic influence across growth stages. Results revealed that Mithun herd has a substantial genetic variability for growth traits and therefore there is ample scope to select for a better growth rate. Here, we conclude that Month 12(M12) and Month 9(M9) body weights exhibit higher heritability, indicating potential for genetic improvement through selective breeding.

CMAPLE: efficient phylogenetic inference in the pandemic era.

We have recently introduced MAPLE (MAximum Parsimonious Likelihood Estimation), a new pandemic-scale phylogenetic inference method exclusively designed for genomic epidemiology. In response to the need for enhancing MAPLE's performance and scalability, here we present two key components: (1) CMAPLE software, a highly optimized C++ reimplementation of MAPLE with many new features and advancements; and (2) CMAPLE library, a suite of Application Programming Interfaces to facilitate the integration of the CMAPLE algorithm into existing phylogenetic inference packages. Notably, we have successfully integrated CMAPLE into the widely used IQ-TREE 2 software, enabling its rapid adoption in the scientific community. These advancements serve as a vital step towards better preparedness for future pandemics, offering researchers powerful tools for large-scale pathogen genomic analysis.

The mind of a maker: a learning framework for a continuum of K-12 invention education

Invention education offers an exciting combination of knowledge and skill-based learning that is intertwined with important social and emotional competencies, especially for youth engaged in structured programs. KID Museum in Bethesda, Maryland, is an experiential museum and K-12 makerspace whose offerings include a suite of invention programs implemented through formal curricula, field trips, and out-of-school time opportunities. KID Museum’s Mind of a Maker learning framework is a promising pedagogical model for conceptualizing the broad range of learning outcomes targeted in these programs. By comparing to other frameworks developed separately but concurrently, the Mind of a Maker offers insights into the underlying values and learning theories that shape invention education and can contribute to a field-wide understanding of this area of experiential learning. This article explores constructs that promote an inventive mindset that may be reproducible in other learning contexts, as well as the ways in which framework outcomes are integrated into the design, reach, and evaluation of KID Museum’s invention programs.

Satellite lines from auto-ionizing states of Fe xvi and the problems with the X-ray Fe xvii lines

ABSTRACT We present new calculations of atomic data needed to model auto-ionizing states of Fe xvi. We compare the state energies, radiative and excitation data with a sample of results from previous literature. We find a large scatter of results, the most significant ones in the auto-ionization rates, which are very sensitive to the configuration interaction and state mixing. We find relatively good agreement between the auto-ionization rates and the collisional excitation rates calculated with the R-matrix suite of programs and autostructure. The largest model, which includes J-resolved states up to $n=10$, produces ab-initio wavelengths and intensities of the satellite lines which agree well with solar high-resolution spectra of active regions, with few minor wavelength adjustments. We review previous literature, finding many incorrect identifications, most notably those in the NIST data base. We provide several new tentative identifications in the 15–15.7 Å range, and several new ones at shorter wavelengths, where previous lines were unidentified. Compared to the previous CHIANTI model, the present one has an increased flux in the 15–15.7 Å range at 2 MK of a factor of 1.9, resolving the discrepancies found in the analysis of the Marshall Grazing Incidence X-Ray Spectrometer observation. It appears that the satellite lines also resolve the long-standing discrepancy in the intensity of the important Fe xvii 3D line at 15.26 Å.

Residential versus Online? Experimental Evidence on Diversifying the STEM Pipeline

Prior research has shown that most educational interventions boost student outcomes to a greater extent when delivered in person as opposed to online. However, we know little about whether this is true for enrichment programs targeted to highly motivated populations. By using a randomized controlled trial to study a suite of such programs intended to increase diversity in the STEM pipeline, we reveal that all experiences increase college six-year graduation, especially from competitive universities, but increases in STEM degree production come only from in-person experiences.

A pilot randomized trial of the body advocacy movement: a novel, dissonance-based intervention designed to target fear of weight gain and anti-fat bias in young adults

ABSTRACT The Body Advocacy Movement (BAM) is a novel, cognitive-dissonance-based intervention designed to target fatphobia and anti-fat bias as mechanisms to drive reductions in eating disorder (ED) risk. Previous dissonance-based programs (i.e. the Body Project; BP) have successfully targeted thin-ideal internalization as an intervention mechanism. As burgeoning research indicates that fatphobia and anti-fat bias may play a central role in the maintenance of ED pathology, a focused intervention designed to target these constructs could bolster prevention efforts. The aims of this pilot study include confirming acceptability and feasibility of BAM and developing preliminary estimates of its effects on intervention targets, along with benchmarking these effects against the BP intervention. BAM was found to be accepted by participants and feasible to facilitate in a peer-led model. Preliminary results from 50 participants (BAM: N = 26; BP: N = 24) reveal small-to-moderate pre-to-post intervention effects on fatphobia, anti-fat bias, thin-ideal internalization, and eating pathology, which dissipated at 8-week follow-up. The BAM intervention has the potential to supplement the existing suite of ED prevention programs by specifically targeting anti-fat bias, though additional testing in larger and more diverse samples is necessary to clarify its impact on both hypothesized risk mechanisms and ED outcomes.

In Vitro and In Silico Anticancer Evaluation of Secondary Metabolites from an Endophytic Fungus Aspergillus Fumigatus Isolated from Monarda Citriodora

AbstractChemical investigation of endophytic fungal extract of Aspergillus fumigatus strain KF436391 isolated from medicinal plant Monarda citriodora yielded one new compound 2‐methylenedecanedioic acid (1) along with seventeen known compounds (2–18) including (E)‐Undec‐2‐enedioic acid (2), Ergosterol (3) Ditryptophenaline (4), Gliotoxin (5), Pseurotin A (6), 12, 13‐dihydroxyfumitremorgin C (7), Brevianamide F (8), Demethoxy fumitremorgin C (9), Fumitremorgin C (10), Bisdethiobis (methylthio) gliotoxin (11), Cephalimysin A (12), Neofipiperazine C (13), Antibiotic FD838 (14), Monomethylsulochrin (15), trans‐p‐coumaric acid (16), trans‐ferulic acid (17) and 6‐Methoxyspirotryprostatin B (18). Anticancer evaluation study of all the compounds against a panel of eleven human tumor cell lines (PC‐3, HT‐29, MCF‐7, OVCAR‐5, HCT‐15, SF‐268, A549, HCT‐116, SW620, T47D and MD‐MBA‐435) of varied tissue origin revealed that compound 5 found to be the most potent cytotoxic agent against all the cancer cell lines examined, with an IC50 value <1.0 μM. But, it also showed cytotoxicity for normal human cells. Compounds 12, 14 and 15 exhibited maximum cytotoxicity against colon (HT‐29) cancer cell line with IC50 values 2.2, 2.8 and 7.7 μM respectively and were nontoxic for normal human cells. Docking studies of all the isolated compounds carried out using the Gaussian 09 suite of programs at B3LYP/6‐31+G(d) level of theory against three different proteins Poly [ADP‐ribose] polymerase‐1 (ID: 1UK0), TRAF2 (ID: 2X7F) and Matrix Metalloproteinase‐2 (ID: 1HOV) and maximum binding affinity was observed for TRAF2 (2X7F) protein. The in silico and in vitro anticancer results revealed that compounds 14 and 15 have the potential to be developed as anticancer agents against colon cancer cells.

Probing the Chemistry of Sulfurous Pollutants: Accurate Thermochemistry Determination of Extensive Sulfur-Containing Species.

Sulfur-containing fuels, such as petroleum fuels, natural gas, and biofuels, produce SO2, SO3, and other highly toxic gases upon combustion, which are harmful to human health and the environment, making it essential to understand their thermochemical properties. This study used high-level quantum chemistry calculations to determine thermodynamic parameters, including entropy, enthalpy, and specific heat capacity for an extensive set of sulfur-containing species. The B3LYP/cc-pVTZ level of theory was used for geometry optimization, vibration frequency, and dihedral scan calculations. To determine an appropriate ab initio method for energy calculation, the Bland-Altman diagram, a statistical analysis method, was employed to visualize the 298 K enthalpy value between experimental data and three sets of ab initio methods: G3, CBS-QB3, and the average of G3 plus CBS-QB3. The CBS-QB3 method exhibited the highest accuracy and was eventually selected for the energy calculation in this study. Thermochemical property parameters were then calculated with the MultiWell program suite for all these sulfur-containing species, and the results were in good agreement with the thermochemical data of organic compounds and the National Institute of Standards and Technology Chemistry WebBook databases. The thermochemical property database established in this study is essential to studying sulfur-containing species in desulfurization.

The Rhetoric of Freedom

Over the past few years, the National Council on Public History (NCPH)’s annual meeting has given attention to the forthcoming 250th anniversary of the American Revolution. NCPH has worked with the National Park Service (NPS) to present a scholar’s roundtable with different annual themes. The roundtable at the 2023 meeting examined “The Rhetoric of Freedom.” This essay opens with an exploration of the theme. What follows is an introduction to the scholars who participated in the roundtable; a description of their suite of programming; and a summary of their findings. I close with a “best practices” case study of the Aiken-Rhett House, an urban plantation mansion in Charleston, South Carolina. The case study answers a reoccurring question that emerged from roundtable discussions: How do historians engage public(s) in narratives of freedom, bondage, and nation building?

Abstract TP98: Data Quality Review: Opportunities Through Transparency

Background: Manual abstraction is still the leading source of registry data entry. Due to variability, information should be reviewed for accuracy. Clinical processes that impact quality of care and hospital metrics are abstracted and entered in the Get with The Guidelines® (GWTG) suite of registry programs. GWTG data is intended to be abstracted in accordance with specified coding instructions with high integrity. Created in 2023, the Data Quality Review Program (DQR) reviews the medical record concurrently with abstracted GWTG data to help streamline processes and ensure accuracy of data entry. The information is then compiled to form an inner-rater reliability (IRR) report including performance improvement opportunities. Methods: Site participation is voluntary and a percentage of annual charts is selected. Records in GWTG are compared to corresponding patient records via screen sharing for accuracy. Discrepancies and opportunities are reviewed with each case including clinical pathway performance, regulatory standards, and coding elements. Chart review includes data used for GWTG achievement and quality awards, time-sensitive activities and social disparities of health. IRR is further supported by individual risk and occurrence factors for each element reviewed along with a total composite IRR score guided by a standardized framework. Results: From April to July 2023, 50 hospitals have completed the DQR. Sites have varied geographically, in intervention capabilities, and accrediting body. Sites completed an experience survey after the DQR using Likert scale and narrative questions. 100% of survey respondents rated the DQR a 5 the top score, and valued evidence-based education and discussion of site abstraction processes. DQR reports were presented during regulatory body surveys in 6 cases which resulted in “no findings” note in this component for the site. Conclusion: While abstraction is not directly related to clinical care there are opportunities to connect registry data entry to improvement, both in quality and delivery of care. Sites participating in the DQR feel better prepared for certification, validation of current practices, and enhanced knowledge of coding instructions demonstrated through quality matrix recommendations.

Relational Work Is the Work: Virtual Healthcare Transformation for Rural, Remote and First Nations Communities in British Columbia.

The healthcare crisis across unceded First Nations' territories in rural, remote and Indigenous communities in British Columbia (BC) is marked by persistent barriers to accessing care and support close to home. This commentary describes an exceptional story of how technology, trusted partnerships and relationships came together to create an innovative suite of virtual care programs called "Real-Time Virtual Support" (RTVS). We describe key approaches, learnings and future considerations to improve the equity of healthcare delivery for rural, remote and First Nations communities. The key lessons include the following: (1) moving beyond a biomedical model - the collaboration framework for health service design incorporated First Nations' perspective on health and wellness; (2) relational work is the work - the RTVS collaboration was grounded in building connections and relationships to prioritize cultivating trust in the partnership over specific outputs; and (3) aligning to the core values of co-creation - working from a commitment to do things differently and applying an inclusive approach of engagement to integrate perspectives across different sectors and interest groups.

Solvation energies of the ferrous ion in water and in ammonia at various temperatures.

The solvation of metal ions is crucial to understanding relevant properties in physics, chemistry, or biology. Therefore, we present solvation enthalpies and solvation free energies of the ferrous ion in water and ammonia. Our results agree well with the experimental reports for the hydration free energy and hydration enthalpy. We obtained [Formula: see text]kJ mol[Formula: see text] for the hydration free energy and [Formula: see text]kJ mol[Formula: see text] for the hydration enthalpy of ferrous ion in water at room temperature. At ambient temperature, we obtained [Formula: see text]kJ mol[Formula: see text] as the [Formula: see text] ammoniation free energy and [Formula: see text]kJ mol[Formula: see text] for the ammoniation enthalpy. In addition, the free energy of solvation is deeply affected when the temperature increases. This pattern can be attributed to the rise of entropy when the temperature rises. Besides, the temperature does not affect the ammoniation enthalpies and the hydration enthalpy of the [Formula: see text] ion. All the geometry optimizations are performed at the MP2 methods associated with the 6-31++g(d,p) basis set of Pople. solvated phase structures of [Formula: see text] ion in water or in ammonia are performed using the PCM model. The [Formula: see text] program suite was used to perform all the calculations. The program TEMPO was also used to evaluate the temperature sensitivity of the different obtained geometries.