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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept

Published

Author(s)

Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Xinjian Yan, Qian Dong, Chris D. Muzny

Abstract

The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical and thermochemical property data. This concept requires the development of large electronic databases capable of storing essentially all experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these electronic databases with expert-system software, designed to automatically generate recommended data based on available experimental data, leads to the ability to produce critically evaluated data dynamically or ¿to order¿. Six major design tasks are described with emphasis on the software architecture for automated critical evaluation including dynamic selection and application of prediction methods and enforcement of thermodynamic consistency. The direction of future enhancements is discussed.
Citation
Journal of Chemical Information and Modeling
Volume
45
Issue
4

Keywords

Thermodynamics, thermophysical properties, critical data evaluation, dynamic data evaluation, data on-demand, software

Citation

Frenkel, M. , Chirico, R. , Diky, V. , Yan, X. , Dong, Q. and Muzny, C. (2005), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept, Journal of Chemical Information and Modeling (Accessed June 15, 2024)

Issues

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Created May 18, 2005, Updated January 27, 2020