ThermoData engine (TDE): Software implementation of the dynamic data evaluation concept

被引:158
作者
Frenkel, M [1 ]
Chirico, RD [1 ]
Diky, V [1 ]
Yan, XJ [1 ]
Dong, Q [1 ]
Muzny, C [1 ]
机构
[1] Natl Inst Stand & Technol, Phys & Chem Properties Div, Boulder, CO 80305 USA
关键词
D O I
10.1021/ci050067b
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical 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.
引用
收藏
页码:816 / 838
页数:23
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