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Research Article

Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection^†

Vladimir V. Diky, Robert D. Chirico,* Randolph C. Wilhoit, Qian Dong, and Michael Frenkel

Thermodynamics Research Center, National Institute of Standards and Technology (NIST), Boulder, Colorado 80305-3328

J. Chem. Inf. Comput. Sci., 2003, 43 (1), pp 15–24

DOI: 10.1021/ci025534t

Publication Date (Web): November 13, 2002

†

Contribution of the National Institute of Standards and Technology. Not subject to copyright in the United States. Products or companies are named solely for descriptive clarity and neither constitute nor imply endorsement by NIST or by the U.S. government.

Corresponding author e-mail: chirico@boulder.nist.gov.

Abstract

Guided data capture software (GDC) is described for mass-scale abstraction from the literature of experimental thermophysical and thermochemical property data for organic chemical systems involving one, two, and three components, chemical reactions, and chemical equilibria. Property values are captured with a strictly hierarchical system based upon rigorous application of the thermodynamic constraints of the Gibbs phase rule with full traceability to source documents. Key features of the program and its adherence to scientific principles are described with particular emphasis on data-quality issues, both in terms of data accuracy and database integrity.

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