XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)

M. Frenkel; R.D. Chiroco; V. Diky; Q. Dong; K.N. Marsh; J.H. Dymond; W.A. Wakeham; S.E. Stein; E. Königsberger; A.R.H. Goodwin

doi:10.1351/pac200678030541

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XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)

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XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)

M. Frenkel, R.D. Chiroco, V. Diky, Q. Dong, K.N. Marsh, J.H. Dymond, W.A. Wakeham, S.E. Stein, E. Königsberger and A.R.H. Goodwin

Pure and Applied Chemistry, Vol.78(3), pp.541-612

2006

DOI: https://doi.org/10.1351/pac200678030541

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Abstract

ThermoML is an Extensible Markup Language (XML)-based new IUPAC standard for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. The basic principles, scope, and description of all structural elements of ThermoML are discussed. ThermoML covers essentially all thermodynamic and transport property data (more than 120 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium reactions). Representations of all quantities related to the expression of uncertainty in ThermoML conform to the Guide to the Expression of Uncertainty in Measurement (GUM). The ThermoMLEquation schema for representation of fitted equations with ThermoML is also described and provided as supporting information together with specific formulations for several equations commonly used in the representation of thermodynamic and thermophysical properties. The role of ThermoML in global data communication processes is discussed. The text of a variety of data files (use cases) illustrating the ThermoML format for pure compounds, mixtures, and chemical reactions, as well as the complete ThermoML schema text, are provided as supporting information.

Details

Title: XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)
Authors/Creators: M. Frenkel (Author/Creator) - National Institute of Standards and Technology
R.D. Chiroco (Author/Creator) - National Institute of Standards and Technology
V. Diky (Author/Creator) - National Institute of Standards and Technology
Q. Dong (Author/Creator) - National Institute of Standards and Technology
K.N. Marsh (Author/Creator) - University of Canterbury
J.H. Dymond (Author/Creator) - University of Glasgow
W.A. Wakeham (Author/Creator) - University of Southampton
S.E. Stein (Author/Creator) - National Institute of Standards and Technology
E. Königsberger (Author/Creator) - Murdoch University
A.R.H. Goodwin (Author/Creator) - Schlumberger (United States)
Publication Details: Pure and Applied Chemistry, Vol.78(3), pp.541-612
Publisher: International Union of Pure and Applied Chemistry
Identifiers: 991005541561307891
Copyright: © 2006 IUPAC
Murdoch Affiliation: School of Engineering
Language: English
Resource Type: Journal article

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Collaboration types: Industry collaboration; Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.89 Ionic, Molecular & Complex Liquids; 2.89.72 Vapor-Liquid Equilibria
Web Of Science research areas: Chemistry, Multidisciplinary
ESI research areas: Chemistry