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Pure Appl. Chem., 2006, Vol. 78, No. 3, pp. 541-612


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

Michael Frenkel1*, Robert D. Chiroco1, Vladimir Diky1, Qian Dong1, Kenneth N. Marsh2, John H. Dymond3, William A. Wakeham4, Stephen E. Stein5, Erich Königsberger6 and Anthony R. H. Goodwin7

1 Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
2 Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand
3 Chemistry Department, University of Glasgow, Glasgow G12 8QQ, UK
4 School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK
5 Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8380, USA
6 School of Engineering Science, Murdoch University, Murdoch, WA 6150, Australia
7 Schlumberger Technology Corporation, 125 Industrial Blvd., Sugar Land, TX 77478, USA

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.