COMMITTEE ON PRINTED AND ELECTRONIC PUBLICATIONS
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
1Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA; 2Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand; 3Chemistry Department, University of Glasgow, Glasgow G12 8QQ, UK; 4School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK; 5Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8380, USA; 6School of Engineering Science, Murdoch University, Murdoch, WA 6150, Australia; 7Schlumberger 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.
Keywords: recommendations; schema; data; storage; exchange; communications; ThermoML; XML; thermodynamics; IUPAC Committee on Printed and Electronic Publications.
* Corresponding author.
Download full text of the report [pdf
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Download supporting information [zip file 2002-055-3-024_SI
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Note (update 19 Dec 2006): In case of minor differences between the text describing ThermoML (Pure Appl. Chem., 2006, 78, 541-612) and the ThermoML schema (ThermoML.xsd), the schema should always be considered normative.