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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Weir, Ron / Stohner, Jürgen

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1365-3075
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Volume 78, Issue 3 (Jan 2006)

Issues

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

Michael Frenkel
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
/ Robert D. Chiroco
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
/ Vladimir Diky
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
/ Qian Dong
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3328, USA
/ Kenneth N. Marsh
  • Corresponding author
  • Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand
/ John H. Dymond
  • Corresponding author
  • Chemistry Department, University of Glasgow, Glasgow G12 8QQ, UK
/ William A. Wakeham
  • Corresponding author
  • School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK
/ Stephen E. Stein
  • Corresponding author
  • Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8380, USA
/ Erich Königsberger
  • Corresponding author
  • School of Engineering Science, Murdoch University, Murdoch, WA 6150, Australia
/ Anthony R. H. Goodwin
  • Corresponding author
  • Schlumberger Technology Corporation, 125 Industrial Blvd., Sugar Land, TX 77478, USA
Published Online: 2009-01-01 | DOI: https://doi.org/10.1351/pac200678030541

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: communications; data; exchange; IUPAC Committee on Printed and Electronic Publications; recommendations; schema; storage; thermodynamics; ThermoML; XML

Project Year: 2002, Project Code: 2002-055-3-024

About the article

Published Online: 2009-01-01

Published in Print: 2006-01-01


Citation Information: Pure and Applied Chemistry, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1351/pac200678030541.

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