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

• Published in: Pure and applied chemistry Vol. 78; no. 3; pp. 541 - 612
• Main Authors: Frenkel, Michael, Chiroco, Robert D., Diky, Vladimir, Dong, Qian, Marsh, Kenneth N., Dymond, John H., Wakeham, William A., Stein, Stephen E., Königsberger, Erich, Goodwin, Anthony R. H.
• Format: Journal Article
• Language: English
• Published: Berlin De Gruyter 01.03.2006; Walter de Gruyter GmbH
• Subjects: Chemical compounds; Chemical reactions; communications; data; Data storage; Document markup languages; exchange; Extensible Markup Language; Formulations; IUPAC Committee on Printed and Electronic Publications; Mathematical analysis; Organic chemistry; recommendations; Representations; schema; storage; Structural members; thermodynamics; ThermoML; Thermophysical properties; Transport properties; Uncertainty; XML
• ISSN: 0033-4545; 1365-3075
• DOI: 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 (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.