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Vol. 27 No. 6
November-December 2005

The Project Place | Information about new, current, and complete IUPAC projects and related initiatives
See also www.iupac.org/projects

Provisional Recommendations

XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML)

ThermoML is an XML-based emerging 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.

Comments by 31 January 2006
Michael Frenkel
National Institute of Standards & Technology
Physical and Chemical Properties Division, 838
Room 2-1010
325 Broadway
Boulder, CO 80305-3328, USA
TEL: +1 303-497-3952
FAX: +1 303-497-5044
E-MAIL: frenkel@boulder.nist.gov

www.iupac.org/reports/provisional/abstract05/frenkel_310106.html


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