Committee
on Printed and Electronic Publications
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.
> Download full text of the Provisional Recommendations (pdf
file - 2.8MB)
> Supporting Information (ThermoML_SI.zip - 38KB)
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: [email protected]
> Project Description