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ThermoML: New IUPAC standard for thermodynamic data storage and exchange

Chirico, R.D., Frenkel, M., Diky, V.V., Dong, Q., Marsh, K.N., Dymond, J.H., Wakeham, W.A., Stein, S.E., Königsberger, E. and Goodwin, A.R.H. (2006) ThermoML: New IUPAC standard for thermodynamic data storage and exchange. In: 231st ACS National Meeting, 26 - 30 March, Atlanta.


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 the structural elements of ThermoML will be discussed. ThermoML covers essentially all thermodynamic and transport property data for pure compounds, mixtures, and chemical reactions. Representations of uncertainties in ThermoML conform to the Guide to the Expression of Uncertainty in Measurement (GUM). Representation of fitted equations with ThermoML will also be described. The role of ThermoML in global data communication processes will be discussed with emphasis on a collaborative project with major journals (the Journal of Chemical and Engineering Data, The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and the International Journal of Thermophysics) for distribution of property data with benefit to authors, journal publishers, and data users. The project model described is readily applicable to other disciplines and data types.

Publication Type: Conference Paper
Murdoch Affiliation: School of Chemical and Mathematical Science
Publisher: American Chemical Society
Conference Website:
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