Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)

Published

September 7, 2011

Author(s)

Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Paul L. Brown, John H. Dymond, Robert N. Goldberg, Anthony R. Goodwin, Heiko Heerklotz, Erich Koenigsberger, John E. Ladbury, Kenneth N. Marsh, David P. Remeta, Stephen E. Stein, William A. Wakeham, Peter A. Williams

Abstract

ThermoML is an XML-based approach for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation, complex equilibria, and properties of biomaterials are described. The text of fourteen data files illustrating the new extensions are provided as Supporting Information together with the complete text of the updated ThermoML schema.

Citation

Pure and Applied Chemistry

Volume

83

Pub Type

Journals

Keywords

biothermodynamics, complex equilibria, data communication standard, speciation, XML standard

Citation

Frenkel, M. , Chirico, R. , Diky, V. , Brown, P. , Dymond, J. , Goldberg, R. , Goodwin, A. , Heerklotz, H. , Koenigsberger, E. , Ladbury, J. , Marsh, K. , Remeta, D. , Stein, S. , Wakeham, W. and Williams, P. (2011), Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011), Pure and Applied Chemistry (Accessed September 18, 2024)