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Pure Appl. Chem., 2011, Vol. 83, No. 10, pp. 1937-1969

Published online 2011-09-07

Extension of ThermoML: The IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011)

Michael Frenkel1*, Robert D. Chirico1, Vladimir Diky1, Paul L. Brown2, John H. Dymond3, Robert N. Goldberg4, Anthony R. H. Goodwin5, Heiko Heerklotz6, Erich Königsberger7, John E. Ladbury8, Kenneth N. Marsh9, David P. Remeta10, Stephen E. Stein11, William A. Wakeham12 and Peter A. Williams13

1 Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305, USA
2 Rio Tinto Technology and Innovation, Bundoora, VIC 3083, Australia
3 Chemistry Department, University of Glasgow, Glasgow G12 8QQ, UK
4 Biochemical Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA and Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 21250, USA
5 Schlumberger Technology Corporation, Sugar Land, TX 77478, USA
6 Department of Pharmacy, University of Toronto, Toronto, ON M5S 3M2, Canada
7 Faculty of Science and Engineering, School of Chemical and Mathematical Sciences, Murdoch University, Murdoch, WA 6150, Australia
8 University of Texas, M.D. Anderson Cancer Center, Houston, TX 77030, USA
9 Department of Chemical and Process Engineering, University of Canterbury, Christchurch, New Zealand
10 Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA
11 Chemical and Biochemical Reference Data Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
12 School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, UK
13 School of Natural Sciences, University of Western Sydney, Penrith South, NSW 1797, Australia

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 texts of 14 data files illustrating the new extensions are provided as Supplementary Information together with the complete text of the updated ThermoML schema.