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

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

doi:10.1351/PAC-REC-11-05-01

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

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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1937-1969
Number of pages	33
Journal	Pure and Applied Chemistry
Volume	83
Issue number	10
DOIs	https://doi.org/10.1351/PAC-REC-11-05-01
Publication status	Published - 2011

Keywords

data management
thermal properties
thermochemistry

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10.1351/PAC-REC-11-05-01

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Frenkel, M., Chirico, R. D., Diky, V., Brown, P. L., Dymond, J. H., Goldberg, R. N., Goodwin, A. R. H., Heerklotz, H., Königsberger, E., Ladbury, J. E., Marsh, K. N., Remeta, D. P., Stein, S. E., Wakeham, W. A., & Williams, P. A. (2011). Extension of ThermoML : the IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011). Pure and Applied Chemistry, 83(10), 1937-1969. https://doi.org/10.1351/PAC-REC-11-05-01

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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.",

keywords = "data management, thermal properties, thermochemistry",

author = "Michael Frenkel and Chirico, {Robert D.} and Vladimir Diky and Brown, {Paul L.} and Dymond, {John H.} and Goldberg, {Robert N.} and Goodwin, {Anthony R. H.} and Heiko Heerklotz and Erich K{\"o}nigsberger and Ladbury, {John E.} and Marsh, {Kenneth N.} and Remeta, {David P.} and Stein, {Stephen E.} and Wakeham, {William A.} and Williams, {Peter A.}",

year = "2011",

doi = "10.1351/PAC-REC-11-05-01",

language = "English",

volume = "83",

pages = "1937--1969",

journal = "Pure and Applied Chemistry",

issn = "0033-4545",

publisher = "Walter de Gruyter GmbH",

number = "10",

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Frenkel, M, Chirico, RD, Diky, V, Brown, PL, Dymond, JH, Goldberg, RN, Goodwin, ARH, Heerklotz, H, Königsberger, E, Ladbury, JE, Marsh, KN, Remeta, DP, Stein, SE, Wakeham, WA & Williams, PA 2011, 'Extension of ThermoML : the IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011)', Pure and Applied Chemistry, vol. 83, no. 10, pp. 1937-1969. https://doi.org/10.1351/PAC-REC-11-05-01

TY - JOUR

T1 - Extension of ThermoML : the IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011)

AU - Frenkel, Michael

AU - Chirico, Robert D.

AU - Diky, Vladimir

AU - Brown, Paul L.

AU - Dymond, John H.

AU - Goldberg, Robert N.

AU - Goodwin, Anthony R. H.

AU - Heerklotz, Heiko

AU - Königsberger, Erich

AU - Ladbury, John E.

AU - Marsh, Kenneth N.

AU - Remeta, David P.

AU - Stein, Stephen E.

AU - Wakeham, William A.

AU - Williams, Peter A.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

KW - data management

KW - thermal properties

KW - thermochemistry

UR - http://handle.uws.edu.au:8081/1959.7/525888

U2 - 10.1351/PAC-REC-11-05-01

DO - 10.1351/PAC-REC-11-05-01

M3 - Article

SN - 0033-4545

VL - 83

SP - 1937

EP - 1969

JO - Pure and Applied Chemistry

JF - Pure and Applied Chemistry

IS - 10

ER -

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

Abstract

Keywords

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