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XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)

XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)
XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)
Committee on Printed and Electronic PublicationsThermoML is an Extensible Markup Language (XML)-based new 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.
0033-4545
541-612
Frenkel, Michael
ee93063f-11e7-45c8-b895-7e29f7a29715
Chirico, Robert D.
3ace125c-1c2f-4d15-9723-4e92675cf442
Diky, Vladimir
161d4dce-6e3f-4f67-8df4-77f35b01e1fe
Dong, Qian
e36d6580-2898-4013-b5d5-668b5d3f411e
Marsh, Kenneth N.
049853a0-18b1-478b-b954-daee8f1507cc
Dymond, John H.
7d605574-7121-4ed0-ac12-4e05165fca3f
Wakeham, William A.
88549729-a39a-497f-b112-feaa6be2c449
Stein, Stephen E.
02cff21e-ce86-45f9-8286-29850f3a2055
Königsberger, Erich
c7053a8e-6819-4441-a2ec-0394d446fbe5
Goodwin, Anthony R.H.
33077ba3-24ae-40d6-833a-a15d26b71a04
Frenkel, Michael
ee93063f-11e7-45c8-b895-7e29f7a29715
Chirico, Robert D.
3ace125c-1c2f-4d15-9723-4e92675cf442
Diky, Vladimir
161d4dce-6e3f-4f67-8df4-77f35b01e1fe
Dong, Qian
e36d6580-2898-4013-b5d5-668b5d3f411e
Marsh, Kenneth N.
049853a0-18b1-478b-b954-daee8f1507cc
Dymond, John H.
7d605574-7121-4ed0-ac12-4e05165fca3f
Wakeham, William A.
88549729-a39a-497f-b112-feaa6be2c449
Stein, Stephen E.
02cff21e-ce86-45f9-8286-29850f3a2055
Königsberger, Erich
c7053a8e-6819-4441-a2ec-0394d446fbe5
Goodwin, Anthony R.H.
33077ba3-24ae-40d6-833a-a15d26b71a04

Frenkel, Michael, Chirico, Robert D., Diky, Vladimir, Dong, Qian, Marsh, Kenneth N., Dymond, John H., Wakeham, William A., Stein, Stephen E., Königsberger, Erich and Goodwin, Anthony R.H. (2006) XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006). Pure and Applied Chemistry, 78 (3), 541-612. (doi:10.1351/pac200678030541).

Record type: Article

Abstract

Committee on Printed and Electronic PublicationsThermoML is an Extensible Markup Language (XML)-based new 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.

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Published date: 2006

Identifiers

Local EPrints ID: 39577
URI: https://eprints.soton.ac.uk/id/eprint/39577
ISSN: 0033-4545
PURE UUID: 941db985-b018-43b6-b54a-3d3a6bdf24f4

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Date deposited: 28 Jun 2006
Last modified: 17 Jul 2017 15:36

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Contributors

Author: Michael Frenkel
Author: Robert D. Chirico
Author: Vladimir Diky
Author: Qian Dong
Author: Kenneth N. Marsh
Author: John H. Dymond
Author: William A. Wakeham
Author: Stephen E. Stein
Author: Erich Königsberger
Author: Anthony R.H. Goodwin

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