Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

XML-BASED IUPAC STANDARD FOR EXPERIMENTAL, PREDICTED, AND CRITICALLY EVALUATED THERMODYNAMIC PROPERTY DATA STORAGE AND CAPTURE (ThermoML): IUPAC Recommendations 2005

Published

Author(s)

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

Abstract

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 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. 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.
Citation
Pure and Applied Chemistry
Volume
78
Issue
3

Keywords

comunications standard, thermodynamic properties

Citation

Frenkel, M. , Chirico, R. , Diky, V. , Dong, Q. , Marsh, K. , Dymond, J. , Wakeham, W. , Stein, S. , Koenigsberger, E. and Goodwin, A. (2006), XML-BASED IUPAC STANDARD FOR EXPERIMENTAL, PREDICTED, AND CRITICALLY EVALUATED THERMODYNAMIC PROPERTY DATA STORAGE AND CAPTURE (ThermoML): IUPAC Recommendations 2005, Pure and Applied Chemistry, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50182 (Accessed March 28, 2024)
Created May 1, 2006, Updated June 2, 2021