An XML-Based IUPAC Standard for Storage and Exchange of Experimental Thermophysical and Thermochemical Property Data

ThermoML Representation of Published Experimental Data

This page contains links to ThermoML files, which represent experimental thermophysical and thermochemical property data reported in the corresponding articles published by major journals in the field. These files are posted here through cooperation between the Thermodynamics Research Center (TRC) at the National Institute of Standards and Technology (NIST) and the journal publishers. This project is now underway with data published by the Journal of Chemical and Engineering Data (JCED), the Journal of Chemical Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, and the International Journal of Thermophysics. The ThermoML files corresponding to articles in the journals are available here with permission of the journal publishers. It is anticipated that this cooperation may be expanded to include other journals in the future.

ThermoML — an XML-based IUPAC Standard for storage and exchange of experimental thermophysical and thermochemical property data — was initially described in Pure Appl. Chem., 2006, 78, 541-612 (ThermoML Recommendations 2006), and then further updated in Pure Appl. Chem., 2011, 83, 1937-1967 (ThermoML Recommendations 2011). Supporting information for these articles includes several examples illustrating the use of ThermoML to process experimental data for pure compounds, mixtures, and chemical and biochemical reactions as well as the initial ThermoML specification.

The framework of the ThermoML has previously been described in detail in the article "ThermoML - an XML-based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 1. Experimental Data" by M. Frenkel, R. D. Chirico, V. V. Diky, Q. Dong, S. Frenkel, P. R. Franchois, D. L. Embry, T. L. Teague, K. N. Marsh, and R. C. Wilhoit, published in the Journal of Chemical and Engineering Data 2003, 48, 2-13. Extensions to the ThermoML schema for the expression of uncertainties were described in (J. Chem. Eng. Data, 2003, 48, 1344-1359 & Supporting information), as were extensions for representation of critically evaluated data, predicted data, and Equation Representation (J. Chem. Eng. Data, 2004, 49, 381-393 & Supporting information), properties of biomaterials (J. Chem. Eng. Data, 2010, 55, 1564-1572 & Supporting information), and speciation and complex equilibria (J. Chem. Eng. Data, 2011, 56, 307-316 & Supporting information). Supporting Information documents for these articles include examples illustrating application of the extensions. As ThermoML evolves, this site maintains the current ThermoML specifications [ThermoML.xsd; last updated 30 Aug 2011] .

ThermoML was developed initially within IUPAC Project 2002-055-3-024: XML-based IUPAC Standard for Experimentally and Critically Evaluated Thermodynamic Property Data Storage and Capture, and later extended under the IUPAC project 2007-039-1-024: Extension of ThermoML - the IUPAC Standard for Thermodynamic Data Communications. The namespace, ThermoML, has been reserved by IUPAC.

Currently, ThermoML is extensively used in the new data delivery process involving major journals in the field such as Journal of Chemical and Engineering Data (see, Editorial, 2003, 48, 1), The Journal of Chemical Thermodynamics (see, Announcement, 2004, 36, iv), Fluid Phase Equilibria (see, Announcement, 2004, 226, v), Thermochimica Acta (see, Announcement, 2004, 421, 241), and International Journal of Thermophysics (see, Announcement, 2005, 26, 307-308), as well as computer application development companies, and the Thermodynamics Research Center (TRC) at the National Institute of Standards and Technology. In order to simplify the process of data compilation by the users, the Guided Data Capture software (GDC) has been developed (J. Chem. Inf. Comp. Sci., 2003, 43, 15-24). The current ThermoML schema and a variety of the ThermoML files containing experimental thermodynamic data reported in the publications of the above-mentioned journals can be downloaded from the TRC ThermoML Web Archive (trc.nist.gov/ThermoML.html). ThermoML files originally formatted in accordance to the ThermoML Recommendations 2006 can automatically be converted to formats correspoding to the ThermoML Recommendations 2011 using the ThermoML Updater software. Software for conversion of ThermoML files into Microsoft Exel (ThermoML Opener) is available for use without any limitations.

TRC is committed to providing support to the individual users or organizations interested in converting the ThermoML files to their particular applications.

The numerical values and all metadata were checked for completeness and accuracy of representation at NIST/TRC, but were not critically evaluated in any way.