ThermoMLAn XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 2. Uncertainties

• Published in: Journal of chemical and engineering data Vol. 48; no. 5; pp. 1344 - 1359
• Main Authors: Chirico, Robert D, Frenkel, Michael, Diky, Vladimir V, Marsh, Kenneth N, Wilhoit, Randolph C
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 11-09-2003
• Subjects: Chemical thermodynamics; Chemistry; Exact sciences and technology; General and physical chemistry; General. Theory; XML language; Uncertainty; Thermochemical properties; Electronic data interchange; Data storage
• DOI: 10.1021/je034088i
• EISSN: 1520-5134
• ISSN: 0021-9568

ThermoML is an XML-based approach for storage and exchange of experimental and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the expression of uncertainties are described. Basic principles, scope, and description of all new structural elements are discussed. Representation of upper and lower limits for property values is also addressed. ThermoML covers essentially all experimentally determined thermodynamic and transport property data (more than 120 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium). Properties of polymers and radicals and some properties of ionic systems are not represented at present. The present role of ThermoML in global data submission and dissemination is discussed with particular emphasis on cooperation between major journals in the field and the Thermodynamics Research Center (TRC) at the National Institute of Standards and Technology. The text of several data files illustrating the expression of uncertainties in ThermoML format for pure compounds, mixtures, and chemical reactions are provided as Supporting Information, as well as the complete updated ThermoML schema text.