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

Abstract

Republication or reproduction of this report or its storage and/or dissemination by electronic means is permitted without theAbstract: ThermoML 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.

Guidelines for reporting of phase equilibrium measurements (IUPAC Recommendations 2012)

“…It also is the principle upon which the structure of the ThermoML data communication standard is based [16]. The phase rule for non-reacting systems is…”

“…The ThermoML data communication standard [16] was established in 2006, prior to publication of the most recent IUPAC recommendations for polymer terminology [49,50]. Consequently, many of the terms recommended presently for polymers were not included.…”

Unveiling Literature Data: Chemical, Physical and Biological Properties Identifier (Cpbi)

“…The files are posted online through cooperation between the Thermodynamics Research Center (TRC) at the National Institute of Standards and Technology (NIST) and major journal publishers in the field. 4 The results are presented in an Extensible Markup Language (XML)-based IUPAC standard 5,6 (that is open to public consultation), covers some properties and can be accessed with the programs supplied by the authors or provided by the journals publishers. Instead of a similar approach (create a database), the aim of this contribution is to propose an identifier that can be included in all published papers that, in a structured approach, make the access to properties data easy and reliable.…”

Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)

“…From a practical standpoint, it is also critical that this technology is currently supported by both the software and hardware industries (see, e.g., IBM XML Toolkit [12] and Microsoft XML Downloads [13]). The project was successfully completed in 2006 with the establishment of ThermoML [14] as a standard for thermophysical and thermochemical property data communications [15].…”

“…The IUPAC Recommendations of 2006 [15] (ThermoML-06) provided a comprehensive summary describing the original formulation of ThermoML for representation of experimental data [16], extensions to the schema for representation of uncertainties [17], and further extensions for representation of predicted data, critically evaluated data, and fitting equations [18]. ThermoML covers essentially all thermodynamic and transport property data (more than 100 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium reactions).…”