Pure and Applied Chemistry

Unprecedented growth in the number of custom-designed software tools for engineering applications has created an interoperability problem between the formats and structures of thermodynamic data files and required input/output structures designed for application software products. Various approaches for standardization of thermophysical and thermochemical property data storage and exchange are analyzed in this paper. Emphasis is made on the development of the XML-based IUPAC standard for thermodynamic data communications: ThermoML. A new process for global data submission and dissemination in the field of thermodynamics based on ThermoML and Guided Data Capture software is described.

Establishment of the global submission and dissemination process for thermodynamic data lays the foundation for implementation of the new concept of dynamic data evaluation formulated at NIST/TRC, which requires the development of large electronic databases capable of storing essentially all “raw” experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these databases with expert software designed primarily to generate recommended data based on available “raw” experimental data and their uncertainties leads to the possibility of producing data compilations automatically “to order”, forming a dynamic data infrastructure. Implementation of the dynamic data evaluation concept for pure compounds in the new NIST/TRC ThermoData Engine software is discussed.