Project Details Extension of ThermoML - the IUPAC standard for thermodynamic data communications

Project No.:
2007-039-1-024
Start Date:
30 January 2008
End Date:
21 September 2011
Division Name:
Physical and Biophysical Chemistry Division
Division No.:
100

Objective

extension of project 2002-055-3-024

To broaden the scope of the existing IUPAC standard for thermodynamic data communications, ThermoML, to support storage and exchange of thermodynamic property data for speciation and complex equilibria that occur in aqueous and non-aqueous solvents as well as thermodynamic properties of biomolecules and biomaterials.

Description

This project is an extension of 2002-055-3-024 “XML-based IUPAC standard for experimental and critically evaluated thermodynamic property data storage and capture“, which was successfully completed in 2006. From that project, a new XML-based IUPAC standard (ThermoML) was established for thermodynamic data communications (Pure and Applied Chemistry, 2006, 78, 541-612). Initially, ThermoML provided support of communications for experimental, critically evaluated, and predicted data for thermodynamic properties of pure and multi-component mixtures of molecular compounds with comprehensive representation of uncertainties (J. Chem. Eng. Data, 2003, 48, 2-13; 2003, 48, 1344-1359; and 2004, 49, 160-174). Prior to release as a standard, enhancements for aqueous electrolyte solutions and ionic liquids were included.

We propose to broaden the scope of ThermoML to support storage and exchange of thermodynamic property data for, (1) speciation and complex equilibria in aqueous and non-aqueous solvents, and (2) thermodynamic properties of biomaterials.

Complex equilibria are key in environmental and industrial applications, such as metals processing, waste disposal, and fate analysis. A number of databases has been developed for speciation data, but lack of interoperability results in much duplication of effort. Extension of ThermoML will cover experimental data in the primary literature, as well as derived equilibrium constants for reactions and associated Gibbs energy, enthalpy and heat capacity data, including equation representation.

Thermodynamic property data for biochemical molecules play an essential role in the necessary process calculations, which should be performed at the earliest stage of R&D. Yet, at present, there is no comprehensive data management system specifically designed for biothermodynamic data. This project will support communications for such key properties as equilibrium constants and reaction enthalpies for enzyme catalyzed and other reactions (including redox reactions), solubilities of biochemicals (including biominerals) in complex solvents, binding constants and interaction enthalpies, and thermodynamic characterization of molecular processes, such as denaturization, also in complex media.

 

Progress

May 2008 – project announcement published in Chem. Int. 30(3) 2008

May 2011 – A draft of the provisional recommendations is submitted to public review comments until 31 August 2011 (> provisional recommendations at ../provisional/abstract11/frenkel_310811.html)

Sep 2011 – IUPAC Recommendations published in Pure Appl. Chem., 2011, Vol. 83, No.10, pp 1937-1969, doi:10.1351/PAC-REC-11-05-01, published online 2011-09-07

project completed