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.
Last update: 30 January 2008
<project announcement published
in Chem. Int. 30(3) 2008>