Jess, a joint expert speciation system-II. The thermodynamic database.

The thermodynamic database of the JESS (Joint Expert Speciation System) software package is described. It overcomes many existing problems associated with solution-chemistry databases. The system is fully interactive. Reactions can be expressed in any form. Any number of equilibrium constants, enthalpy, entropy and Gibbs-free energy values can be associated with a reaction. Supplementary data such as background electrolyte, temperature, ionic strength, method of determination and original literature reference are also stored. Data can be readily transferred between databases. Currently, the thermodynamic database that is being distributed with JESS contains over 12,000 reactions and over 20,000 equilibrium constants. These data span interactions in aqueous solution of some 100 metal ions with more than 650 ligands.