Towards an information system on solvent extraction

摘要

This article concerns the design of a prototype information system for solvent extraction of metals including a comprehensive factual database and an expert system to analyse experimental extraction data. A demonstration version of the solvent extraction database is described. Each database record corresponds to one extraction equilibrium and contains three information parts (bibliographic, extraction system description and extraction properties) including chemical structural 2D and 3D information for extractants, as well as thermodynamic and kinetic data in textual, numerical and graphical forms. As expert system we use the Substructural Molecular Fragments method which models structure-property relationships using information retrieved from the database. Its performance is assessed on the distribution ratios of Hg, In and Pt extracted by 26 phosphoryl-containing monopodands, and of uranium extracted by 32 mono- and tripodands or by 22 monoamides.