✦ LIBER ✦

Artificial neural networks applied for studying metallic complexes

✍ Scribed by V. D. de Viterbo; J. C. Belchior

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 300 KB
Volume: 22
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.1124

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✦ Synopsis

Abstract

Metallic complexes of multimetal and multiligand systems are complicated for calculating equilibrium concentrations in solutions. An artificial neural network has been developed for studying Al^3+^ and EDTA complexes in solution with an initial concentration of 0.01 mol L^−1^ for these species. In this system there are 20 compounds and may exist 18 simultaneous reactions. The neural network has been trained and the simulated data of different concentrations as a function of pH are predicted with an accuracy of about 1% for all species simultaneously. A general analytical formula is presented, which directly relates all the concentrations as a function of pH. The analysis showed that predictions closer to the boundary of the input and output data are quantitative while out of these limits these are not even qualitative. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1691–1701, 2001

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