Publication details

Prediction of equilibrium constants in aqueous solution. I. The extrapolation of equilibrium constants to zero ionic strength using PLS, artificial neural networks, and genetic "soft" modelling

Authors

FARKOVÁ Marta LUBAL Přemysl HAVEL Josef

Year of publication 2004
Type Article in Periodical
Magazine / Source Chemical Papers
MU Faculty or unit

Faculty of Science

Citation
Field Analytic chemistry
Keywords Debye-Hückel equation; equilibrium constants; artificial neural networks; genetic algorithm; partial least-squares
Description Extrapolation of formation constants to zero ionic strength using "soft" modelling with partial least-squares, genetic algorithm, and artificial neural networks (ANN) methods was examined and results of individual approaches were compared. The methods allow a rapid and sufficiently accurate prediction of thermodynamic formation constants, ion-size parameters, and salting-out coefficients from experimental equilibrium data, among them the ANN method was found most reliable.
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