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@article{483374,
author = {Havel, Josef and Lubal, Přemysl and Farková, Marta},
article_location = {Velká Británie},
article_number = {14-15},
keywords = {artificial neural networks; experimental design; stability constants; metal complexes; ion selective electrodes; metal-ligand equilibria},
language = {eng},
issn = {0277-5387},
journal = {Polyhedron},
title = {Evaluation of Chemical Equilibrium Data with the Use of Artificial Neural Networks},
volume = {21},
year = {2002}
}
TY - JOUR
ID - 483374
AU - Havel, Josef - Lubal, Přemysl - Farková, Marta
PY - 2002
TI - Evaluation of Chemical Equilibrium Data with the Use of Artificial Neural Networks
JF - Polyhedron
VL - 21
IS - 14-15
SP - 1375
EP - 1375
PB - Elsevier Science Ltd.
SN - 02775387
KW - artificial neural networks
KW - experimental design
KW - stability constants
KW - metal complexes
KW - ion selective electrodes
KW - metal-ligand equilibria
N2 - Multivariate calibration with experimental design (ED) and artificial neural networks (ANN) modeling can be used to estimate equilibria constants from any kind of protonation or metal-ligand equilibrium data like potentiometry, polarography, spectrophotometry, extraction, etc. The method was tested on evenly or randomly distributed experimental error-free data and data with random noise and the results show that even rather higher experimental errors do not influence significantly the prediction power and correctness of ANN prediction. ANN with appropriate ED can provide accurate prediction of stability constants with the relative errors in the range of 4% or smaller while the approach is very robust. Comparison with a hard model evaluation based on non-linear regression techniques shows excellent agreement. Proposed ANN method is of a general nature and, in principal, can be adopted to any analytical technique used in equilibria studies.
ER -
HAVEL, Josef, Přemysl LUBAL and Marta FARKOVÁ. Evaluation of Chemical Equilibrium Data with the Use of Artificial Neural Networks. \textit{Polyhedron}. Velká Británie: Elsevier Science Ltd., 2002, vol.~21, 14-15, p.~1375-1384. ISSN~0277-5387.
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