Evaluation of chemical equilibria with the use of artificial neural networks
| Autor: | Přemysl Lubal, Marta Farková, Josef Havel |
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| Rok vydání: | 2002 |
| Předmět: |
Correctness
Artificial neural network Chemistry 010401 analytical chemistry Analytical technique Analytical chemistry Multivariate calibration 010402 general chemistry 01 natural sciences Stability (probability) Regression 0104 chemical sciences Power (physics) Inorganic Chemistry Materials Chemistry Range (statistics) Physical and Theoretical Chemistry Algorithm |
| Zdroj: | Polyhedron. 21:1375-1384 |
| ISSN: | 0277-5387 |
| DOI: | 10.1016/s0277-5387(02)00955-5 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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