ANN Prediction of Equilibrium Constants in Aqueous Solutions

D 2002

ANN Prediction of Equilibrium Constants in Aqueous Solutions

LUBAL, Přemysl; Josef HAVEL a Marta FARKOVÁ

Základní údaje

Originální název

ANN Prediction of Equilibrium Constants in Aqueous Solutions

Autoři

LUBAL, Přemysl; Josef HAVEL a Marta FARKOVÁ

Vydání

Brno, Book of Abstracts of International Chemometric Conference CHEMOMETRICS VI, od s. P15, 1 s. 2002

Nakladatel

Masaryk University Press

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10406 Analytical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/02:00007262

Organizační jednotka

Přírodovědecká fakulta

ISBN

80-210-2918-8

Klíčová slova anglicky

artificial neural networks; equilibrium constants

Štítky

artificial neural networks, equilibrium constants

Příznaky

Mezinárodní význam

Změněno: 25. 2. 2013 12:40, RNDr. Marta Farková, CSc.

Anotace

V originále

The knowledge of stability constants is important in all branches of chemistry, chemical technology, environment, etc. The equilibrium (formation, stability) constants in analytical chemistry are used in order to understand speciation in development of analytical procedures or in the environment. The measurement of large numbers of equilibrium constants of different reactions varying experimental conditions (ionic strength, temperature, etc.) is not attractive option. Therefore accurate and reliable methods for determination of equilibrium constants are desirable. In practice, different equations are used for prediction of equilibrium constants for given experimental conditions (ionic strength, temperature, etc.). The precision of prediction is dependent on the number of experimental points and relationship applied in the fitting procedure. Recently we proposed the application of artificial neural networks (ANN's) for evaluation of equilibrium constants from experimental data obtained by means of different experimental techniques. In this contribution, the method of equilibrium constants prediction for different ionic strengths and temperatures using "soft" modelling with ANN's was examined and compared with results obtained by "hard" modelling. This proposed methodology allows rapidly and with sufficient accuracy to predict formation constants for given experimental conditions. The results are independent on the model and also are not sensitive to error of formation constants. This alternative model-free approach for prediction of stability constants can be used in practice.

Návaznosti

GA203/02/1103, projekt VaV

Název: Umělé neuronové sítě a plánování pokusů v analytické chemii, zejména v separačních metodách

Investor: Grantová agentura ČR, Umělé neuronové sítě a plánování pokusů v analytické chemii, zejména v separačních metodách

Citovat

LUBAL, Přemysl; Josef HAVEL a Marta FARKOVÁ. ANN Prediction of Equilibrium Constants in Aqueous Solutions. In Book of Abstracts of International Chemometric Conference CHEMOMETRICS VI. Brno: Masaryk University Press, 2002, s. P15, 1 s. ISBN 80-210-2918-8.

@inproceedings{483390,
   author = {Lubal, Přemysl and Havel, Josef and Farková, Marta},
   address = {Brno},
   booktitle = {Book of Abstracts of International Chemometric Conference CHEMOMETRICS VI},
   keywords = {artificial neural networks; equilibrium constants},
   language = {eng},
   location = {Brno},
   isbn = {80-210-2918-8},
   pages = {P15},
   publisher = {Masaryk University Press},
   title = {ANN Prediction of Equilibrium Constants in Aqueous Solutions},
   year = {2002}
}

TY  - CONF
ID  - 483390
AU  - Lubal, Přemysl - Havel, Josef - Farková, Marta
PY  - 2002
TI  - ANN Prediction of Equilibrium Constants in Aqueous Solutions
PB  - Masaryk University Press
CY  - Brno
SN  - 8021029188
KW  - artificial neural networks
KW  - equilibrium constants
N2  - The knowledge of stability constants is important in all branches of chemistry, chemical technology, environment, etc. The equilibrium (formation, stability) constants in analytical chemistry are used in order to understand speciation in development of analytical procedures or in the environment. The measurement of large numbers of equilibrium constants of different reactions varying experimental conditions (ionic strength, temperature, etc.) is not attractive option. Therefore accurate and reliable methods for determination of equilibrium constants are desirable. In practice, different equations are used for prediction of equilibrium constants for given experimental conditions (ionic strength, temperature, etc.). The precision of prediction is dependent on the number of experimental points and relationship applied in the fitting procedure. Recently we proposed the application of artificial neural networks (ANN's) for evaluation of equilibrium constants from experimental data obtained by means of different experimental techniques. In this contribution, the method of equilibrium constants prediction for different ionic strengths and temperatures using "soft" modelling with ANN's was examined and compared with results obtained by "hard" modelling. This proposed methodology allows rapidly and with sufficient accuracy to predict formation constants for given experimental conditions. The results are independent on the model and also are not sensitive to error of formation constants. This alternative model-free approach for prediction of stability constants can be used in practice.
ER  -

LUBAL, Přemysl; Josef HAVEL a Marta FARKOVÁ. ANN Prediction of Equilibrium Constants in Aqueous Solutions. In \textit{Book of Abstracts of International Chemometric Conference CHEMOMETRICS VI}. Brno: Masaryk University Press, 2002, s.~P15, 1 s. ISBN~80-210-2918-8.

Přehled o publikaci