The classification of solvents based on solvatochromic characteristics: the choice of optimal parameters for artificial neural networks

• Authors: Yaroslava Pushkarova , Yuriy Kholin
• Languages of publication: EN

Abstracts

EN

The Taft-Kamlet-Abboud hydrogen-bond acidity, hydrogen-bond basicity and polarity-polarizability are widely used as empirical characteristics of solvent-solute interactions. These solvatochromic parameters are determined from the absorption band positions of solvatochromic probes in the standard medium and in the medium under study. The practice of solvatochromic probing is growing rapidly, and the values of solvatochromic parameters are refined from time to time. As these values are rather close for many media, the classification of media based on these values can be tedious. This increases the choice of algorithms that can be employed in order to decrease the ambiguity of classification. The classification algorithms stable to small variations of solvatochromic parameters are of special interest. The artificial neural networks (ANN) proved to be a powerful tool for the supervised classification. The paper focuses on the search of optimal parameters of probabilistic, dynamic, Elman, feed-forward, and cascade ANN for the classification of solvent on the basis of their solvatochromic characteristics. Also, the influence of data variation on the stability of classification is examined. The dynamic and probabilistic neural networks have been found to be error-free and stable; they have significantly become such a common tool for supervised classification as linear discriminant analysis. [...]

Keywords

EN

Artificial neural networks; Taft-Kamlet-Abboud parameters; Supervised classification

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2012
• Volume: 10
• Issue: 4
• Pages: 1318-1327

Dates

published

1 - 8 - 2012

online

29 - 5 - 2012

Contributors

author

Yaroslava Pushkarova

• Materials Chemistry Department, V.N. Karazin Kharkiv National University, Kharkiv, 61022, Ukraine

author

Yuriy Kholin

• Materials Chemistry Department, V.N. Karazin Kharkiv National University, Kharkiv, 61022, Ukraine

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Identifiers

DOI

10.2478/s11532-012-0060-z