Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, volume 279, pages 121442

Can machine learning methods accurately predict the molar absorption coefficient of different classes of dyes?

Ksenofontov Alexander A ¹

Lukanov Michail M ^{1, 2}

Bocharov Pavel S ¹

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G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Akademicheskaya Street, 153045 Ivanovo, Russia |

Ivanovo State University of Chemistry and Technology, 7, Sheremetevskiy Avenue, Ivanovo 153000, Russia |

Publication type: Journal Article

Publication date: 2022-10-01

Elsevier

Journal: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Quartile SCImago

Quartile WOS

Impact factor: 4.4

ISSN: 13861425

DOI: 10.1016/j.saa.2022.121442

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Spectroscopy

Analytical Chemistry

Atomic and Molecular Physics, and Optics

Instrumentation

Abstract

In this article, we provide a convenient tool for all researchers to predict the value of the molar absorption coefficient for a wide number of dyes without any computer costs. The new model is based on RFR method (ALogPS, OEstate + Fragmentor + QNPR) and is able to predict the molar absorption coefficient with an accuracy (5-fold cross-validation RMSE) of 0.26 log unit. This accuracy was achieved due to the fact that the model was trained on data for more than 20,000 unique dye molecules. To our knowledge, this is the first model for predicting the molar absorption coefficient trained on such a large and diverse set of dyes. The model is available at https://ochem.eu/article/145413. We hope that the new model will allow researchers to predict dyes with practically significant spectral characteristics and verify existing experimental data.

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Ksenofontov A. A. et al. Can machine learning methods accurately predict the molar absorption coefficient of different classes of dyes? // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022. Vol. 279. p. 121442.

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Ksenofontov A. A., Lukanov M. M., Bocharov P. S. Can machine learning methods accurately predict the molar absorption coefficient of different classes of dyes? // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022. Vol. 279. p. 121442.

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