Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, издание 279, номер публикации: 121442

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

Тип публикацииJournal Article
Дата публикации2022-10-01
Elsevier
Elsevier
ЖурналSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Квартиль SCImagoQ2
Квартиль WOSQ1
Impact factor4.4
ISSN13861425
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Краткое описание
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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ГОСТ |
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1. 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. Т. 279. С. 121442.
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TY - JOUR

DO - 10.1016/j.saa.2022.121442

UR - http://dx.doi.org/10.1016/j.saa.2022.121442

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

T2 - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

AU - Ksenofontov, Alexander A.

AU - Lukanov, Michail M.

AU - Bocharov, Pavel S.

PY - 2022

DA - 2022/10

PB - Elsevier BV

SP - 121442

VL - 279

SN - 1386-1425

ER -

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@article{Ksenofontov_2022,

doi = {10.1016/j.saa.2022.121442},

url = {https://doi.org/10.1016%2Fj.saa.2022.121442},

year = 2022,

month = {oct},

publisher = {Elsevier {BV}},

volume = {279},

pages = {121442},

author = {Alexander A. Ksenofontov and Michail M. Lukanov and Pavel S. Bocharov},

title = {Can machine learning methods accurately predict the molar absorption coefficient of different classes of dyes?},

journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}

}

MLA
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Ksenofontov, Alexander 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, vol. 279, Oct. 2022, p. 121442. Crossref, https://doi.org/10.1016/j.saa.2022.121442.