| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2024-10-15 |
| タイトル |
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タイトル |
Chemometrics Approach Based on Wavelet Transforms for the Estimation of Monomer Concentrations from FTIR Spectra |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ |
journal article |
| アクセス権 |
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アクセス権 |
open access |
| 著者 |
Wakiuchi, Araki
Jasial, Swarit
Asano, Shigehito
Hashizume, Ryo
Hatanaka, Miho
Ohnishi, Yu-ya
松原, 崇充
網代, 広治
Sugawara, Tetsunori
藤井, 幹也
宮尾, 知幸
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| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
Fourier-transform infrared (FTIR) spectroscopy can detect the presence of functional groups and molecules directly from a mixed solution of organic molecules. Although it is quite useful to monitor chemical reactions, quantitative analysis of FTIR spectra becomes difficult when various peaks of different widths overlap. To overcome this difficulty, we propose a chemometrics approach to accurately predict the concentration of components in chemical reactions, yet interpretable by humans. The proposed method first decomposes a spectrum into peaks with various widths by the wavelet transform. Subsequently, a sparse linear regression model is built using the wavelet coefficients. Models by the method are interpretable using the regression coefficients shown on Gaussian distributions with various widths. The interpretation is expected to reveal the relation of broad regions in spectra to the model prediction. In this study, we conducted the prediction of monomer concentration in copolymerization reactions of five monomers against methyl methacrylate by various chemometric approaches including conventional methods. A rigorous validation scheme revealed that the proposed method overall showed better predictive ability than various linear and non-linear regression methods. The visualization results were consistent with the interpretation obtained by another chemometric approach and qualitative evaluation. The proposed method is found to be useful for calculating the concentrations of monomers in copolymerization reactions and for the interpretation of spectra. |
| 書誌情報 |
en : ACS Omega
巻 8,
号 22,
p. 19781-19788,
発行日 2023-05-23
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| 出版者 |
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出版者 |
American Chemical Society |
| ISSN |
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収録物識別子タイプ |
EISSN |
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収録物識別子 |
2470-1343 |
| 出版者版DOI |
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関連タイプ |
isReplacedBy |
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識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1021/acsomega.3c01515 |
| 出版者版URI |
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関連タイプ |
isReplacedBy |
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識別子タイプ |
URI |
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関連識別子 |
https://pubs.acs.org/doi/full/10.1021/acsomega.3c01515 |
| 権利 |
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権利情報Resource |
https://creativecommons.org/licenses/by/4.0/ |
|
権利情報 |
Copyright $00A9 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 . |
| 著者版フラグ |
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出版タイプ |
NA |
