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Updated: Jan 24, 2026

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有機化合物の構造的基盤を実験的IRピーク予測により探求する：機械学習分析

Sadaf Noreen¹, Mamduh J Aljaafreh², Ashour M Ahmed²

¹Department of Chemistry, University of Gujrat, Gujrat, 50700, Punjab, Pakistan.

Journal of molecular graphics & modelling

|January 22, 2026

まとめ

本研究では、機械学習を用いて有機化合物の赤外線（IR）スペクトルピークを予測する。FractionCSP3記述子が最も効果的であり、Extra Trees回帰は高い精度（R² 0.72-0.78）を達成した。

キーワード:

カルボニル基実験的IR 機械学習分子記述子

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