[Published online Journal of Computer Chemistry, Japan Vol.22, 12-14, by J-STAGE]
<Title:> 量子化学計算と各種スペクトル情報を用いた化合物の自動同定手法の開発
<Author(s):> 熊谷 拓海, 中嶋 裕也, 清野 淳司
<Corresponding author E-Mill:> j-seino(at)aoni.waseda.jp
<Abstract:> Recent practical application of automated experiments using robotics, high-throughput experiments, and artificial intelligence technology has been progressing rapidly. In automated experiments, molecular identification is an important process for obtaining structural information on synthesized compounds and understanding their reactivity and chemical properties. In this study, we developed a system for automated molecular identification. The system uses spectral information and quantum chemical calculations, which provide no fluctuating data and have a potential to explore a wide range of chemical space. Numerical validation results suggested that the system is capable of efficient and accurate automated molecular identification in organic compounds with low molecular weight.
<Keywords:> Molecular identification; Quantum chemical calculation; Spectral data; Molecular generator; Organic compound
<URL:> https://www.jstage.jst.go.jp/article/jccj/22/2/22_2023-0029/_article/-char/ja/
<Title:> 量子化学計算と各種スペクトル情報を用いた化合物の自動同定手法の開発
<Author(s):> 熊谷 拓海, 中嶋 裕也, 清野 淳司
<Corresponding author E-Mill:> j-seino(at)aoni.waseda.jp
<Abstract:> Recent practical application of automated experiments using robotics, high-throughput experiments, and artificial intelligence technology has been progressing rapidly. In automated experiments, molecular identification is an important process for obtaining structural information on synthesized compounds and understanding their reactivity and chemical properties. In this study, we developed a system for automated molecular identification. The system uses spectral information and quantum chemical calculations, which provide no fluctuating data and have a potential to explore a wide range of chemical space. Numerical validation results suggested that the system is capable of efficient and accurate automated molecular identification in organic compounds with low molecular weight.
<Keywords:> Molecular identification; Quantum chemical calculation; Spectral data; Molecular generator; Organic compound
<URL:> https://www.jstage.jst.go.jp/article/jccj/22/2/22_2023-0029/_article/-char/ja/
