Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule

Inferring molecular structures from experimentally measured nuclear magnetic resonance (NMR) spectra is an important task in many chemistry applications. Herein, we present a novel method implementing an automated molecular search by NMR spectrum. Given a query spectrum and a pool of candidate molec...

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Bibliographic Details
Published inScientific reports Vol. 11; no. 1; p. 20998
Main Authors Kwon, Youngchun, Lee, Dongseon, Choi, Youn-Suk, Kang, Seokho
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 25.10.2021
Nature Publishing Group
Nature Portfolio
Subjects
639/638/11
639/638/630
Humanities and Social Sciences
multidisciplinary
NMR
Nuclear magnetic resonance
Science
Science (multidisciplinary)
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Summary:Inferring molecular structures from experimentally measured nuclear magnetic resonance (NMR) spectra is an important task in many chemistry applications. Herein, we present a novel method implementing an automated molecular search by NMR spectrum. Given a query spectrum and a pool of candidate molecules, the matching score of each candidate molecule with respect to the query spectrum is evaluated by introducing a molecule-to-spectrum estimation procedure. The candidate molecule with the highest matching score is selected. This procedure does not require any prior knowledge of the corresponding molecular structure nor laborious manual efforts by chemists. We demonstrate the effectiveness of the proposed method on molecular search using 13 C NMR spectra.
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ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-021-00488-z