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Updated: Oct 15, 2025

The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation
Published on: July 17, 2018
Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule
Youngchun Kwon1,2, Dongseon Lee1, Youn-Suk Choi3
1Samsung Advanced Institute of Technology, Samsung Electronics Co. Ltd., Yeongtong-gu, Suwon, 16678, Republic of Korea.
Abstract:
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 13C NMR spectra.
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