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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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Details
1 Samsung Electronics Co. Ltd., Samsung Advanced Institute of Technology, Suwon, Republic of Korea (GRID:grid.419666.a) (ISNI:0000 0001 1945 5898); Seoul National University, Department of Computer Science and Engineering, Seoul, Republic of Korea (GRID:grid.31501.36) (ISNI:0000 0004 0470 5905)
2 Samsung Electronics Co. Ltd., Samsung Advanced Institute of Technology, Suwon, Republic of Korea (GRID:grid.419666.a) (ISNI:0000 0001 1945 5898)
3 Sungkyunkwan University, Department of Industrial Engineering, Suwon, Republic of Korea (GRID:grid.264381.a) (ISNI:0000 0001 2181 989X)