Kwon Youngchun, Lee Dongseon, Choi Youn-Suk, Kang Seokho
Samsung Advanced Institute of Technology, Samsung Electronics Co. Ltd., Yeongtong-gu, Suwon, 16678, Republic of Korea.
Department of Computer Science and Engineering, Seoul National University, Gwanak-gu, Seoul, 08826, Republic of Korea.
Sci Rep. 2021 Oct 25;11(1):20998. doi: 10.1038/s41598-021-00488-z.
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 C NMR spectra.
从实验测量的核磁共振（NMR）光谱推断分子结构是许多化学应用中的一项重要任务。在此，我们提出了一种通过NMR光谱实现自动分子搜索的新方法。给定一个查询光谱和一组候选分子，通过引入分子到光谱的估计程序来评估每个候选分子相对于查询光谱的匹配分数。选择匹配分数最高的候选分子。该过程不需要任何关于相应分子结构的先验知识，也不需要化学家进行费力的人工操作。我们通过使用碳核磁共振光谱证明了该方法在分子搜索中的有效性。
