ArticleScientific reports2021
Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Can Graph Machines Accurately EstimateMolecules (Basel, Switzerland) · 2024Article
- Deconvolution and Analysis of theJournal of chemical information and modeling · 2024Article
- Problems, principles and progress in computational annotation of NMR metabolomics data.Metabolomics : Official journal of the Metabolomic Society · 2022Review
- Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures.Molecules (Basel, Switzerland) · 2022Article
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Authors and funding
4 authors.
Funding
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
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