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 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-13 NMR spectra.

Automated summary

The method presented in the study allows for automated molecular search using NMR spectra, without the need for prior knowledge or manual efforts, and has been shown to be effective for searching molecular structures using C-13 NMR spectra.