Samsung Advanced Institute of Technology

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 to implement automated molecule 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. A candidate molecule with the highest matching score is selected. The proposed method does not require any prior knowledge of the corresponding molecular structure and laborious manual efforts by chemists. We demonstrate the effectiveness on molecule search using 13C NMR spectra.