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.
Highlights
Inferring molecular structures from experimentally measured nuclear magnetic resonance (NMR) spectra is an important task in many chemistry applications
We present a novel method to implement molecular search by NMR spectrum without necessitating the use of assigned chemical shifts of the query spectrum or measured/simulated spectra of candidate molecules to overcome the limitations of conventional approaches
Given a 13 C NMR spectrum as the query spectrum, we searched for the best matching molecule from a pool of candidate molecules
Summary
Inferring molecular structures from experimentally measured nuclear magnetic resonance (NMR) spectra is an important task in many chemistry applications. 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. To obtain the predicted chemical shifts, researchers have developed various methods, including quantum chemical calculation[4,5,6], search, and machine learning[1,2,9] This approach is very efficient, but is prone to error without prior knowledge of the query spectrum, such as the chemical formula of the matching molecule. Various spectral similarity measures become available for use[11,12,13], which directly operate on raw spectra without an explicit annotation of the chemical shifts This approach requires securing the spectra of all candidate molecules, which is difficult in practice. It is impractical to directly obtain the spectra on a large scale
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