Deconvolution of 1D NMR spectra: A deep learning-based approach
Nicola B. Schmid, Simon Bruderer, Federico M. Paruzzo, Giulia Fischetti, G. Toscano, D. Graf, Matthias Fey, Andreas Henrici, V. Ziebart, Björn Heitmann, Helmut Gräbner, Jan Dirk Wegner, R.K.O. Sigel, D. Wilhelm
Abstract
The analysis of nuclear magnetic resonance (NMR) spectra to detect peaks and characterize their parameters, often referred to as deconvolution, is a crucial step in the quantification, elucidation, and verification of the structure of molecular systems. However, deconvolution of 1D NMR spectra is a challenge for both experts and machines. We propose a robust, expert-level quality deep learning-based deconvolution algorithm for 1D experimental NMR spectra. The algorithm is based on a neural network trained on synthetic spectra. Our customized pre-processing and labeling of the synthetic spectra enable the estimation of critical peak parameters. Furthermore, the neural network model transfers well to the experimental spectra and demonstrates low fitting errors and sparse peak lists in challenging scenarios such as crowded, high dynamic range, shoulder peak regions as well as broad peaks. We demonstrate in challenging spectra that the proposed algorithm is superior to expert results.