Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

Angew Chem Int Ed Engl. 2023 Feb 13;62(8):e202216607. doi: 10.1002/anie.202216607. Epub 2023 Jan 13.

Abstract

The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this broadening by inducing coherent averaging. However, even the highest spinning rates experimentally accessible today are not able to completely remove dipolar interactions. Here, we introduce a deep learning approach to determine pure isotropic proton spectra from a two-dimensional set of magic-angle spinning spectra acquired at different spinning rates. Applying the model to 8 organic solids yields high-resolution 1 H solid-state NMR spectra with isotropic linewidths in the 50-400 Hz range.

Keywords: Machine Learning; NMR Spectroscopy; Solid-State Structures.