materialscloud:2022.180
Published December 22, 2022 | Version v1
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Pure isotropic proton NMR spectra in solids using deep learning

Creators

  • 1. Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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Description

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 1H solid-state NMR spectra with isotropic linewidths in the 50-400 Hz range.

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References

Journal reference (Paper in which the method is described)
M. Cordova, P. Moutzouri, B. Simões de Almeida, D. Torodii, L. Emsley, Angew. Chem. Int. Ed. 62, e202216607 (2023), doi: 10.1002/anie.202216607

Software (Github repository containing the code)
M. Cordova, P. Moutzouri, B. Simões de Almeida, D. Torodii, L. Emsley, Angew. Chem. Int. Ed. 62, e202216607 (2023)