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Pure Isotropic Proton NMR Spectra in Solids using Deep Learning.

Manuel CordovaPinelopi MoutzouriBruno Simões de AlmeidaDaria TorodiiLyndon Emsley
Published in: Angewandte Chemie (International ed. in English) (2022)
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.
Keyphrases
  • solid state
  • deep learning
  • high resolution
  • density functional theory
  • machine learning
  • artificial intelligence
  • magnetic resonance
  • single molecule
  • electron transfer