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Pure Isotropic Proton NMR Spectra in Solids using Deep Learning
被引:15
|作者:
Cordova, Manuel
[1
,2
]
Moutzouri, Pinelopi
[1
]
de Almeida, Bruno Simoes
[1
]
Torodii, Daria
[1
]
Emsley, Lyndon
[1
,2
]
机构:
[1] Ecole Polytech Fed Lausanne EPFL, Inst Sci & Ingenierie Chim, CH-1015 Lausanne, Switzerland
[2] Ecole Polytech Fed Lausanne EPFL, Natl Ctr Computat Design & Discovery Novel Mat MAR, CH-1015 Lausanne, Switzerland
基金:
瑞士国家科学基金会;
关键词:
Machine Learning;
NMR Spectroscopy;
Solid-State Structures;
CARBON-CARBON CONNECTIVITIES;
STATE NMR;
SPECTROSCOPY;
SYSTEMS;
D O I:
10.1002/anie.202216607
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
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 H-1 solid-state NMR spectra with isotropic linewidths in the 50-400 Hz range.
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页数:8
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