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Data from "Simulating spin dynamics in organic solids under heteronuclear decoupling" Open Access

Abstract from article: Although considerable progress has been made in simulating the dynamics of multiple coupled nuclear spins, predicting the evolution of nuclear magnetisation in the presence of radio-frequency decoupling remains challenging. We use exact numerical simulations of the spin dynamics under simultaneous magic-angle spinning and RF decoupling to determine the extent to which numerical simulations can be used to predict the experimental performance of heteronuclear decoupling for the CW, TPPM and XiX sequences, using the methylene group of glycine as a model system. The signal decay times are shown to be strongly dependent on the largest spin order simulated. Unexpectedly large differences are observed between the dynamics with and without spin echoes. Qualitative trends are well reproduced by modestly-sized spin system simulations, and the effects of finite spin-system size can, in favourable cases, be mitigated by extrapolation. Quantitative prediction of the behaviour in complex parameter spaces is found, however, to be very challenging, suggesting that there are significant limits to the role of numerical simulations in RF decoupling problems, even when specialist techniques, such as state-space restriction, are used.

Descriptions

Resource type
Other
Contributors
Creator: Frantsuzov, Ilya 1
Creator: Ernst, Matthias 2
Creator: Brown, Steven P. 3
Creator: Hodgkinson, Paul 1
Contact person: Hodgkinson, Paul 1
1 Durham University
2 ETH Zürich
3 University of Warwick
Funder
Engineering and Physical Sciences Research Council
Research methods
Other description
Keyword
Numerical simulation
Solid-state NMR
Magic-angle spinning
Decoupling
Subject
Location
Language
Cited in
https://www.dur.ac.uk/solids.nmr/software/pnmrsim/
doi:10.1016/j.ssnmr.2015.05.003
Identifier
ark:/32150/kk91fk96d
doi:10.15128/kk91fk96d
Rights
All rights reserved All rights reserved
Publisher
Durham University
Date Created
2015-06-05T13:56:00.000+00:00

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S. Palucha
Date Uploaded
Date Modified
19 July 2017, 10:07:39
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File format: zip (ZIP Format)
Mime type: application/zip
File size: 303044
Last modified: 2017:07:19 10:07:20+01:00
Filename: DecSim_DataArchive.zip
Original checksum: 143dba6deeed590c99c56f1404251a66
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