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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

File Details

Depositor

S. Palucha

Date Uploaded

12 October 2015, 14:10:39

Date Modified

19 July 2017, 10:07:39

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Characterization

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