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Insights into homonuclear decoupling from efficient numerical simulation : techniques and examples
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Zorin, Vadim E., Ernst, Matthias, Brown, Steven P. and Hodgkinson, Paul (2008) Insights into homonuclear decoupling from efficient numerical simulation : techniques and examples. Journal of Magnetic Resonance, Vol.192 (No.2). pp. 183-196. doi:10.1016/j.jmr.2008.02.012
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Official URL: http://dx.doi.org/10.1016/j.jmr.2008.02.012
Abstract
A combination of techniques, including rational number synchronisation and pre-diagonalisation of the time-dependent periodic Hamiltonian, are described which allow the efficient simulation of NMR experiments involving both magic-angle spinning (MAS) and RF irradiation, particularly in the important special case of phase-modulated decoupling sequences. Chebyshev and conventional diagonalisation approaches to calculating propagators under MAS are also compared, with Chebyshev methods offering significant advantages in cases where the Hamiltonian is large and time-dependent but not block-diagonal (as is the case for problems involving combined MAS and RF). The ability to simulate extended coupled spin systems efficiently allows H-1 spectra under homonuclear decoupling to be calculated directly and compared to experimental results. Reasonable agreement is found for the conditions under which homonuclear decoupling is typically applied for rigid solids (although the increasing deviation of experimental results from the predictions of theory and simulation at higher RF powers is still unexplained). Numerical simulations are used to explore three features of these experiments: the interaction between the magic-angle spinning and RF decoupling, the effects of tilt pulses in acquisition windows and the effects of "phase propagation delays" on tilted axis precession. In each case, the results reveal features that are not readily anticipated by previous analytical studies and shed light on previous empirical observations. (c) 2008 Elsevier Inc. All rights reserved.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Divisions: | Faculty of Science > Physics | ||||
| Library of Congress Subject Headings (LCSH): | Nuclear magnetic resonance spectroscopy, Solid state chemistry, Hamiltonian systems, Mathematical models | ||||
| Journal or Publication Title: | Journal of Magnetic Resonance | ||||
| Publisher: | Academic Press | ||||
| ISSN: | 1090-7807 | ||||
| Official Date: | June 2008 | ||||
| Dates: |
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| Volume: | Vol.192 | ||||
| Number: | No.2 | ||||
| Number of Pages: | 14 | ||||
| Page Range: | pp. 183-196 | ||||
| DOI: | 10.1016/j.jmr.2008.02.012 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
| Grant number: | GR/S56993/01 (EPSRC), EP/D057159 (EPSRC) |
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