Efficient analysis of (51)V solid-state MAS NMR spectra using genetic algorithms

Solid State Nuclear Magnetic Resonance
Maria WächtlerGerd Buntkowsky

Abstract

A program for iterative fitting procedures to determine the NMR parameters from (51)V solid-state MAS NMR spectra was developed. It contains options to use genetic algorithms and downhill-simplex optimizing procedures to extract the optimal parameter sets, which describe our spectra. As computational kernel the SIMPSON program is employed. Other kernels like SPINEVOLUTION are easily incorporable. The algorithms are checked for their suitability for the present optimization problem and optimal simulation conditions are determined, with the focus on minimal processing time. The procedure leads to a very good agreement between experimental and simulated spectra in a passable period of time. First results for spectra of model compounds for the active site of vanadium haloperoxidases are presented.

References

Feb 24, 2006·The Journal of Physical Chemistry. B·Simone Raugei, Paolo Carloni
Apr 13, 2006·Journal of the American Chemical Society·Neela Pooransingh-MargolisTatyana Polenova
Mar 18, 2008·Solid State Nuclear Magnetic Resonance·Annika SchweitzerGerd Buntkowsky
Jul 19, 2008·The European Legacy, Toward New Paradigms : Journal of the International Society for the Study of European Ideas·J Bronstein

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Citations

Jan 30, 2013·Journal of Magnetic Resonance·Matthias BechmannAngelika Sebald
May 24, 2011·Solid State Nuclear Magnetic Resonance·Annika FennGerd Buntkowsky
Jan 4, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Christopher BenndorfRainer Pöttgen

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