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

Wächtler, M. and Schweitzer, A. and Gutmann, T. and Breitzke, H. and Buntkowsky, G. (2009):
Efficient analysis of V-51 solid-state MAS NMR spectra using genetic algorithms.
In: Solid State Nuclear Magnetic Resonance, pp. 37-48, 35, (1), [Online-Edition: http://apps.webofknowledge.com/full_record.do?product=WOS&se...],
[Article]

Abstract

A program for iterative fitting procedures to determine the NMR parameters from V-51 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. (C) 2008 Elsevier Inc. All rights reserved.

Item Type: Article
Erschienen: 2009
Creators: Wächtler, M. and Schweitzer, A. and Gutmann, T. and Breitzke, H. and Buntkowsky, G.
Title: Efficient analysis of V-51 solid-state MAS NMR spectra using genetic algorithms
Language: English
Abstract:

A program for iterative fitting procedures to determine the NMR parameters from V-51 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. (C) 2008 Elsevier Inc. All rights reserved.

Journal or Publication Title: Solid State Nuclear Magnetic Resonance
Volume: 35
Number: 1
Uncontrolled Keywords: v-51 mas nmr spectroscopy iterative fitting procedures genetic algorithms model complexes for vanadium haloperoxidases angle-spinning nmr vanadium-dependent haloperoxidase anisotropic shielding tensors chemical-shift tensor x-ray-structure magic-angle magnetic-resonance quadrupolar nuclei n-salicylidenehydrazides supramolecular interactions
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Physical Chemistry
Date Deposited: 27 Oct 2014 20:52
Official URL: http://apps.webofknowledge.com/full_record.do?product=WOS&se...
Additional Information:

407XV Times Cited:6 Cited References Count:66

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