Wächtler, M. ; Schweitzer, A. ; Gutmann, T. ; Breitzke, H. ; Buntkowsky, G. (2009)
Efficient analysis of V-51 solid-state MAS NMR spectra using genetic algorithms.
In: Solid State Nuclear Magnetic Resonance, 35 (1)
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2009 |
| Autor(en): | Wächtler, M. ; Schweitzer, A. ; Gutmann, T. ; Breitzke, H. ; Buntkowsky, G. |
| Art des Eintrags: | Bibliographie |
| Titel: | Efficient analysis of V-51 solid-state MAS NMR spectra using genetic algorithms |
| Sprache: | Englisch |
| Publikationsjahr: | 2009 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Solid State Nuclear Magnetic Resonance |
| Jahrgang/Volume einer Zeitschrift: | 35 |
| (Heft-)Nummer: | 1 |
| URL / URN: | http://apps.webofknowledge.com/full_record.do?product=WOS&se... |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | 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 |
| Zusätzliche Informationen: | 407XV Times Cited:6 Cited References Count:66 |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie |
| Hinterlegungsdatum: | 27 Okt 2014 20:52 |
| Letzte Änderung: | 31 Mai 2019 07:19 |
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