title: Efficient analysis of (51)V solid-state MAS NMR spectra using genetic algorithms.
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.
authors.affiliation: Institut für Physikalische Chemie, Friedrich-Schiller-Universität, Jena, Helmholtzweg 4, D-07743 Jena, Germany.
authors.forename: Maria
authors.initials: M
authors.lastname: Wächtler
authors.forename: Annika
authors.initials: A
authors.lastname: Schweitzer
authors.forename: Torsten
authors.initials: T
authors.lastname: Gutmann
authors.forename: Hergen
authors.initials: H
authors.lastname: Breitzke
authors.forename: Gerd
authors.initials: G
authors.lastname: Buntkowsky
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D007554:Isotopes / Q000032:analysis / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D012680:Sensitivity and Specificity; D012984:Software; D013113:Spin Labels; D014639:Vanadium / Q000032:analysis* / Q000737:chemistry*
chemical_list: D007554:Isotopes; D013113:Spin Labels; D014639:Vanadium