---
_id: '64055'
abstract:
- lang: eng
  text: A program for iterative fitting procedures to determine the NMR parameters
    from 51V 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.
author:
- first_name: Maria
  full_name: Waechtler, Maria
  last_name: Waechtler
- first_name: Annika
  full_name: Schweitzer, Annika
  last_name: Schweitzer
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: Hergen
  full_name: Breitzke, Hergen
  last_name: Breitzke
- first_name: Gerd
  full_name: Buntkowsky, Gerd
  last_name: Buntkowsky
citation:
  ama: Waechtler M, Schweitzer A, Gutmann T, Breitzke H, Buntkowsky G. Efficient analysis
    of 51V solid-state MAS NMR spectra using genetic algorithms. <i>Solid State Nuclear
    Magnetic Resonance</i>. 2009;35(1):37–48. doi:<a href="https://doi.org/10.1016/j.ssnmr.2008.11.003">10.1016/j.ssnmr.2008.11.003</a>
  apa: Waechtler, M., Schweitzer, A., Gutmann, T., Breitzke, H., &#38; Buntkowsky,
    G. (2009). Efficient analysis of 51V solid-state MAS NMR spectra using genetic
    algorithms. <i>Solid State Nuclear Magnetic Resonance</i>, <i>35</i>(1), 37–48.
    <a href="https://doi.org/10.1016/j.ssnmr.2008.11.003">https://doi.org/10.1016/j.ssnmr.2008.11.003</a>
  bibtex: '@article{Waechtler_Schweitzer_Gutmann_Breitzke_Buntkowsky_2009, title={Efficient
    analysis of 51V solid-state MAS NMR spectra using genetic algorithms}, volume={35},
    DOI={<a href="https://doi.org/10.1016/j.ssnmr.2008.11.003">10.1016/j.ssnmr.2008.11.003</a>},
    number={1}, journal={Solid State Nuclear Magnetic Resonance}, author={Waechtler,
    Maria and Schweitzer, Annika and Gutmann, Torsten and Breitzke, Hergen and Buntkowsky,
    Gerd}, year={2009}, pages={37–48} }'
  chicago: 'Waechtler, Maria, Annika Schweitzer, Torsten Gutmann, Hergen Breitzke,
    and Gerd Buntkowsky. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using
    Genetic Algorithms.” <i>Solid State Nuclear Magnetic Resonance</i> 35, no. 1 (2009):
    37–48. <a href="https://doi.org/10.1016/j.ssnmr.2008.11.003">https://doi.org/10.1016/j.ssnmr.2008.11.003</a>.'
  ieee: 'M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, and G. Buntkowsky,
    “Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms,”
    <i>Solid State Nuclear Magnetic Resonance</i>, vol. 35, no. 1, pp. 37–48, 2009,
    doi: <a href="https://doi.org/10.1016/j.ssnmr.2008.11.003">10.1016/j.ssnmr.2008.11.003</a>.'
  mla: Waechtler, Maria, et al. “Efficient Analysis of 51V Solid-State MAS NMR Spectra
    Using Genetic Algorithms.” <i>Solid State Nuclear Magnetic Resonance</i>, vol.
    35, no. 1, 2009, pp. 37–48, doi:<a href="https://doi.org/10.1016/j.ssnmr.2008.11.003">10.1016/j.ssnmr.2008.11.003</a>.
  short: M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, G. Buntkowsky, Solid
    State Nuclear Magnetic Resonance 35 (2009) 37–48.
date_created: 2026-02-07T16:15:57Z
date_updated: 2026-02-17T16:12:50Z
doi: 10.1016/j.ssnmr.2008.11.003
extern: '1'
intvolume: '        35'
issue: '1'
keyword:
- 51V MAS NMR spectroscopy
- Genetic algorithms
- Iterative fitting procedures
- Model complexes for vanadium haloperoxidases
language:
- iso: eng
page: 37–48
publication: Solid State Nuclear Magnetic Resonance
status: public
title: Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms
type: journal_article
user_id: '100715'
volume: 35
year: '2009'
...