Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms
M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 35 (2009) 37–48.
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Journal Article
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Author
Waechtler, Maria;
Schweitzer, Annika;
Gutmann, TorstenLibreCat;
Breitzke, Hergen;
Buntkowsky, Gerd
Abstract
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.
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Publishing Year
Journal Title
Solid State Nuclear Magnetic Resonance
Volume
35
Issue
1
Page
37–48
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Cite this
Waechtler M, Schweitzer A, Gutmann T, Breitzke H, Buntkowsky G. Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms. Solid State Nuclear Magnetic Resonance. 2009;35(1):37–48. doi:10.1016/j.ssnmr.2008.11.003
Waechtler, M., Schweitzer, A., Gutmann, T., Breitzke, H., & Buntkowsky, G. (2009). Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms. Solid State Nuclear Magnetic Resonance, 35(1), 37–48. https://doi.org/10.1016/j.ssnmr.2008.11.003
@article{Waechtler_Schweitzer_Gutmann_Breitzke_Buntkowsky_2009, title={Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms}, volume={35}, DOI={10.1016/j.ssnmr.2008.11.003}, 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} }
Waechtler, Maria, Annika Schweitzer, Torsten Gutmann, Hergen Breitzke, and Gerd Buntkowsky. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using Genetic Algorithms.” Solid State Nuclear Magnetic Resonance 35, no. 1 (2009): 37–48. https://doi.org/10.1016/j.ssnmr.2008.11.003.
M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, and G. Buntkowsky, “Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms,” Solid State Nuclear Magnetic Resonance, vol. 35, no. 1, pp. 37–48, 2009, doi: 10.1016/j.ssnmr.2008.11.003.
Waechtler, Maria, et al. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using Genetic Algorithms.” Solid State Nuclear Magnetic Resonance, vol. 35, no. 1, 2009, pp. 37–48, doi:10.1016/j.ssnmr.2008.11.003.
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