Application of genetic algorithm joint with the Powell method to nonlinear least-squares fitting of powder EPR spectra

Bibliographic description

title:	Application of genetic algorithm joint with the Powell method to nonlinear least-squares fitting of powder EPR spectra
author:	Spałek Tomasz , Pietrzyk Piotr , Sojka Zbigniew
journal title:	Journal of Chemical Information and Modeling
volume:	45
issue:	1
date of publication :	2005
pages:	18-29
ISSN:	1549-9596
eISSN:	1549-960X
DOI:	10.1021/ci049863s
notes:	Bibliogr. s. 28-29.
language:	English
journal language:	English
abstract in English:	The application of the stochastic genetic algorithm (GA) in conjunction with the deterministic Powell search to analysis of the multicomponent powder EPR spectra based on computer simulation is described. This approach allows for automated extraction of the magnetic parameters and relative abundances of the component signals, from the nonlinear least-squares fitting of experimental spectra, with minimum outside intervention. The efficiency and robustness of GA alone and its hybrid variant with the Powell method was demonstrated using complex simulated and real EPR data sets. The unique capacity of the genetic algorithm for locating global minima, subsequently refined by the Powell method, allowed for successful fitting of the spectra. The influence of the population size, mutation, and crossover rates on the performance of GA was also investigated.
affiliation:	Wydział Chemii : Zakład Chemii Nieorganicznej
type:	journal article
subtype:	academic paper

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