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

2005
journal article
article
204
dc.abstract.enThe 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.pl
dc.affiliationWydział Chemii : Zakład Chemii Nieorganicznejpl
dc.contributor.authorSpałek, Tomaszpl
dc.contributor.authorPietrzyk, Piotr - 131389 pl
dc.contributor.authorSojka, Zbigniew - 131982 pl
dc.date.accessioned2019-07-08T08:53:03Z
dc.date.available2019-07-08T08:53:03Z
dc.date.issued2005pl
dc.description.additionalBibliogr. s. 28-29.pl
dc.description.number1pl
dc.description.physical18-29pl
dc.description.volume45pl
dc.identifier.doi10.1021/ci049863spl
dc.identifier.eissn1549-960Xpl
dc.identifier.issn1549-9596pl
dc.identifier.projectROD UJ / Opl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/78655
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licenceBez licencji otwartego dostępu
dc.rights.uri*
dc.subtypeArticlepl
dc.titleApplication of genetic algorithm joint with the Powell method to nonlinear least-squares fitting of powder EPR spectrapl
dc.title.journalJournal of Chemical Information and Modelingpl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Nieorganicznej
dc.contributor.authorpl
Spałek, Tomasz
dc.contributor.authorpl
Pietrzyk, Piotr - 131389
dc.contributor.authorpl
Sojka, Zbigniew - 131982
dc.date.accessioned
2019-07-08T08:53:03Z
dc.date.available
2019-07-08T08:53:03Z
dc.date.issuedpl
2005
dc.description.additionalpl
Bibliogr. s. 28-29.
dc.description.numberpl
1
dc.description.physicalpl
18-29
dc.description.volumepl
45
dc.identifier.doipl
10.1021/ci049863s
dc.identifier.eissnpl
1549-960X
dc.identifier.issnpl
1549-9596
dc.identifier.projectpl
ROD UJ / O
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/78655
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
Bez licencji otwartego dostępu
dc.rights.uri*
dc.subtypepl
Article
dc.titlepl
Application of genetic algorithm joint with the Powell method to nonlinear least-squares fitting of powder EPR spectra
dc.title.journalpl
Journal of Chemical Information and Modeling
dc.typepl
JournalArticle
dspace.entity.type
Publication
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