Simulation of multiple isotropic spin-trap EPR spectra.
A computer program has been developed for fitting EPR data with multiple free radicals as formed in biochemical and chemical spin-trapping systems. Simulation of these spectra requires as many as 40 independent parameters, creating a chaotic analysis environment. Accurate simulation of these systems is essential for correct identification of the free radicals, which often show only slight differences in spin-Hamiltonian parameters. This method consists of rule-based perturbations with trial and error calculations and has proven successful in several applications. Details of the algorithm, example data, and a discussion of the difficulties of this analysis are presented in this report.
Duling
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Laboratory of Molecular Biophysics, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709.
D000465:Algorithms; D003198:Computer Simulation; D004578:Electron Spin Resonance Spectroscopy; D005583:Fourier Analysis; D005609:Free Radicals; D006801:Humans; D017382:Reactive Oxygen Species / Q000276:immunology*; D012984:Software
D005609:Free Radicals; D017382:Reactive Oxygen Species