SIMULATION OF MULTIPLE ISOTROPIC SPIN-TRAP EPR-SPECTRA
SIMULATION OF MULTIPLE ISOTROPIC SPIN-TRAP EPR-SPECTRA
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DOI：
10.1006/jmrb.1994.1062
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发表时间：
1994-06-01
期刊：
影响因子：
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通讯作者：
DULING, DR
中科院分区：
文献类型：
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作者：
DULING, DR
开发了一个计算机程序，用于将EPR数据与生化和化学自旋捕获体系中形成的多个自由基进行拟合。这些光谱的模拟需要多达40个独立的参数，创造了一个混沌的分析环境。对这些体系的准确模拟对于正确识别自由基是至关重要的，因为自由基通常只显示出自旋哈密顿参数的微小差异。这种方法由基于规则的摄动和试错计算组成，并在几个应用中被证明是成功的。本报告详细介绍了算法、实例数据，并讨论了这种分析的困难。(C)1994年学术出版社。
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. (C) 1994 Academic Press, Inc.