基于无约束最优化理论解析溶液自由基EPR波谱的计算机算法  

AN ALGORITHM FOR ANALYZING EPR SPECTRA OF SOLUTION FREE RADICAL BASED ON UNCONSTRAINED OPTIMIZATION THEORY

作　　者：汤畅[1] 邹曦露[1] 万谦[1] 

机构地区：[1]中国科学院生物物理研究所,北京100101

出　　处：《波谱学杂志》1997年第5期449-457,共9页Chinese Journal of Magnetic Resonance

基　　金：中国科学院大型仪器基金

摘　　要：描述了一种基于无约束最优化理论，采用蒙特卡洛方法与非线性最小二乘法相结合的方法，对溶液自由基EPR波谱进行解析的计算机算法．本算法对EPR实验谱进行自动拟合，并给出较精确的解析结果．此程序已在我所最近研制的EPR波谱仪通用PC微机数据系统中使用，获得较满意的效果．An algorithm for analyzing EPR spectra of solution free radical by use of combining the nonlinear least-squares method with the Monte-Carlo method based on the unconstrained optimization theory is described. This program can fit the experimental EPR spectra data automatically. The EPR spectral parameters, including Lorentzian and Gaussian components to the lineshape, peak height, linewidth,resonance position, and hyperfine couple constant could be extracted from experimental spcctra rapidly with a good accuracy (≤5% for the peak height and linewidth, and≌0.002% for the resonance position). The program based on this algorithm has been applied to an EPR data system developed by ourselves which was built on a PC microcomputer system and yield good results.

关 键 词：EPR 波谱解析 无约束 最优化 溶液 自由基 

分 类 号：O621.146[理学—有机化学]