基于模拟退火算法的NMR波谱重叠峰解析

Analysis of Overlapping Peaks in NMR Spectroscopy Based on Simulated Annealing Algorithm

提出了基于模拟退火算法的NMR波谱重叠峰全局优化解析方法。对苯酚样品的核磁共振1H谱中6.9ppm和7.2ppm化学位移处的裂分峰组进行了定量解析处理。在分别对4次、8次和16次扫描测量的各自10套1H谱处理中,拟合曲线与实验曲线之间的相关系数大于0.9986,峰面积比值的最大标准差小于0.05。结果表明模拟退火算法适用于NMR波谱重叠峰的解析。

A analytical method for the improved global optimization of overlapping peaks in NMR spectroscopy based on simulated annealing algorithm was introduced. The splitting peaks at 6.9ppm and 7.2ppm chemical shifts in 1H spectra of the phenol sample were quantitaticely analyzed. For 3 groups of 10 sets of 1H spectra byrespective scanning for 4,8 times and 16 times, the correlation coefficients between the fitting curve and the experimental curve were greater than 0. 9986, and maximum standard deviation of the peak area ratio was less than 0. 05. The results show that the simulated annealing algorithm is applicable to analysis of overlapping peaks in NMR spectra.