熵最小算法解析中药挥发油GC-MS谱中同分异构体的研究

采用以熵最小算法为基本原理的化学计量学方法,结合气相色谱-质谱联用分析法,对玫瑰精油及茉莉花挥发油中的2对同分异构体重叠峰进行重建分析,并分别得到各组分的重建质谱,同时采用NIST数据库相似度检索、质谱碎片信息比对及程序升温指数对分析得到的各组分进行定性分析。通过分析,分别从玫瑰精油和茉莉花挥发油的GC-MS重叠峰中分离得到1对同分异构体。分析结果显示,采用熵最小算法可以成功地对重叠峰中的各组分进行定性分析。该研究为类似同分异构体混合物中各组分的测定提供了参考。

Analysis of Isomers on Volatile Oil GC-MS Mixture Spectra for Traditional Chinese Medicine Using Entropy Minimization Algorithms

In this work,entropy minimization algorithms was used to deal with two GC-MS co-eluted peaks got from rose and Arabian jasmine essential oils,and the pure spectra of components inside co-eluted peaks were obtained.Identification of those reconstructed components was done by NIST library matching,retention index comparison and MS fragments analyses.Two isomers' pure spectra were found from each co-eluted peak from rose essential oil and Arabian jasmine essential oil.The results showed that the unknown isomers were successfully identified from the mixture spectra using the entropy minimization algorithm,and the study is very helpful for analyzing isomers in different mixtures.