摘要
熵最小算法是一种化学计量学算法,它根据实验数据本身就可以从混合谱中重建出纯谱。本研究采用熵最小算法对玫瑰精油GC/MS图谱中的2个共流出峰进行分析,从这些共流出峰中重建出8个纯谱和它们的总离子流浓度,并通过NIST数据库比对定性了其中4个组分。熵最小算法能够快速分析共流出峰中的组分,提高天然产物的分析效率,可应用于天然产物、中药、食品等体系的快速分析。
Entropy minimization algorithm （EM） is a chemometrics method, which reconstructs pure spectra out from mixture spectra based on experimental data only, and no prior information needed. A rose essential oil was analyzed by GC/MS, two co-eluted mixture spectra were analyzed by EM, and unknown pure spectra were estimated and identified. The result shows that 8 pure spectra and their TIC concentration are estimated, and 4 of these pure spectra are identified by NIST library match in these two co-eluted peaks. EM algorithm can analyze unknown components inside co-eluted peaks quickly, enhance the efficiency of nature product analyses, which is applicable in quick analyses of nature product, traditional Chinese medicine and food etc.
出处
《质谱学报》
EI
CAS
CSCD
北大核心
2015年第5期448-453,共6页
Journal of Chinese Mass Spectrometry Society
基金
广西科学研究与技术开发计划项目(桂科合1298014-15)资助
关键词
气相色谱-质谱法(GC/MS)
熵最小算法
重建纯谱
定性分析
gas chromatography-mass spectrometry （GC/MS）
entropy minimization
spectral reconstruction
qualitative analysis
