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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (14): 1377-1380. 上一篇    下一篇

研究论文

气相色谱/离子阱质谱中组分图谱提取的主成分分析方法

苏越1, 廖远熹2, 郭寅龙*,2   

  1. (1上海中医药大学中医复杂系统研究中心 上海 201203)
    (2中国科学院上海有机化学研究所上海质谱中心 上海 200032)
  • 投稿日期:2006-05-17 修回日期:2007-03-09 发布日期:2007-07-28
  • 通讯作者: 郭寅龙

Extraction of Individual Component Spectra in Gas Chromatograph Coupled with Ion Trap Mass Spectrometer by Principle Component Analysis

SU Yue1; LIAO Yuan-Xi2; GUO Yin-Long*,2   

  1. (1 Research Center for Traditional Chinese Medicine Complexity System, Shanghai University of Traditional Chinese Medicine, Shanghai 201203)
    (2 Shanghai Mass Spectrometry Center, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032)
  • Received:2006-05-17 Revised:2007-03-09 Published:2007-07-28
  • Contact: GUO Yin-Long

PDF

891

被引次数

21 | 6

由于离子阱质谱中容易发生分子-离子反应, 致使质谱图发生改变, 影响与主要由四极质谱建立的参照图谱的匹配效果. 本文采用主成分分析方法对气相色谱/离子阱质谱中组成色谱峰的所有全扫描质谱进行提取, 提取后的质谱图能够有效克服分子-离子反应和基线干扰的影响, 应用不同的匹配算法均能很好地和参照图谱匹配, 和传统方法相比匹配度显著提高, 对目标化合物定性准确.

关键词: 主成分分析, 质谱提取, 离子阱质谱

The ion/molecular reaction in ion trap mass spectrometer can induce the change of mass spectra, so using the mass spectra to match quadrupole mass spectral reference library can not give satisfactory results. A method was presented for extrating individual component spectra from full-scanning GC/ion trap MS data using principal component analysis. Mass spectra extracted by the method is immune to effects of ion/ molecular reaction and base noise. Compared to traditional method, the method is superior to match NIST 02 reference MS library by different matching methods.

Key words: principle component analysis, extraction of mass spectra, ion trap mass spectrometer