色谱 ›› 2017, Vol. 35 ›› Issue (1): 8-13.DOI: 10.3724/SP.J.1123.2016.06046

• 研究论文 • 上一篇    下一篇

基于高通量解析算法的复杂样品重叠气相色谱-质谱信号的快速分析

李跑1,2, 蔡文生1, 邵学广1,3   

  1. 1. 南开大学化学学院, 天津 300071;
    2. 湖南农业大学食品科学技术学院, 湖南 长沙 410128;
    3. 喀什大学化学与环境科学学院, 新疆 喀什 844006
  • 收稿日期:2016-06-28 出版日期:2017-01-08 发布日期:2013-05-06
  • 通讯作者: 邵学广,Tel:(022)23503430,E-mail:xshao@nankai.edu.cn.
  • 基金资助:

    国家自然科学基金项目(21175074,21475068).

Rapid analysis of complex samples using overlapping gas chromatography-mass spectrometry signals based on high-throughput approach

LI Pao1,2, CAI Wensheng1, SHAO Xueguang1,3   

  1. 1. College of Chemistry, Nankai University, Tianjin 300071, China;
    2. College of Food Science and Technology, Hunan Agricultural University, Changsha 410128, China;
    3. College of Chemistry and Environmental Science, Kashgar University, Kashgar 844006, China
  • Received:2016-06-28 Online:2017-01-08 Published:2013-05-06
  • Supported by:

    National Natural Science Foundation of China (Nos. 21175074, 21475068).

摘要:

化学计量学算法为重叠气相色谱-质谱(GC-MS)信号的解析提供了有效手段,但其在计算过程中一般需要将数据进行分段处理,然后只对信号的某些区间进行解析,难以实现真正意义上的高通量分析。该文结合移动窗口目标转换因子分析(MWTTFA)和非负免疫算法(NNIA),建立了一种高通量解析方法。首先,根据所有可能存在的目标组分的标准质谱信息,利用MWTTFA检验复杂信号中存在的组分,并确定目标组分的质谱信息和洗脱时间区域。以得到的质谱信息作为后续计算的输入值,利用NNIA解析得到相应的色谱信息。采用快速升温程序对17种和42种农药混合标准样品的GC-MS信号进行分析,利用所建立的方法可在10 min内得到全部组分的色谱和质谱信息。

关键词: 非负免疫算法, 农药混合标准品, 气相色谱-质谱, 移动窗口目标转换因子分析, 重叠峰解析

Abstract:

Chemometric methods have been proved to be a powerful tool for the resolution of overlapping signals. However, a short elution region containing the signals of the target components must be determined prior to the calculation. It is difficult to achieve the high-throughput analysis for the gas chromatography-mass spectrometry (GC-MS) signals with long elution time. An approach based on moving window target transformation factor analysis (MWTTFA) and non-negative immune algorithm (NNIA) was developed for the resolution of multicomponent overlapping GC-MS signals. In the method, a rapid temperature program was used to make the analytes within a short retention time period, and then the chromatographic and mass spectral information of the components in the overlapping signals was calculated with the developed algorithm. In the calculation, MWTTFA was employed for testing the existence of a specific analyte in the signals, and the chromatographic information was extracted by NNIA. A mixture of 17 and 42 pesticide standard solutions were tested in full-scan mode within 10 min. The results showed that both the chromatographic and the mass spectra information of the components was extracted from the overlapping signals.

Key words: gas chromatography-mass spectrometry (GC-MS), moving window target transformation factor analysis (MWTTFA), non-negative immune algorithm (NNIA), pesticide mixed standard samples, resolution of overlapping peaks

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