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

发布时间：2019-08-14 11:55

【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。
[Abstract]:Chemometrics algorithm provides an effective means for the analysis of overlapping gas chromatography-mass spectrometry (GC-MS) signals, but in the process of calculation, it is generally necessary to segment the data, and then only some intervals of the signal are analyzed, so it is difficult to realize the real high-throughput analysis. In this paper, a high throughput analysis method is established based on moving window target conversion factor analysis (MWTTFA) and non-negative immune algorithm (NNIA),. Firstly, according to the standard mass spectrometry information of all possible target components, the components existing in complex signals are tested by MWTTFA, and the mass spectrometry information and eluting time region of the target components are determined. The obtained mass spectrometry information is used as the input value of the subsequent calculation, and the corresponding chromatographic information is obtained by NNIA analysis. The GC-MS signals of 17 and 42 pesticide mixed standard samples were analyzed by rapid heating program. The chromatographic and mass spectrometry information of all components could be obtained within 10 min by using the established method.
【作者单位】：南开大学化学学院;湖南农业大学食品科学技术学院;喀什大学化学与环境科学学院;
【基金】：国家自然科学基金项目(21175074,21475068)~~
【分类号】：TQ450.7;O657.63

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