A chemometric method to identify selective ion for resolution of overlapping gas chromatography-mass spectrometry signal

作者：Mei Zhen; Du GuoRong; Cai WenSheng; Shao XueGuang^*

来源：Science China Chemistry, 2013, 56(5): 656-663.

DOI：10.1007/s11426-012-4773-9

• gas chromatography-mass spectrometry
• selective ion detection
• immune algorithm
• chemometrics
• resolution of overlapping peak

A chemometric method to determine selective ion by using non-negative immune algorithm (NNIA) was proposed. In the method, the mutual projections of the chromatographic profiles at different m/z channel are calculated using NNIA. Suppose a GC-MS data with m retention time points and n mass channels, the projections of the GC-MS data onto a chromatographic profile at a mass channel will form a mass spectrum of 1xn vector. If the chromatographic profile at a selective mass channel is used, the extracted mass spectrum will be a correct one. Therefore, by comparing the extracted mass spectrum with a reference spectrum, the selective ion can be identified, and the corresponding chromatographic profile can be obtained at the same time. GC-MS data of 40-pesticide mixture was investigated by the method. The results show that both the mass spectral and the chromatographic information of the interested components can be extracted from the overlapping signals, except for the special cases of isomeric components with very similar mass spectra.

• 出版日期2013-5
• 单位南开大学