化学计量学方法来识别选择性离子重叠气相色谱 - 质谱信号的分辨率研讨.pptVIP

A chemometric method to identify selective ion for resolution ofoverlapping gas chromatography-mass spectrometry signal (SCIENCE CHINA CHEMISTRY) (May 2013 Vol.56 No.5: 656–663) 姓名： 李 琴 学号：212103019 Abstract 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 1×n 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. 目录 1 2 3 4 Introduction Calculation Experimental Results and discussion 5 Conclusions 1. Introduction In this work, NNIA was adopted for the determination of selective ion in a GC-MS data matrix. In the approach, the mutual projection of the chromatographic profiles in an m×n GC-MS data matrix is calculated by using NNIA, thus, n extracted mass spectra can be obtained. Among those, the spectrum obtained by the chromatographic profile of the selective ion will be the correct one. Therefore, if a reference mass spectrum is provided for analyzing component,the selective ion can be identified by comparing the extracted mass spectra and the reference one. With the selective ion and the corresponding chromatographic