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Resolving overlapping GC–MS signals with a multistep screening chemometric approach for the fast determination of pesticides
Author(s) -
Wu Xi,
Cai Wensheng,
Shao Xueguang
Publication year - 2014
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201301268
Subject(s) - chromatography , chemistry , mass spectrometry , mass spectrum , principal component analysis , analytical chemistry (journal) , gas chromatography–mass spectrometry , signal (programming language) , spectral line , chemometrics , transformation (genetics) , pesticide , biological system , artificial intelligence , computer science , biochemistry , physics , astronomy , biology , gene , programming language , agronomy
For the rapid analysis of multicomponent mixtures using GC–MS, a chemometric multistep screening approach was proposed to extract the signals of the components from the overlapping signals measured with a very fast temperature program. At first, independent component analysis was used to find all the possible mass spectra from the overlapping signal in the moving windows along the retention time, and iterative target transformation factor analysis was employed to validate the existence of the extracted spectra from each window. Then, identical signals in the validated spectra were excluded using match ratio as a criterion. Finally, the chromatographic profiles for each spectrum were calculated using non‐negative immune algorithm, and the spectra with a reasonable profile were taken as the identified components. A mixture of 53 pesticides was analyzed with a very fast temperature program of 7 min. A total of 48 pesticides and 16 interferences were identified from the overlapping GC–MS signal.