Resolving overlapping GC-MS signals with a multistep screening chemometric approach for the fast determination of pesticides.
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.
State Key Laboratory of Medicinal Chemical Biology, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin, P.R. China.
Xi
X
Wu
Wensheng
W
Cai
Xueguang
X
Shao
D000465:Algorithms; D008401:Gas Chromatography-Mass Spectrometry; D010575:Pesticides / Q000032:analysis*; D013696:Temperature
D010575:Pesticides
Gas chromatography-mass spectrometry; High-throughput analysis; Independent component analysis; Iterative transformation target factor analysis; Non-negative immune algorithm