Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background.
An adaptive immune algorithm (AIA) was proposed for resolution of the overlapping GC/MS signal with background. By using AIA, the chromatographic profiles corresponding to the independent components (ICs) in the overlapping signal are calculated with the mass spectra extracted by means of independent component analysis (ICA). The number of the ICs in the overlapping signal is determined by the difference between the reconstructed and the original data. Both simulated and experimental data are investigated with the proposed AIA approach. It was found that the mass spectra and chromatographic profiles of the components in an overlapping multicomponent GC/MS signal can be accurately resolved with the existence of background, and the results are better than that by using an interactive self-modeling mixture analysis (SIMPLISMA) method. The AIA approach may be a promising tool for the resolution of overlapping GC/MS signal.
Shao
Xueguang
X
Department of Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China. xshao@ustc.edu.cn
Wang
Guoqing
G
Wang
Sufang
S
Su
Qingde
Q