Extraction of chemical information from complex analytical signals by a non-negative independent component analysis

Abstract

Extraction of chemical information of the components from a complex analytical signal has been a great challenge in chemometrical studies for complex sample analysis. Independent component analysis (ICA) has been widely applied in complex signal separation, including the multicomponent overlapping signals in analytical chemistry. Difficulties, however, still exist in the application of ICA in chemical signal processing because chemical signals of different components are generally correlated and non-negative, instead of independence as hypothesized in ICA. In this study, a non-negative ICA method is proposed by means of a post rotation of the independent components (ICs) and applied to the extraction of the chemical information of the components from the signals of complex samples. Raman spectra of pharmaceutical tablets and gas chromatography-mass spectrometry (GC-MS) data of cigarette smoke are qualitatively analyzed. The results show that the Raman spectrum of the active substance in the pharmaceutical tablets and the mass spectra of the components in the overlapping GC-MS signal can be effectively and accurately extracted by using the proposed method.