Band target entropy minimization for retrieving the information of individual components from overlapping chromatographic data.
Band target entropy minimization (BTEM) is a self-modeling curve resolution (SMCR) approach relying on non-negative criterion and minimization of Shannon entropy. In this study, BTEM algorithm was applied to retrieving the information of individual components from overlapping gas chromatography-mass spectrometry (GC-MS) data. The algorithm starts with dividing the whole data into bands along the retention time. In each band, singular value decomposition (SVD) is used to decompose the data into scores and loadings. Because the pure chromatographic signal possesses the lowest Shannon entropy, the chromatographic signal of each component can be constructed by optimizing the combination of the loadings with minimal Shannon entropy under non-negative criterion. To show the efficiency of the algorithm, a simulated four-component overlapping GC-MS data and an experimental GC-MS data of 18 organophosphorus pesticide mixture are investigated. The results show that both the chromatographic profiles and mass spectra of the components can be successfully extracted from the overlapping signals.
Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China.
Zhenzhen
Z
Xia
Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China.
Yan
Y
Liu
Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China.
Wensheng
W
Cai
Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China. Electronic address: xshao@nankai.edu.cn.
Xueguang
X
Shao
D000465:Algorithms; D019277:Entropy; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D009943:Organophosphorus Compounds / Q000032:analysis; D010575:Pesticides / Q000032:analysis
D009943:Organophosphorus Compounds; D010575:Pesticides
Band target entropy minimization; Curve resolution; Gas chromatography–mass spectrometry; Overlapping signal; Singular value decomposition