A comprehensive automatic data analysis strategy for gas chromatography-mass spectrometry based untargeted metabolomics

• Published in: Journal of Chromatography A Vol. 1616; p. 460787
• Main Authors: Zhang, Yu-Ying, Zhang, Qian, Zhang, Yue-Ming, Wang, Wei-Wei, Zhang, Li, Yu, Yong-Jie, Bai, Chang-Cai, Guo, Ji-Zhao, Fu, Hai-Yan, She, Yuanbin
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 12.04.2020
• Subjects: algorithms; Automatic data analysis; Chemometrics; gas chromatography-mass spectrometry; GC-MS; MCR-ALS; metabolomics; statistical analysis; Untargeted metabolomics; GC-MS; Automatic data analysis; MCR-ALS; Chemometrics; Untargeted metabolomics

•We propose a comprehensive data analysis workflow for GC-MS-based metabolomics.•An automatic TIC peak detection and resolution methodology is proposed.•A new time-shift correction and component registration algorithm is developed.•A MATLAB GUI is developed based on the developed strategy for users....