Chemometrics advances on the challenges of the gas chromatography–mass spectrometry metabolomics data: a review

摘要: Metabolomics refers to the comprehensive and quantitative analysis of biological small molecules aims gather as much metabolic information possible from a system. Accurate quantification all metabolites in complex samples is challenging issue requires mathematical methods analyze very big data. Chemometrics have become crucial dedicated tools for extracting valuable Additionally, gas chromatography–mass spectrometry (GC–MS) key tool with great potential many analytical fields has been demonstrated be capable facing important challenges related metabolomics research. This review presents an overview major advances data pre-processing methods, metabolite identification statistical analyzing collected using GC–MS tool. Moreover, current study provides new insights into chemometrics such baseline correction, noise reduction, alignment, multivariate curve resolution, identification, multi-way calibration, unsupervised supervised pattern recognition techniques address problems. For sake clarity, each these topics will discussed different examples literature.