title: Chemometric methods in data processing of mass spectrometry-based metabolomics: A review.
abstract: This review focuses on recent and potential advances in chemometric methods in relation to data processing in metabolomics, especially for data generated from mass spectrometric techniques. Metabolomics is gradually being regarded a valuable and promising biotechnology rather than an ambitious advancement. Herein, we outline significant developments in metabolomics, especially in the combination with modern chemical analysis techniques, and dedicated statistical, and chemometric data analytical strategies. Advanced skills in the preprocessing of raw data, identification of metabolites, variable selection, and modeling are illustrated. We believe that insights from these developments will help narrow the gap between the original dataset and current biological knowledge. We also discuss the limitations and perspectives of extracting information from high-throughput datasets.
authors.affiliation: Yunnan Food Safety Research Institute, Kunming University of Science and Technology, Kunming, 650500, China. Electronic address: yilunzhao@kmust.edu.cn.
authors.forename: Lunzhao
authors.initials: L
authors.lastname: Yi
authors.affiliation: Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hong Kong, 999077, China.
authors.forename: Naiping
authors.initials: N
authors.lastname: Dong
authors.affiliation: College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China.
authors.forename: Yonghuan
authors.initials: Y
authors.lastname: Yun
authors.affiliation: College of Animal Science, South China Agricultural University, Guangzhou, 510642, China.
authors.forename: Baichuan
authors.initials: B
authors.lastname: Deng
authors.affiliation: Yunnan Food Safety Research Institute, Kunming University of Science and Technology, Kunming, 650500, China.
authors.forename: Dabing
authors.initials: D
authors.lastname: Ren
authors.affiliation: Xiangya Hospital, Central South University, Changsha, 410008, China.
authors.forename: Shao
authors.initials: S
authors.lastname: Liu
authors.affiliation: College of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China.
authors.forename: Yizeng
authors.initials: Y
authors.lastname: Liang
mesh_terms: D002853:Chromatography, Liquid; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics; D008962:Models, Theoretical
keywords: Biomarker; Chemometrics; Data preprocessing; Identification of metabolites; Metabolomics; Modeling