Data analysis strategies for targeted and untargeted LC-MS metabolomic studies: Overview and workflow

Article ID	Journal	Published Year	Pages	File Type
7688560	TrAC Trends in Analytical Chemistry	2016	89 Pages	PDF

Abstract

This review shows the steps involved in the data analysis workflow for both targeted and untargeted metabolomic studies. Especial attention is focused on the distinct methodologies that have been developed in the last decade for the untargeted case. Furthermore, some powerful and recent alternatives based on the use of chemometric tools will also be discussed. In general terms, this review helps researchers to critically explore the distinct alternatives for LC-MS metabolomic data analysis to better choose the most appropriate for their case study.

Keywords

SRM ICA PLS TPP PLS-DA CWT PARAFAC RANSAC ROI ABF PPP NAC MSE MCR-ALS VIP UHPLC LC-MS TOF Q-TOF PBL HRMS TLD DTW IPA CART QCs LLR MSI PARAFAC2 HMDB ASCA OPLS 1H-NMR LC-QTOF-MS Common components and specific weights analysis QqQ O2PLS XCMS Quadrupole linear ion trap FT-ICR HRMS/MS GSVD VAST PCDA PQN Probabilistic quotient normalization Trilinear decomposition Trans-proteomic pipeline nuclear magnetic resonance GC-MS DNA CE-MS GC-MS/MS m/z N-acetylcysteine PCA Chemometric tools internal standard Capillary electrophoresis-mass spectrometry deoxyribonucleic acid RNA ribonucleic acid Dynamic time warping Continuous wavelet transform Generalized singular value decomposition Independent component analysis partial least squares-discriminant analysis Ingenuity Pathway Analysis Parallel factor analysis Data analysis Principal component analysis NMR Ion trap Random Sample Consensus mass-to-charge Partial least squares KEGG یا Kyoto Encyclopedia of Genes and Genomes Kyoto Encyclopedia of Genes and Genomes Multivariate curve resolution-alternating least squares Fourier transform ion cyclotron resonance Time-of-Flight SIM Classification and regression trees Mass spectrometry high-resolution mass spectrometry Loess peripheral blood lymphocytes Systemic lupus erythematosus SLE Metabolomics pentose phosphate pathway region of interest Selectivity ratio selected reaction monitoring selected ion monitoring Quality Control Sample Target human metabolome database proton nuclear magnetic resonance Orthogonal projections to latent structures Triple quadrupole liquid chromatography Ultra high-performance liquid chromatography liquid chromatography coupled to mass spectrometry HPLC high-performance liquid chromatography gas chromatography tandem mass spectrometry gas chromatography coupled to mass spectrometry Gas chromatography