MS-based metabolomics

Nordstrom A, O Mai lie G, Qin C, Siuzdak G (2006) Nonlinear data alignment for UPLC-MS and HPLC-MS based metabolomics quantitative analysis of endogenous and exogenous metabolites in human serum. Anal Chem 78 3289-3295... 

Fig. 8 An untargeted LC-MS-based metabolomics approach revealed that KIAA1363, an...

Tsuruoka M, Hara J, HirayamaA, SugimotoM, SogaT, Shankle WRet al (2013) CE-MS-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 34 2865-2872... 

Typical workflow for MS-based metabolomics analysis Steps that should be considered in experimental design... 

Untargeted LC-MS-based metabolomics in practice refers to LC-MS analysis that utilizes high-resolution mass spectrometry and generates large datasets that are subsequently subjected to multivariate statistical analysis to reduce data complexity and dimensionality and reveal salient trends. 

All such developments offer exciting opportunities, but a major obstacle in LC-MS-based metabolomics is the lack of standardization. In contrast to NMR or GC-MS, the application and the development of the field of LC-MS cannot rely on databases due to a number of important issues (1) correlation of LC-MS data or comparison of data obtained in different MS instruments is not possible, (2) adduct formation cannot be controlled, and (3) interlaboratory comparisons of full-scan MS data becomes very difficult. 

Biomarker identification represents a major bottleneck in nontargeted MS-based metabolomics and in particular in LC-MS studies. This happens... 

Wu, H. et al., High-throughput tissue extraction protocol for NMR- and MS-based metabolomics, Anal. Biochem., 372(2), 204, 2008. 

Wiklund, S. et al., Visualization of GC/TOF-MS-based metabolomics data for identification of biochemically interesting compounds using OPLS class models, Anal. Chem., 80(1), 115, 2008. 

Burton, L. et al., Instrumental and experimental effects in LC-MS-based metabolomics, J. Chromatogr. B Analyt. Technol. Biomed. Life Sci., 871(2), 227, 2008. 

Metabolic phenotyping and biomarker identihcahon through FT-ICR MS-based metabolomics studies (D. Ohta, Osaka Prefecture Univ., Japan)... 

Jonsson P, et al. High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses. Anal Chem 2005 77 5635-5642. 

Britz-McKibbin, P. (2011) Capillary electrophoresis-electrospray ionization-mass spectrometry (CE-ESI-MS)-based metabolomics. Methods in Molecular Biology, 708, 229. 

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