NMR-based metabolomics

Tarachiwin, L., Masako, O., and Fukusaki, E. (2008). Quality evaluation and prediction of Citrullus lanatus by 3H NMR-based metabolomics and multivariate analysis. J. Agric. Food Chem. 56, 5827-5835. 

Fig. 2 NMR-based metabolomics can be used to quickly identify changes in the global NMR pattern. In this case, the red peaks between 2.5-0.5 ppm are indicative of metabolic differences that are specific to the disease state. Actual data is not nearly as clear as this schematic. The analysis of typical NMR metabolomics datasets requires the use of multivariate analysis methods, such as principle components analysis (PCA), in order to use the metabolome to classify samples...

Pears MR, Cooper JD, Mitchison HM, Mortishire-Smith RJ, Pearce DA, Griffin JL. High resolntion IH NMR-based metabolomics indicates a nenrotransmitter cycling deficit in cerebral tissne from a monse model of Batten disease. J. Biol. Chem. 2005 280 42508-42514. 

Viant M R, RosenblnmE S,Tjeerdema R S (2003). NMR based metabolomics apower-fnl approach for characterizing the effects of environmental stressors on organism health. Environ. Sci. Technol. 37 4982-4989. 

Serkova NJ, Spratlin JL, Eckhardt SG. NMR-based metabolomics translational application and treatment of cancer. Curr Opin Mol Ther 2007 9 572-585. 

R174 H. C. Keun and T. J. Athersuch, Nuclear Magnetic Resonance (NMR)-Based Metabolomics , in Methods in Molecular Biology (New York, NY, United States), ed. T. M. Metz, Springer, 2011, Vol. 708, Metabolic Profiling - Methods and Protocols, p. 321. 

R376 Y.-S. Hong, NMR-Based Metabolomics in Wine Science , Magn. Reson. Chem., 2011, 49(S1), S13. 

R584 X. Wang, R. Huang, B. Xiao, J. Yang, Y. Liu, Y. Yang and W. Duan, The Methods of Specimen Preparation for NMR-Based Metabolomics Study , Xiandai Yiqi, 2010, 2, 16. 

NMR-based metabolomics has been successfully applied in food science [4]. However, one of the main limitations of this technique is its sensitivity in the study of mixtures, especially when it is compared with the higher MS sensitivity and dynamic range. GC coupled with MS provides efficient and reproducible analysis and has also been used for food metabolomics studies [5]. The major issue, however, is that GC is by its nature limited to the analysis of small volatile molecules and molecules that can be made volatile. 

Verpoorte R, Choi YH, Kim HK (2007) NMR-based metabolomics at work in phytochemistry. Phytochem Rev 6 (Copyright (C) 2012 American Chemical Society (ACS). All Rights Reserved.) 3-14. doi 10.1007/slll01-006-9031-3... 

For metabolomic analysis of blood, both serum and plasma samples are used. With respect to serum samples, details such as clotting time, clotting temperature, and treatment conditions prior to centrifugation need to be considered (Teahan et al. 2006). For collection of plasma samples it is important to consider the anticoagulant to be used and the possibility of unwanted peaks (Scalbert et al. 2009). It should be noted that the choice of anticoagulant will depend on the method employed downstream and the metabolites to be analysed. For NMR-based metabolomics, lithium heparin plasma is most suitable whereas for studying lysophospholipids EDTA plasma is recommended (Seppanen-Laak-so and Oresic 2009). 

Agnolet S, Jaroszewski J, Verpoorte R, Staerk D. H NMR-based metabolomics combined with HPLC—PDA—MS—SPE—NMR for investigation of standardized Ginkgo biloba preparations. Metabolomics 2010 6 292-302. 

Zhang L, Liu XL, You LP, Zhou D, Wang Q, Li F et al (2011) Benzo(a)pyrene-induced metabolic responses in Manila clam Ruditapes philippinarum by proton nuclear magnetic resonance (H-1 NMR) based metabolomics. Environ Toxicol Pharmacol 32 218-225 Zuloaga O, Prieto A, Usobiaga A, Sarkar SK, Chatterjee M, Bhattacharya BD et al (2009) Polycyclic aromatic hydrocarbons in intertidal marine bivalves of Sunderban Mangrove Wetland, India an approach to bioindicator species. Water Air Soil Pollut 201 305-318... 

K. Bingol and R. Bruschweiler, Multidimensional Approaches to NMR-Based Metabolomics, Anal. Chem., 2014, 86, 47. 

A.-H. M. Emwas, R. M. Salek, J. L. Griffin and J. Merzaban, NMR-Based Metabolomics in Human Disease Diagnosis Applications, Limitations, and Recommendations, Metabolomics, 2013, 9, 1048. 

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