NMR metabolomics

Soumita Ghosh is a postdoctoral researcher in the Diabetes section in National Institute on Aging, Baltimore. She is involved in developing targeted proteomics technique for cannabinoid proteins. During her PhD., she worked in field of NMR metabolomics of murine cerebral malaria. She obtained her doctoral degree from Tata Institute of Fundamental Research in 2013. She obtained her MSc from IIT Kharagpur in 2008 and BSc from Calcutta university in 2006. 

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...

Viant, M. R. Improved methods for the acquisition and interpretation of NMR metabolomic data. Biochem. Biophys. Res. Commun. 310, 943-948, 2003. 

Weljie, A. M., Newton, J., Mercier, P., Carlson, E., and Slupsky, C. M. Targeted profiling Quantitative analysis of XH NMR metabolomics data. Anal. Chem. 78, 4430-4442, 2006. 

Choi YH, Kim HK, Linhorst HJ, Hollander JG, Lefeber AW, Erkelens C, NuziUard JM, Verpoorte R NMR metabolomics to revisit the tobacco mosaic virus infection in Nicotiana tabacum 58. leaves. J. Nat. Prod. 2006 69 742-748. 

Viant MR, Pincetich CA, Hinton DE, Tjeerdema RS. Toxic actions of dinoseb in medaka (Oryzias latipes) embryos as determined by in vivo 31P NMR, HPLC-UV and IH NMR metabolomics. Aquat. Toxicol. 2006 76 329-342. 

Although the vast majority of NMR metabolomics experiments are carried out in the liquid state, the analysis of intact tissue is made possible by solid-state NMR. This technique offers the obvious advantage of simple sample preparation and removes bias associated with differential solubility of metabolites. Magic angle... 

NMR metabolomics has also been applied to investigate potential MOA. Plant researchers from BASF generated more than 400 1H NMR spectra from plants treated with different herbicides. Statistical analysis of the NMR spectra accurately clustered the extracts based on the metabolic action of the herbicides.41 NMR metabolomics may therefore offer the natural product researcher new ways to investigate MOA for compounds where activity is demonstrated but MOA is undetermined. 

NMR metabolomics increasingly makes use of natural product structure elucidation techniques such as 2D NMR, particularly for plant-based studies. In both natural products research and metabolomics, strategies such as quantitative NMR and low-volume NMR are employed, while the use of hyphenated NMR techniques is also expanding. These techniques have been applied in numerous studies examples are given in Table 1 (see also Volume 9). 

Powers R (2009) NMR metabolomics and drag discovery. Magn Reson Chem 47(S1) S2-S11... 

K. Bingol, F. Zhang, L. Bruschweder-Li, R. Bmschweiler, TOCCATA a customized carbon total correlation spectroscopy NMR metabolomics database. Anal. Chem. 84 (2012) 9395. 

Mannina, L., Sobolev, A. R, and Capitani, D. 2012. Applications of NMR metabolomics to the study of foodstuffs Truffle, kiwifruit, lettuce, and sea bass. Electrophoresis 33 2290-2313. 

Leiss KA, Choi YH, Abdel-Farid IB, Verpoorte R, Klinkhamer PGL (2009) NMR metabolomics of thrips Frankliniella occidentalis) resistance in Senecio hybrids. J Chem Ecol 35 219-229... 

Evaluation of metabolite extraction strategies from tissue samples using NMR metabolomics. Metabolomics 3 55 7... 

A. Chalkias, V. Fanos, A. Noto, M. Castren, A. Gulati, H. Svavarsdottir, N. lacovidou and T. Xanthos, NMR-Metabolomics Can They be a Useful Tool in Our Understanding of Cardiac Arrest , Resuscitation, 2014, 85, 595. 

M. S. A. Palmnas and H. J. Vogel, The Future of NMR Metabolomics in Cancer Therapy Towards Personalizing Treatment and Developing Targeted Drugs , Metabolites, 2013, 3, 373. 

Table 2 Biomedical investigations related to changes of lipid composition and metabolism in pathological states I comparison to norm, performed with the aid of NMR metabolomic platforms, MRI and MRS.

Weljie AM, Newton J, Mercier P, Carlson E, Slupsky CM. Targeted profiling quantitative analysis of NMR metabolomics data. Anal Chem 2006 78 4430-42. 

Graham SF, Ruiz-Aracama A, Lommen A, Canonizzo FT, Biolatti B, EUiott CT, et al. Use of NMR metabolomic plasma profiling methodologies to identify iUicit growth-promoting administrations. Anal Bioanal Chem 2012 403 573-82. 

In the following, we discuss the rationale of applying interval chemometrics to NMR metabolomic data with focus on the following five spectral arguments that all points towards the use of these methods ... 

Lopez-Rituerto E, Savorani E, Avenoza A, Busto JH, Praegrina JM, Engelsen SB. Investigations of La Rioja Terroir for wine productitm using H-1 NMR metabolomics. J Agric Food... 

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