Metabolomics 5/2/2014. ‘Omics Family Tree W. M. Claudino, et al., Journal of Clinical Oncology, 2007, 25(19), pp. 2840-2846 5/2/2014.

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Presentation transcript:

Metabolomics 5/2/2014

‘Omics Family Tree W. M. Claudino, et al., Journal of Clinical Oncology, 2007, 25(19), pp /2/2014

Metabolomics mɪˈtabəlɒmɪks/ Noun BIOCHEMISTRY noun: metabolomics 1.The scientific study of the set of metabolites present within an organism, cell, or tissue. The Oxford Dictionary 5/2/2014

How are metabolites influenced? W. M. Claudino, et al., Journal of Clinical Oncology, 2007, 25(19), pp /2/2014

Instrumental Analysis Gas Chromatography Mass Spectrometry (GC-MS) High Performance Liquid Chromatography (HPLC) Nanostructure Initiator Mass Spectrometry (NIMS) Secondary Ion Mass Spectrometry (SIMS) Nuclear Magnetic Resonance (NMR) 5/2/2014

Image : 5/2/2014

Metabolic Fingerprinting Generally a no a priori approach Diagnostic based upon correlation of metabolites Qualitative analysis 5/2/2014

Metabolic Fingerprinting H. Wang, et al., Molecular Cancer, 2013, 12(121). DOI: / MHz representative 1 H NMR spectra of tissue samples. A normal control B stage I of rectal cancer C stage II of rectal cancer D stage III of rectal cancer E stage IV of rectal cancer. 5/2/2014

Principal Component Analysis Principal Component Analysis (PCA) scores plot showing discriminate metabolites from cancer tissues, versus normal controls H. Wang, et al., Molecular Cancer, 2013, 12(121). DOI: / /2/2014

Orthogonal Projections to Latent Structures What in X is related to Y – Predictive What in X is not related to Y – Orthogonal (J. Trygg 2010) H. Wang, et al., Molecular Cancer, 2013, 12(121). DOI: / Image: Positive region – Cancerous tissues Negative region – Normal tissues 5/2/2014

Statistical Validation of Multivariate Models H. Wang, et al., Molecular Cancer, 2013, 12(121). DOI: / R 2 = Explained Variance Q 2 = Predictable ability of the model 5/2/2014

Metabolite Screening and Targeted Analysis Requires some prior knowledge Identification of metabolites Quantitative approach 5/2/2014

1.Human Metabolome Database ( 2.Pubchem ( 3.Metabolights ( 4.Kegg ( 5.Metlin ( 6.Massbank ( Metabolite Screening and Targeted Analysis 5/2/2014

Mestrelab : Mnova Predicts NMR spectra of compounds 5/2/2014

Example /full Fetal Bovine Serum (FBS) - 1 H NMR spectrum acquired on 300MHz Oxford Instrument – 04/02/2014 5/2/2014

Recommended Reading 1.D. I. Broadhurst and D. B. Kell, Metabolomics, 2007, 2(4), pp DOI: z 2.R. Goodacre, et al., Trends in Biotechnol., 2004, 22(5), pp R. Zenobi, Science, 2013, 342, pp DOI: /science N. V. Reo, Drug Chem. Toxicol., 2002, 25(4), pp W. M. Claudino, et al., Journal of Clinical Oncology, 2007, 25(19), pp H. Wang, et al., Molecular Cancer, 2013, 12(121). 7.D. L. Massart et al., Chemometrics : A Textbook, Elsevier, New York, J. Trygg and S. Wold, J. Chemom., 2002, 16(3), pp /2/2014