Keio Institute: 48 MS

Q1/Q3-pairs: 50-100 analytes in a single experiment.Plasma: 415 MRM type

Logistic regression: Odds Ratio?

David Wishart: Biomarker databasesChemical biomarkers: 2100 Diseases/conditions: 3000Cell-based biomarkers: 700 …

• Public database release: Jan. 2012.

• 为保证重现行，每批样品 <120 个

• 运行次序： 10QC-1 空白 - 标样 -5 样品 -1QC

1.Analytical platform for metabolome analysis of microbial cells using methyl chloroformate derivatization followed by gas chromatography-mass spectrometry.Smart KF, Aggio RB, Van Houtte JR, Villas-Bôas SG.Nat Protoc. 2010 Sep;5(10):1709-29. Epub 2010 Sep 30.

2.Combining genetic diversity, informatics and metabolomics to facilitate annotation of plant gene function.Tohge T, Fernie AR.Nat Protoc. 2010;5(6):1210-27. Epub 2010 Jun 10.

3.High-resolution magic-angle-spinning NMR spectroscopy for metabolic profiling of intact tissues.Beckonert O, Coen M, Keun HC, Wang Y, Ebbels TM, Holmes E, Lindon JC, Nicholson JK.Nat Protoc. 2010;5(6):1019-32. Epub 2010 May 13.

4.Global metabolic profiling procedures for urine using UPLC-MS.Want EJ, Wilson ID, Gika H, Theodoridis G, Plumb RS, Shockcor J, Holmes E, Nicholson JK.Nat Protoc. 2010;5(6):1005-18.

5.NMR-based metabolomic analysis of plants.Kim HK, Choi YH, Verpoorte R.Nat Protoc. 2010;5(3):536-49. Epub 2010 Feb 25.

Nat. Protoc.

6.(13)C-based metabolic flux analysis.Zamboni N, Fendt SM, Rühl M, Sauer U.Nat Protoc. 2009;4(6):878-92. Epub 2009 May 21. 7.Methods for isolation, purification and structural elucidation of bioactive secondary metabolites from marine invertebrates.Ebada SS, Edrada RA, Lin W, Proksch P.Nat Protoc. 2008;3(12):1820-31.

8.Preprocessing, classification modeling and feature selection using flow injection electrospray mass spectrometry metabolite fingerprint data.Enot DP, Lin W, Beckmann M, Parker D, Overy DP, Draper J.Nat Protoc. 2008;3(3):446-70. 9.Untargeted large-scale plant metabolomics using liquid chromatography coupled to mass spectrometry.De Vos RC, Moco S, Lommen A, Keurentjes JJ, Bino RJ, Hall RD.Nat Protoc. 2007;2(4):778-91. 10.MetaNetwork: a computational protocol for the genetic study of metabolic networks.Fu J, Swertz MA, Keurentjes JJ, Jansen RC.Nat Protoc. 2007;2(3):685-94.

11. Web-based inference of biological patterns, functions and pathways from metabolomic data using MetaboAnalystJianguo Xia1 , David S Wishart1, 2, 3 Nature Protocols Volume: 6, Pages: 743–760, 2011

• Golm metabolome database• 1424 measured, 1351 predicted, 3%phenyl• 818 measured, 173 predicted, 35%phenyl• 植物，水稻

植物代谢组学• FISCHER, Bacterial Blight Disease (BLB)• 敏感、非敏感• Canonical pathway?

• #ABS 34• TOXA infliltrated wheat, 4,12,24,48, 72 hrs.• #ABS 35• Drought stress, wheat

Data fusion

• O2PLS-DA• Multi block PCA