文档介绍：Introduction of metabonomics/metabolomics Introduction of metabonomics/metabolomics 2009-06-26 The flow of the “ omics ” sciences: genomics, proteomics, and metabolomics Spratlin . , et al . Clin Cancer Res , 2009 January 15, 15(2):431-440 What ’ s in a name? Metabolome “… refers to plete set of small-molecule metabolites (such as metabolic intermediates, hormones and other signalling molecules, and secondary metabolites) to be found within a biological sample, such as a anism …” Oliver et al., 1998 代谢组“是指基因组的所有下游产物也即最终产物的组合,这些产物是一些参与生物新陈代谢、维持生物体正常功能和生长发育的小分子化合物,主要是相对分子量小于 1000Da 的内源性小分子”许国旺著. 代谢组学-方法与应用, 科学出版社, 2008 年第一版:第一章,P1-10 Metabo n omics “… measurement of the dynamic multiparametric metabolic response of living systems to pathophysiological stimuli or ic modification …” Nicholson et al., 1999 Metabo l omics “...plete set of metabolites/low-molecular- weight intermediates, which are context dependent, varying according to the physiology, developmental or pathological state of the cell, tissue, organ anism …” Oliver 2002 代谢组学“是通过考察生物体系(细胞、组织或生物体)受到刺激或扰动后(如将某个特定的基因变异或者环境变化后),其代谢产物的变化或其随时间的变化,来研究生物体系的一门科学”许国旺 2008 What ’ s in a name? A nalytical plat-forms : (1) Nuclear ic resonance (NMR); (2) Gas Chromatography – Mass Spectrometry ( GC-MS ); (3) Liquid Chromatography-Mass Spectrometry ( LC-MS ); etc. GC-MS LC-MS Metadata obtain Tao ., et al . Anal Bioanal Chem ., 2008, 391:2881-2889 Total ion chromatogram Data obtain (1) Filtering and peak detection 滤噪、峰检测 (2) Deconvolution 重叠峰解析(3) Peak alignment 峰对齐、匹配(4) Normalization 归一化 Data analysis and interpretation (5) 非监督的模式识别方法: 利用获取的样本信息,对样本进行归类,并采用相应的可视化技术直观的表达出来,不需要有关样品分类的任何背景信息。该方法将得到的分类信息和这些样本的原始信息(如疾病的种) 进行比较,建立代谢产物与这些原始信息的联系,筛选与原始信息相关的标志物,进而考察其中的代谢途径。常用的非监督学习方法如主成分分析(ponents analysis) ,系统聚类分析…主成分分析的基本思想: 对变量 X进行线性变换,形成新的综合变量 PC;根据实际需要选择 2-3 个PC进行分析,以达到降维和简化问题的作用(多元二元/三元) PC1=a 11X 1 +a 21X 2 + …+a p1X p PC2=a 12X 1 +a 22X 2 + …+a p2X p 许国旺等著. 代谢组学-方法与应用,