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非靶向代谢组

非靶向代谢组学是将生物体所有内源性代谢物作为研究目标(广筛),重点在于比较实验组和对照组,发现寻找其种具有显著变化的代谢物质(差异代谢物),并构建代谢通路以解释代谢物于该生命体的关联

 实验方法

实验方法,流程,数据分析

 结果展示

图1,正离子,全谱,色谱图,总谱,总离子

正离子模式下总离子流图(TIC)

图2,负离子,全谱,色谱图,总谱,总离子

负离子模式下总离子流图(TIC)

Annotation RI mz rt rtmins KEGG B10 B11
Pyruvic acid 1052.7 174.0932035 425.617 7.093616667 C00022 0.3565036 0.056507411
Lactic acid 1064.7 117.0999985 436.85 7.280833333 C00186 4.747036327 3.344078952
Glycolic acid 1078.8 177.1000061 449.6945 7.494908333 C00160 1.326885339 0.527382498
Alanine 1107.6 116.1432731 476.326 7.938766667 C00041 3.028170541 3.084627979
Oxalic acid 1136 190.1000061 502.318 8.371966667 C00209 0.194537206 0.091481498
Heptanoic acid 1177.8 144.1581335 539.863 8.997716667 C17714 0.115500201 0.128741438
2-Aminobutyric acid 1178.3 130.1487871 540.51 9.0085 C02356 0.364989578 0.079262412
Methylmalonic acid 1203 247.0898469 562.6535 9.377558333 C02170 0.035611705 0.005913077
Valine 1223.2 144.1828377 579.983 9.666383333 C00183 1.50831138 0.379191532
4-Hydroxybutanoic acid 1239.1 117.0711577 593.143 9.885716667 C01770 0.146412544 0.086628849
Urea 1246.4 189.1000061 599.877 9.99795 C00086 0.07279439 0.009963712
Benzoic acid 1252.1 179.0967188 604.696 10.07826667 C00180 0.757627476 1.088216438
1,3-Di-Tert-Butylbenzene 1261.3 175.1661048 612.737 10.21228333 NA 0.934027453 0.03662111
Ethanolamine 1275.3 174.1877773 624.2735 10.40455833 C00189 6.510647873 1.843890014
Leucine 1279.6 158.1784614 628.416 10.4736 C00123 0.941304245 0.363700099
Glycerol 1283.5 205.1000061 632.9085 10.548475 C00116 18.67529482 22.50317805
Phosphoric acid 1284 299.1000061 633.189 10.55315 C00009 536.4761026 661.2377331
Proline 1306.1 142.1501043 650.863 10.84771667 C00148 0.322801402 0.080096555
Glycine 1316.6 174.1862447 658.924 10.98206667 C00037 16.92097907 17.66554668
Succinic acid 1316.9 247.1574299 659.2495 10.98749167 C00042 0.723656144 0.531405997
Glyceric acid 1341 292.1895564 678.819 11.31365 C00258 0.793085658 0.10722067
Uracil 1347.4 241.1000061 683.955 11.39925 C00106 0.740366515 0.203055317
Fumaric acid 1349.6 245.1000061 685.522 11.42536667 C00122 0.490779555 0.201807865
Nonanoic acid 1362.1 215.1775755 695.503 11.59171667 C01601 0.071946663 0.060307398
Serine 1370.9 204.1952103 702.576 11.7096 C00065 4.056129365 3.551741534

正模式下样品中代谢物鉴定结果

图3,代谢物,分类,总物质

代谢物分类图

图4,PCA,分析,

PCA得分图

图5,热图,差异,代谢物,分析

差异代谢物热图

图6,代谢通路,影响因子,分析

代谢通路影响因子图

 参考文献

1 植物代谢组学的典型,研究以质谱为基础,进行了一些了的整合分析。Bais P., et al. 2012. Plantmetabolomics.org: mass spectrometry-based Arabidopsis metabolomics- database and tools update. Nucleic Acids Res. 2012 Jan;40(Database issue):D1216-20. doi: 10.1093/nar/gkr969. Epub 2011 Nov 10.

2 非靶向代谢组学的实际案例,文章使用气相色谱/质谱代谢组学平台。Tsugawa H., et al. 2011. Practical non-targeted gas chromatography/mass spectrometry- based metabolomics platform for metabolic phenotype analysis. J Biosci Bioeng. 2011 Sep;112(3):292-8. doi: 10.1016/j.jbiosc.2011.05.001. Epub 2011 Jun 8.