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
结果展示
正离子模式下总离子流图(TIC)
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
代谢物分类图
PCA得分图
差异代谢物热图
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.