Citation: KONG Hongwei, DAI Weidong, XU Guowang. Advances of metabolite identification in liquid chromatography-mass spectrometry based metabolomics[J]. Chinese Journal of Chromatography, ;2014, 32(10): 1052-1057. doi: 10.3724/SP.J.1123.2014.05017 shu

Advances of metabolite identification in liquid chromatography-mass spectrometry based metabolomics

1.
Key Laboratory of Separation Science for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Corresponding author: XU Guowang,
Received Date: 19 May 2014

Fund Project: 科技部国际科技合作项目(2009DFA41250) (2009DFA41250)国家自然科学基金重点项目(21435006). (21435006)

Liquid chromatography-mass spectrometry (LC-MS) based metabolomics has become an important approach in life science research due to its powerful separation and high sensitivity detection. However, because of the lack of an effective mass spectra library for metabolite identification, a vast amount of detected metabolites are unable to be identified. The improvement of the metabolite coverage and the discovery of biomarkers are harmed, leading to the severe loss of chemical and biological information. The metabolite identification has become a major bottleneck in metabolomics studies. This review describes recent advances of metabolite identification based on atmospheric pressure ionization (API)-MS data. In particular, it focuses on the advances in mass spectrometer instruments, assignment of elemental compositions, database and spectral search, computer-aided spectral interpretation, etc.
- metabolomics,
- liquid chromatography-mass spectrometry (LC-MS),
- atmospheric pressure ionization mass spectrometry (API-MS),
- identification,
- review
1. [1]
  [1] Nicholson J K, Lindon J C. Nature, 2008, 455: 1054
2. [2]
  [2] Xu G W, et al. Metabolomics: Methods and Applications. Beijing: Science Press (许国旺, 等. 代谢组学: 方法和应用. 北京: 科学出版社), 2008
3. [3]
  [3] He H B, Shi X Z, Chen J, et al. Chinese Journal of Chromatography (和红兵, 石先哲, 陈静, 等. 色谱), 2012, 30(3): 245
4. [4]
  [4] Wang J, Yuan Z M, Kong H W, et al. Chinese Journal of Chromatography (王静, 袁子民, 孔宏伟, 等. 色谱), 2012, 30(1): 8
5. [5]
  [5] Wishart D S. Bioanalysis, 2011, 3(15): 1769
6. [6]
  [6] Hufsky F, Scheubert K, Bcker S. TrAC-Trend Anal Chem, 2014, 53: 41
7. [7]
  [7] Werner E, Heilier J F, Ducruix C, et al. J Chromatogr B, 2008, 871: 143
8. [8]
  [8] Neumann S, Bocker S. Anal Bioanal Chem, 2010, 398: 2779
9. [9]
  [9] Sumner L W, Amberg A, Barrett D, et al. Metabolomics, 2007, 3(3): 211
10. [10]
  [10] Kind T, Scholz M, Fiehn O. PLoS One, 2009, 4(5): E5440
11. [11]
  [11] Hall R, Beale M, Fiehn O, et al. Plant Cell, 2002, 14(7): 1437
12. [12]
  [12] Wishart D S, Knox C, Guo A C, et al. Nucleic Acids Res, 2009, 37: D603
13. [13]
  [13] Chen J, Zhao X, Fritsche J, et al. Anal Chem, 2008, 80: 1280
14. [14]
  [14] Blom K R. Anal Chem, 2001, 73: 715
15. [15]
  [15] Gu M, Wang Y, Zhao X G, et al. Rapid Commun Mass Spectrom, 2006, 20: 764
16. [16]
  [16] Matsuda F, Hirai M Y, Sasaki E, et al. Plant Physiol, 2010, 152(2): 566
17. [17]
  [17] Plumb R S, Johnson K A, Rainville P, et al. Rapid Commun Mass Spectrom, 2006, 20(13): 1989
18. [18]
  [18] Ipsen A, Want E J, Lindon J C, et al. Anal Chem, 2010, 82: 1766
19. [19]
  [19] Wang Y D, Gu M. Anal Chem, 2010, 82: 7055
20. [20]
  [20] Kind T, Fiehn O. BMC Bioinformatics, 2006, 7: 234
21. [21]
  [21] Kind T, Fiehn O. BMC Bioinformatics, 2007, 8: 105
22. [22]
  [22] Böcker S, Letzel M C, Lipták Z, et al. Bioinformatics, 2009, 25: 218
23. [23]
  [23] Pluskal T, Uehara T, Yanagida M. Anal Chem, 2012, 84: 4396
24. [24]
  [24] Giavalisco P, Köhl K, Hummel J, et al. Anal Chem, 2009, 81: 6546
25. [25]
  [25] Kerber A, Laue R, Meringer M, et al. Adv Mass Spectrom, 2001, 15: 939
26. [26]
  [26] Smith C A, Maille G O, Want E J, et al. Ther Drug Monit, 2005, 27: 747
27. [27]
  [27] Gomez-Romero M, Segura-Carretero A, Fernandez-Gutierrez A. Phytochemistry, 2010, 71: 1848
28. [28]
  [28] Vallverdu-Queralt A, Jauregui O, Medina-Remon A, et al. Rapid Commun Mass Spectrom, 2010, 24: 2986
29. [29]
  [29] Ferreres F, Taveira M, Pereira D M, et al. J Agric Food Chem, 2010, 58: 2854
30. [30]
  [30] van der Hooft J J J, Vervoort J, Bino R J, et al. Anal Chem, 2011, 83: 409
31. [31]
  [31] van der Hooft J J J, Vervoort J, Bino R J, et al. Metabolomics, 2012, 8: 691
32. [32]
  [32] Rojas-Cherto M, Peironcely J E, Kasper P T, et al. Anal Chem, 2012, 84: 5524
33. [33]
  [33] Chemically Intelligent Small Molecule Structural Elucidation Software for Mass.[2014-08-20]. http://www.thermoscientific.com/content/dam/tfs/ATG/CMD/CMD%20Documents/Catalogs%20&%20Brochures/Mass%20Spectrometry/MS%20Software/BR63357_MassFrontier7_4-11S_L.pdf
34. [34]
  [34] ACD/MS Fragmenter: Software for the Prediction of Mass Spectral Fragmentation.[2014-08-20]. http://www.acdlabs.com/products/adh/ms/ms_frag/
35. [35]
  [35] Alex A, Harvey S, Parsons T, et al. Rapid Commun Mass Spectrom, 2009, 23: 2619
36. [36]
  [36] Wright P, Alex A, Nyaruwata T, et al. Rapid Commun Mass Spectrom, 2010, 24: 1025
37. [37]
  [37] Traceable Analysis of Multiple-Stage Mass Spectra through Precursor-Product Annotations.[2014-08-20]. http://subs.emis.de/LNI/Proceedings/Proceedings157/173.pdf
38. [38]
  [38] Hill D W, Kertesz T M, Fontaine D, et al. Anal Chem, 2008, 80: 5574
39. [39]
  [39] Wolf S, Schmidt S, Müller-Hannemann M, et al. BMC Bioinformatics, 2010, 11: 148
40. [40]
  [40] Böcker S, Rasche F. Bioinformatics, 2008, 24: i49
41. [41]
  [41] Rasche F, Svatos A, Maddula R K, et al. Anal Chem, 2011, 83: 1243
42. [42]
  [42] Rojas-Chertó M, Kasper P T, Willighagen E L, et al. Bioinformatics, 2011, 27: 2376
43. [43]
  [43] Scheubert K, Hufsky F, Rasche F, et al. J Comput Biol, 2011, 18: 1383
44. [44]
  [44] Rasche F, Scheubert K, Hufsky F, et al. Anal Chem, 2012, 84: 3417
45. [45]
  [45] Kasper P T, Rojas-Cherto M, Mistrik R, et al. Rapid Commun Mass Spectrom, 2012, 26: 2275
46. [46]
  [46] Ridder L, van der Hooft J J J, Verhoeven S, et al. Rapid Commun Mass Spectrom, 2012, 26: 2461
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