Statistical Correlations between NMR Spectroscopy and Direct Infusion FT-ICR Mass Spectrometry Aid Annotation of Unknowns in Metabolomics

Analytical Chemistry

Volumn 88, Issue 5, 2016, Pages 2583-2589

  Hao, Jie ^a   Liebeke, Manuel ^a   Sommer, Ulf ^b   Viant, Mark R ^b   Bundy, Jacob G ^a   Ebbels, Timothy M D ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MASS SPECTROMETRY; METABOLITES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPECTROMETRY;

CORRELATION THRESHOLD; DIRECT INFUSION MASS SPECTROMETRIES; DIRECT INFUSIONS; FT-ICR MASS SPECTROMETRY; METABOLITE IDENTIFICATION; STATISTICAL CORRELATION; SYSTEMATIC ANALYSIS; TISSUE EXTRACTS;

CORRELATION DETECTORS;

LOMBRICINE; LYSINE; SERINE; SUCCINIC ACID; TISSUE EXTRACT; TRIMETHYLLYSINE;

ANALOGS AND DERIVATIVES; ANIMAL; CHEMISTRY; MASS SPECTROMETRY; METABOLISM; METABOLOMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLIGOCHAETA; STATISTICS;

ANIMALS; LYSINE; MAGNETIC RESONANCE SPECTROSCOPY; MASS SPECTROMETRY; METABOLOMICS; OLIGOCHAETA; SERINE; STATISTICS AS TOPIC; SUCCINIC ACID; TISSUE EXTRACTS;

EID: 84959498006     PISSN: 00032700     EISSN: 15206882     Source Type: Journal    
DOI: 10.1021/acs.analchem.5b02889     Document Type: Article

References (32)

1. Kirwan, J. A.; Broadhurst, D. I.; Davidson, R. L.; Viant, M. R. Anal. Bioanal. Chem. 2013, 405, 5147-5157 10.1007/s00216-013-6856-7
2. Castrillo, J. I.; Hayes, A.; Mohammed, S.; Gaskell, S. J.; Oliver, S. G. Phytochemistry 2003, 62, 929-937 10.1016/S0031-9422(02)00713-6
3. Draper, J.; Lloyd, A. J.; Goodacre, R.; Beckmann, M. Metabolomics 2013, 9, S4-S29 10.1007/s11306-012-0449-x
4. Cloarec, O.; Dumas, M. E.; Craig, A.; Barton, R. H.; Trygg, J.; Hudson, J.; Blancher, C.; Gauguier, D.; Lindon, J. C.; Holmes, E.; Nicholson, J. Anal. Chem. 2005, 77, 1282-1289 10.1021/ac048630x
5. Posma, J. M.; Garcia-Perez, I.; De Iorio, M.; Lindon, J. C.; Elliott, P.; Holmes, E.; Ebbels, T. M.; Nicholson, J. K. Anal. Chem. 2012, 84, 10694-10701 10.1021/ac302360v
6. Wei, S.; Zhang, J.; Liu, L.; Ye, T.; Gowda, G. A.; Tayyari, F.; Raftery, D. Anal. Chem. 2011, 83, 7616-7623 10.1021/ac201625f
7. Gu, H.; Gowda, G. A.; Neto, F. C.; Opp, M. R.; Raftery, D. Anal. Chem. 2013, 85, 10771-10779 10.1021/ac4019268
8. Crockford, D. J.; Holmes, E.; Lindon, J. C.; Plumb, R. S.; Zirah, S.; Bruce, S. J.; Rainville, P.; Stumpf, C. L.; Nicholson, J. K. Anal. Chem. 2006, 78, 363-371 10.1021/ac051444m
9. Crockford, D. J.; Maher, A. D.; Ahmadi, K. R.; Barrett, A.; Plumb, R. S.; Wilson, I. D.; Nicholson, J. K. Anal. Chem. 2008, 80, 6835-6844 10.1021/ac801075m
10. Marshall, D. D.; Lei, S.; Worley, B.; Huang, Y.; Garcia-Garcia, A.; Franco, R.; Dodds, E. D.; Powers, R. Metabolomics 2015, 11, 391-402 10.1007/s11306-014-0704-4
11. Southam, A. D.; Lange, A.; Hines, A.; Hill, E. M.; Katsu, Y.; Iguchi, T.; Tyler, C. R.; Viant, M. R. Environ. Sci. Technol. 2011, 45, 3759-3767 10.1021/es103814d
12. Verberk, W. C. E. P.; Sommer, U.; Davidson, R. L.; Viant, M. R. Integr. Comp. Biol. 2013, 53, 609-619 10.1093/icb/ict015
13. Bingol, K.; Bruschweiler, R. J. Proteome Res. 2015, 14, 2642-2648 10.1021/acs.jproteome.5b00184
14. Bingol, K.; Bruschweiler-Li, L.; Yu, C.; Somogyi, A.; Zhang, F.; Bruschweiler, R. Anal. Chem. 2015, 87, 3864-3870 10.1021/ac504633z
15. Liebeke, M.; Bundy, J. G. Metabolomics 2012, 8, 819-830 10.1007/s11306-011-0377-1
16. Bundy, J. G.; Lenz, E. M.; Bailey, N. J.; Gavaghan, C. L.; Svendsen, C.; Spurgeon, D.; Hankard, P. K.; Osborn, D.; Weeks, J. M.; Trauger, S. A.; Speir, P.; Sanders, I.; Lindon, J. C.; Nicholson, J. K.; Tang, H. Environ. Toxicol. Chem. 2002, 21, 1966-1972 10.1897/1551-5028(2002)021<1966:MAOTOF>2.0.CO;2
17. Beckonert, O.; Keun, H. C.; Ebbels, T. M.; Bundy, J.; Holmes, E.; Lindon, J. C.; Nicholson, J. K. Nat. Protoc. 2007, 2, 2692-2703 10.1038/nprot.2007.376
18. Kirwan, J. A.; Weber, R. J.; Broadhurst, D. I.; Viant, M. R. Sci. Data 2014, 1, 140012 10.1038/sdata.2014.12
19. Weber, R. J. M.; Southam, A. D.; Sommer, U.; Viant, M. R. Anal. Chem. 2011, 83, 3737-3743 10.1021/ac2001803
20. Dieterle, F.; Ross, A.; Schlotterbeck, G.; Senn, H. Anal. Chem. 2006, 78, 4281-4290 10.1021/ac051632c
21. Weber, R. J. M.; Viant, M. R. Chemom. Intell. Lab. Syst. 2010, 104, 75-82 10.1016/j.chemolab.2010.04.010
22. Bundy, J. G.; Sidhu, J. K.; Rana, F.; Spurgeon, D. J.; Svendsen, C.; Wren, J. F.; Sturzenbaum, S. R.; Morgan, A. J.; Kille, P. BMC Biol. 2008, 6, 25 10.1186/1741-7007-6-25
23. Liebeke, M.; Strittmatter, N.; Fearn, S.; Morgan, A. J.; Kille, P.; Fuchser, J.; Wallis, D.; Palchykov, V.; Robertson, J.; Lahive, E.; Spurgeon, D. J.; McPhail, D. S.; Takats, Z.; Bundy, J. G. Nat. Commun. 2015, 6, 7869 10.1038/ncomms8869
24. Llewellyn, C. A.; Sommer, U.; Dupont, C. L.; Allen, A. E.; Viant, M. R. Prog. Oceanogr. 2015, 137, 421 10.1016/j.pocean.2015.04.022
25. Thoai, N.; Robin, Y. Biochim. Biophys. Acta 1954, 14, 76-79 10.1016/0006-3002(54)90133-X
26. Dales, R. P. Annelida, Echiura, and Sipunculida. Chemical Zoology; Academic Press: New York, 1969; Vol. 4.
27. Liebeke, M.; Bundy, J. G. Biochem. Biophys. Res. Commun. 2013, 430, 1306-1311 10.1016/j.bbrc.2012.12.049
28. Couchman, R.; Eagles, J.; Hegarty, M. P.; Laird, W. M.; Self, R.; Synge, R. L. M. Phytochemistry 1973, 12, 707-718 10.1016/S0031-9422(00)84469-6
29. Sumner, L. W.; Amberg, A.; Barrett, D.; Beale, M. H.; Beger, R.; Daykin, C. A.; Fan, T. W. M.; Fiehn, O.; Goodacre, R.; Griffin, J. L.; Hankemeier, T.; Hardy, N.; Harnly, J.; Higashi, R.; Kopka, J.; Lane, A. N.; Lindon, J. C.; Marriott, P.; Nicholls, A. W.; Reily, M. D.; Thaden, J. J.; Viant, M. R. Metabolomics 2007, 3, 211-221 10.1007/s11306-007-0082-2
30. Hop, C. E.; Chen, Y.; Yu, L. J. Rapid Commun. Mass Spectrom. 2005, 19, 3139-3142 10.1002/rcm.2182
31. Nicholson, J. K.; Wilson, I. D. Prog. Nucl. Magn. Reson. Spectrosc. 1989, 21, 449-501 10.1016/0079-6565(89)80008-1
32. Wishart, D. S. TrAC, Trends Anal. Chem. 2008, 27, 228-237 10.1016/j.trac.2007.12.001