Application of dissimilarity indices, principal coordinates analysis, and rank tests to peak tables in metabolomics of the gas chromatography/mass spectrometry of human sweat

Analytical Chemistry

Volumn 79, Issue 15, 2007, Pages 5633-5641

  Xu, Yun ^a   Gong, Fan ^a   Dixon, Sarah J ^a   Brereton, Richard G ^a   Soini, Helena A ^b   Novotny, Milos V ^b   Oberzaucher, Elisabeth ^c   Grammer, Karl ^c   Penn, Dustin J ^d  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b INDIANA UNIVERSITY   (United States)

^c LUDWIG BOLTZMANN INSTITUTE FOR LUNG VASCULAR RESEARCH   (Austria)

^d KONRAD LORENZ INSTITUTE FOR ETHOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

GAS CHROMATOGRAPHY; LEAST SQUARES APPROXIMATIONS; MASS SPECTROMETRY; MATRIX ALGEBRA; PRINCIPAL COMPONENT ANALYSIS; PROBLEM SOLVING;

METABOLOMICS; PRINCIPAL COORDINATES ANALYSIS; SPARSE MATRICES;

METABOLISM;

ARTICLE; AUSTRIA; CALCULATION; FAMILY; GAS CHROMATOGRAPHY; HUMAN; KOLMOGOROV SMIRNOV TEST; MASS SPECTROMETER; MATHEMATICAL ANALYSIS; MEASUREMENT; METABOLOMICS; NORMAL HUMAN; PROBABILITY; QUALITATIVE ANALYSIS; QUANTITATIVE ANALYSIS; REPRODUCIBILITY; SCORING SYSTEM; SWEAT TEST;

AUSTRIA; GAS CHROMATOGRAPHY-MASS SPECTROMETRY; HUMANS; LEAST-SQUARES ANALYSIS; PRINCIPAL COMPONENT ANALYSIS; REPRODUCIBILITY OF RESULTS; SWEAT; TIME FACTORS;

EID: 34547766411     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac070134w     Document Type: Article

References (42)

1. Shellie, R. A.; Welthagen, W.; Zrostliková, J.; Spranger, J.; Ristow, M.; Fiehn, O.; Zimmermann, R. J. Chromatogr., A 2005, 1086, 83-90.
2. Schauer, N.; Steinhauser, D.; Strelkov, S.; Schomburg, D.; Allison, G.; Moritz, T.; Lundgren, K.; Tunali, U. R.; Forbes, M. G.; Willmitzer, L. A.; Fernie, R.; Kopka, J. FEBS Lett. 2005, 579, 1332-1337.
3. Hope, J. L.; Prazen, B. J.; Nilsson, E. J.; Lidstrom, M. E.; Synovec, R. E. Talanta 2005, 65, 380-388.
4. Gullberg, J.; Jonsson, P.; Nordström, A.; Sjöström, M.; Moritz, T., Anal. Biochem. 2004, 331, 283-295.
5. Brereton, R. G. Analyst 2000, 125, 2125-2154.
6. Wold, S.; Esbensen, K.; Geladi, P. Chemom. Intell. Lab. 1987, 2, 37-52.
7. Brereton, R. G. Chemometrics: Data Analysis for the Laboratory and Chemical Plant; Wiley: Chichester, 2003.
8. Wold, S.; Ruhe, A.; Wold H.; Dunn W. J. SIAM J. Sci. Stat. Comput. 1984, 5, 735-743.
9. Geladi, P.; Kowalski B. Anal. Chim. Acta 1986, 185, 1-17.
10. Brereton, R. G. Trends Anal. Chem. 2006, 25, 1103-1111.
11. Dixon, S. J.; Xu, Y.; Brereton, R.G.; Soini, H. A.; Novotny M. V.; Oberzaucher, E.; Grammer, K.; Penn, D. J. Chemom. Intell. Lab. Syst. 2007, 87, 161-172.
12. Dixon S. J.; Brereton, R. G.; Soini, H. A.; Novotny, M. V.; Penn, D. J. J. Chemom. 2006, 20, 325-340.
13. Gower, J. G.; Legendre, P. J. Classi. 1986, 3, 5-48.
14. Heivi, K. M.; Teixeira, R.; Eknaes, M.; Diep, C. B.; Jakobsen, K. S.; Hamelin, R.; Lothe, R. A. Cancer Genet. Cytogenet. 2004, 155, 119-131.
15. Borg, I.; Groenen, P., Morden Multidimensional Scaling, Theory and Applications: Springer-Verlag New York Inc.: New York, 1997.
16. Izrailev, S.; Agrafiotis, D. K. J. Mol. Graphics Modell. 2004, 22, 275-284.
17. Rassokhin, D. M.; Agrafiotis, D. K. J. Mol. Graphics Modell. 2003, 22, 133-140.
18. da Silva, J. C. G. E; Ferreira, M. A.; Machado, A. A. S. C.; Rey, F. Anal. Chim. Acta 1996, 333, 71-82.
19. Jagadish, V.; Robertson, J. Gibbs, A. Forensic Sci. Int. 1996, 79, 113-121.
20. Gower, J. C. Biometrika 1966, 53, 325-338.
21. Jaccard, P. Bull. Soc. Vaud. Sci. Nat. 1908, 44, 223-270.
22. Pinheiro, H. P.; Pinheiro, A. de S.; Sen, P. K. J. Stat. Plan. Infer. 2005, 130, 325-339.
23. He, M. X.; Petoukhov, S. V.; Ricci, P. E. B. Math. Biol. 2004, 66, 1405-1421.
24. Martin, A. P. M. S.; Adamec, L.; Suda, J.; Mes, T. H. M.; Štorchová, H. Aquat. Bot. 2003, 75, 159-172.
25. Jäggi, C.; Wirth, T.; Baur, B. Biol. Conserv. 2000, 94, 69-77.
26. Johnson, R.; Wichern D. Applied Multivariate Statistical Analysis; Prentice Hall Inc.: Englewood Cliffs, NJ, 1982.
27. Petrich, W.; Staib, A.; Otto, M.; Somorjai, R. L. Vib. Spectrosc. 2002, 28, 117-129.
28. Vigneau, E.; Loisel, C.; Devaux, M. F. Cantoni, P. Powder Technol. 2000, 107, 243-250.
29. Gutheil, W. G. Biophys. Chem. 1998, 70, 185-201.
30. Follador, M. J. D.; Yonamine, M.; Moreau, R. L.d. M.; Silva, O. A. J. Chromatogr., B 2004, 811, 37-40.
31. Kidwell, D. A.; Kidwell, J. D.; Kidwell, F.; Harper, C.; Harper, K.; Bernadt, K.; McCaulley, R. A.; Smith, F. P. Forensic Sci. Int. 2003, 133, 63-78.
32. Steinmeyer, S.; Ohr, H.; Maurer, H. J.; Moeller, M. R. Forensic Sci. Int. 2001, 121, 33-36.
33. Thieme, D.; Anielski, P.; Grosse, J.; Sachs, H.; Mueller, R. K. Anal. Chim. Acta 2003, 483, 299-306.
34. Soini, H. A.; Bruce, K. E.; Klouckova, I.; Brereton, R. G.; Penn, D. J.; Novotny, M. V. Anal. Chem. 2006, 78, 7161-7168.
35. Penn, D. J.; Oberzaucher, E.; Grammer, K.; Fischer, G.; Soini, H. A.; Wiesler, D.; Novotny, M. V.; Dixon, S. J.; Xu, Y; Brereton, R. G. J. R. Soc. Interface 2007, 4, 331-340.
36. The toolbox is available at http://mexcdf.sourceforge.net/index.html.
37. Kubicka, D.; Ronnholm, M.; Reinikainen, S. P.; Salmi, T.; Yu, D. Anal. Chim. Acta 2005, 537, 339-348.
38. Osan, J.; de Hoog, J.; Worobiec, A.; Ro, C. U.; Oh, K. Y.; Szalóki, I.; Van Grieken, R. Anal. Chim. Acta 2001, 446, 209-220.
39. Dixon, S. J.; Brereton, R. G.; Carter, J. F.; Sleeman, R. Anal. Chim. Acta 2006, 559, 54-63.
40. Reichenbach, S. E.; Kottapalli, V.; Ni, M. J. Chromatogr., A 2005, 1071, 263-269.
41. McCalley, D. V.; Brereton, R. G. J. Chromatogr., A 1998, 828, 407-420.
42. Conover, W. J., Practical Nonparametric Statistics, 3rd ed.; John Wiley & Sons, Inc.: New York, 1999.