Differentiation of closely related isomers: Application of data mining techniques in conjunction with variable wavelength infrared multiple photon dissociation mass spectrometry for identification of glucose-containing disaccharide ions

Analytical Chemistry

Volumn 83, Issue 22, 2011, Pages 8468-8476

  Stefan, Sarah E ^a   Ehsan, Mohammad ^a   Pearson, Wright L ^a,d   Aksenov, Alexander ^a,e   Boginski, Vladimir ^b   Bendiak, Brad ^c   Eyler, John R ^a  

^a University of Florida ^*  (United States)

^b University of Florida   (United States)

^c UNIVERSITY OF COLORADO   (United States)

^d UNIVERSITY OF MASSACHUSETTS   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANOMERIC CARBON; DATA MINING ALGORITHM; DATA MINING TECHNIQUES; FRAGMENTATION PATTERNS; GASPHASE; INFRARED MULTIPLE PHOTON DISSOCIATIONS; SINGLE WAVELENGTH; WAVELENGTH RANGES;

CARBOHYDRATES; CARBON DIOXIDE; DISSOCIATION; FREE ELECTRON LASERS; GLUCOSE; INFRARED LASERS; ISOMERS; MASS SPECTROMETRY; PHOTONS;

DATA MINING;

DISACCHARIDE; GLUCOSE; ION;

ARTICLE; CHEMISTRY; DATA MINING; ISOMERISM; MASS SPECTROMETRY; METHODOLOGY;

DATA MINING; DISACCHARIDES; GLUCOSE; IONS; ISOMERISM; MASS SPECTROMETRY;

EID: 81255175601     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac2017103     Document Type: Article

References (73)

1. Zaia, J. Mass Spectrom. Rev. 2004, 23, 161-227
2. Morelle, W.; Michalski, J. C. Curr. Anal. Chem. 2005, 1, 29-57
3. Park, Y.; Lebrilla, C. B. Mass Spectrom. Rev. 2005, 24, 232-264
4. Jakab, A.; Nagy, K.; Heberger, K.; Vekey, K.; Forgacs, E. Rapid Commun. Mass Spectrom. 2002, 16, 2291-2297
5. Murphy, R. C.; James, P. F.; McAnoy, A. M.; Krank, J.; Duchoslav, E.; Barkley, R. M. Anal. Biochem. 2007, 366, 59-70
6. Blanksby, S. J.; Mitchell, T. W. Ann. Rev. Anal. Chem. 2010, 3, 433-465
7. Moeder, M.; Martin, C.; Harynuk, J.; Gorecki, T.; Vinken, R.; Corvini, P. F. X. J. Chromatog., A 2006, 1102, 245-255
8. Marshall, A. G.; Rodgers, R. P. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 18090-18095
9. Murphy, R. C.; Fitzgerald, M.; Barkley, R. M. Metabolomics, Metabonomics Metabolite Profiling 2008, 161-194
10. Fang, T. T.; Bendiak, B. J. Am. Chem. Soc. 2007, 129, 9721-9736
11. Bohrer, B. C.; Merenbloom, S. I.; Koeniger, S. L.; Hilderbrand, A. E.; Clemmer, D. E. Ann. Rev. Anal. Chem. 2008, 1, 293-327
12. Kanu, A. B.; Dwivedi, P.; Tam, M.; Matz, L.; Hill, H. H. J. Mass Spectrom. 2008, 43, 1-22
13. Gao, H.; Petzold, C. J.; Leavell, M. D.; Leary, J. A. J. Am. Soc. Mass Spectrom. 2003, 14, 916-924
14. Hyyrylainen, A. R. M.; Pakarinen, J. M. H.; Forro, E.; Fulop, F.; Vainiotalo, P. J. Am. Soc. Mass Spectrom. 2009, 20, 1235-1241
15. Li, Y. H.; Herman, J. A.; Harrison, A. G. Can. J. Chem. 1981, 59, 1753-1759
16. Keough, T.; Mihelich, E. D.; Eickhoff, D. J. Anal. Chem. 1984, 56, 1849-1852
17. Pfluger, D.; Motylewski, T.; Linnartz, H.; Sinclair, W. E.; Maier, J. P. Chem. Phys. Lett. 2000, 329, 29-35
18. Cage, B.; Friedrich, J.; Little, R. B.; Wang, Y.-S.; McFarland, M. A.; Hendrickson, C. L.; Dalal, N.; Marshall, A. G. Chem. Phys. Lett. 2004, 394, 188-193
19. Woodin, R. L.; Bomse, D. S.; Beauchamp, J. L. J. Am. Chem. Soc. 1978, 100, 3248-3250
20. Bomse, D. S.; Berman, D. W.; Beauchamp, J. L. J. Am. Chem. Soc. 1981, 103, 3967-3971
21. Baykut, G.; Watson, C. H.; Weller, R. R.; Eyler, J. R. J. Am. Chem. Soc. 1985, 107, 8036-8042
22. Polfer, N. C.; Valle, J. J.; Moore, D. T.; Oomens, J.; Eyler, J. R.; Bendiak, B. Anal. Chem. 2006, 78, 670-679
23. Eyler, J. R. Mass Spectrom. Rev. 2009, 28, 448-467
24. Dunbar, R. C.; Fu, E. W. J. Am. Chem. Soc. 1973, 95, 2716-2718
25. Freiser, B. S.; Beaucham, J. L. J. Am. Chem. Soc. 1974, 96, 6260-6266
26. Wight, C. A.; Beauchamp, J. L. Chem. Phys. Lett. 1981, 77, 30-35
27. Watson, C. H.; Zimmerman, J. A.; Bruce, J. E.; Eyler, J. R. J. Phys. Chem. 1991, 95, 6081-6086
28. Dela Cruz, J. M.; Lozovoy, V. V.; Dantus, M. J. Mass Spectrom. 2007, 42, 178-186
29. Pastirk, I.; Zhu, X.; Lozovoy, V. V.; Dantus, M. Appl. Opt. 2007, 46, 4041-4045
30. Rizzo, T. R.; Stearns, J. A.; Boyarkin, O. V. Int. Rev. Phys. Chem. 2009, 28, 481-515
31. Wang, X. B.; Woo, H. K.; Wang, L. S. J. Chem. Phys. 2005, DOI: 10.1063/1.1998787.
32. Bradley, P. S.; Fayyad, U. M.; Mangasarian, O. L. INFORMS J. Comput. 1999, 11, 217-238
33. Tan, P.-N.; Steinbach, M.; Kumar, V. Introduction to Data Mining, 1 st ed.; Pearson Addison Wesley: Boston, MA, 2006.
34. Iversen, G. R.; Norpoth, H. Analysis of Variance, 2 nd ed.; Sage Publications: Newbury Park, CA, 1987.
35. Turner, J. R.; Thayer, J. F. Introduction to Analysis of Variance: Design, Analysis, & Interpretation; Sage Publications: Thousand Oaks, CA, 2001.
36. Stevens, J. Applied Multivariate Statistics for the Social Sciences, 4 th ed.; Lawrence Erlbaum Associates: Mahwah, NJ, 2002.
37. Simoes, J.; Domingues, P.; Reis, A.; Nunes, F. M.; Coimbra, M. A.; Domingues, R. M. Anal. Chem. 2007, 79, 5896-5905
38. Davis, J. E.; Shepard, A.; Stanford, N.; Rogers, L. B. Anal. Chem. 1974, 46, 821-825
39. Varmuza, K.; Werther, W.; Henneberg, D.; Weimann, B. Rapid Commun. Mass Spectrom. 1990, 4, 159-162
40. Mantini, D.; Petrucci, F.; Del Boccio, P.; Pieragostino, D.; Di Nicola, M.; Lugaresi, A.; Federici, G.; Sacchetta, P.; Di Ilio, C.; Urbani, A. Bioinformatics 2008, 24, 63-70
41. Lu, B. W.; Ruse, C. I.; Yates, J. R. J. Proteome Res. 2008, 7, 3628-3634
42. Wan, C. H.; Harrington, P. D. J. Chem. Inf. Comput. Sci. 1999, 39, 1049-1056
43. Madhusudanan, K. P.; Srivastava, M. J. Mass Spectrom. 2008, 43, 126-131
44. Turner, P. G.; Taylor, S.; Goulermas, J. Y.; Hampton, K. Rapid Commun. Mass Spectrom. 2007, 21, 305-313
45. Mihaleva, V. V.; Verhoeven, H. A.; de Vos, R. C. H.; Hall, R. D.; van Ham, R. C. H. J. Bioinformatics 2009, 25, 787-794
46. Zou, W.; Tolstikov, V. V. Algorithms 2009, 2, 638-666
47. Alsberg, B. K.; Kell, D. B.; Goodacre, R. Anal. Chem. 1998, 70, 4126-4133
48. Du, X. X.; Yang, F.; Manes, N. P.; Stenoien, D. L.; Monroe, M. E.; Adkins, J. N.; States, D. J.; Purvine, S. O.; Camp, D. G.; Smith, R. D. J. Proteome Res. 2008, 7, 2195-2203
49. Ding, Y.; Choi, H.; Nesvizhskii, A. I. J. Proteome Res. 2008, 7, 4878-4889
50. Markey, M. K.; Tourassi, G. D.; Floyd, C. E. Proteomics 2003, 3, 1678-1679
51. Granitto, P. M.; Furlanello, C.; Biasioli, F.; Gasperi, F. Chemom. Intell. Lab. Syst. 2006, 83, 83-90
52. Hofmeister, G. E.; Zhou, Z.; Leary, J. A. J. Am. Chem. Soc. 1991, 113, 5964-5970
53. Dongre, A. R.; Wysocki, V. H. Org. Mass Spectrom. 1994, 29, 700-702
54. Asam, M. R.; Glish, G. L. J. Am. Soc. Mass Spectrom. 1997, 8, 987-995
55. Garozzo, D.; Giuffrida, M.; Impallomeni, G.; Ballistreri, A.; Montaudo, G. Anal. Chem. 1990, 62, 279-286
56. Dallinga, J. W.; Heerma, W. Biol. Mass Spectrom. 1991, 20, 215-231
57. Ngoka, L. C.; Gal, J. F.; Lebrilla, C. B. Anal. Chem. 1994, 66, 692-698
58. Cancilla, M. T.; Penn, S. G.; Carroll, J. A.; Lebrilla, C. B. J. Am. Chem. Soc. 1996, 118, 6736-6745
59. Xie, Y.; Lebrilla, C. B. Anal. Chem. 2003, 75, 1590-1598
60. Cai, Y.; Concha, M. C.; Murray, J. S.; Cole, R. B. J. Am. Soc. Mass Spectrom. 2002, 13, 1360-1369
61. Guan, B.; Cole, R. B. J. Am. Soc. Mass Spectrom. 2008, 19, 1119-1131
62. Stefan, S. E.; Eyler, J. R. Int. J. Mass Spectrom. 2010, 297, 96-101
63. Ikonomou, M. G.; Kebarle, P. J. Am. Soc. Mass Spectrom. 1994, 5, 791-799
64. Wigger, M.; Nawrocki, J. P.; Watson, C. H.; Eyler, J. R.; Benner, S. A. Rapid Commun. Mass Spectrom. 1997, 11, 1749-1752
65. Winger, B. E.; Hofstadler, S. A.; Bruce, J. E.; Udseth, H. R.; Smith, R. D. J. Am. Soc. Mass Spectrom. 1993, 4, 566-577
66. Wu, S.; Zhang, K.; Kaiser, N. K.; Bruce, J. E. J. Am. Soc. Mass Spectrom. 2006, 17, 772-779
67. Caravatti, P.; Allemann, M. Org. Mass Spectrom. 1991, 26, 514-518
68. XPress-MP Solver; FICO Corp.: Leamington Spa, U.K., 2008.
69. Tiberius Predictive Modeling Software; Tiberius Data Mining: Melbourne, Australia, 2009.
70. Oepts, D.; Vandermeer, A. F. G.; Vanamersfoort, P. W. Infrared Phys. Technol. 1995, 36, 297-308
71. Stefan, S. E.; Eyler, J. R. Anal. Chem. 2009, 81, 1224-1227
72. Simons, J. P.; Jockusch, R. A.; Carcabal, P.; Huenig, I.; Kroemer, R. T.; Macleod, N. A.; Snoek, L. C. Int. Rev. Phys. Chem. 2005, 24, 489-531
73. Brown, D. J.; Stefan, S. E.; Berden, G.; Steill, J. D.; Oomens, J.; Eyler, J. R.; Bendiak, B. Carbohydr. Res. 2011, 346, 2469 - 2481.