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Volumn 25, Issue 6, 2009, Pages 787-794

Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; AUTOMATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; GENETIC ALGORITHM; MASS FRAGMENTOGRAPHY; METABOLOMICS; MULTIPLE LINEAR REGRESSION ANALYSIS; PHYTOCHEMISTRY; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; STATISTICAL ANALYSIS; STATISTICAL MODEL; SUPPORT VECTOR MACHINE;

EID: 62549099083     PISSN: 13674803     EISSN: 13674811     Source Type: Journal    
DOI: 10.1093/bioinformatics/btp056     Document Type: Article
Times cited : (40)

References (33)
  • 2
    • 0033425901 scopus 로고    scopus 로고
    • The critical evaluation of a comprehensive mass spectral library
    • Ausloos,P. et al. (1999) The critical evaluation of a comprehensive mass spectral library. J. Am. Soc. Mass Spectrom., 10, 287-299.
    • (1999) J. Am. Soc. Mass Spectrom , vol.10 , pp. 287-299
    • Ausloos, P.1
  • 3
    • 0030859519 scopus 로고    scopus 로고
    • Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry
    • Broadhurst,D. et al. (1997) Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry. Anal. Chim. Acta, 348, 71-86.
    • (1997) Anal. Chim. Acta , vol.348 , pp. 71-86
    • Broadhurst, D.1
  • 4
    • 47049121032 scopus 로고    scopus 로고
    • Vitamin E and cancer: An insight into the anticancer activities of vitamin E isomers and analogs
    • Constantinou,C. et al. (2008) Vitamin E and cancer: An insight into the anticancer activities of vitamin E isomers and analogs. Int. J. Cancer, 123, 739-752.
    • (2008) Int. J. Cancer , vol.123 , pp. 739-752
    • Constantinou, C.1
  • 6
    • 0141646674 scopus 로고    scopus 로고
    • Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data
    • Eckel,W.P. and Kind,T. (2003) Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data. Anal. Chim. Acta, 494, 235-243.
    • (2003) Anal. Chim. Acta , vol.494 , pp. 235-243
    • Eckel, W.P.1    Kind, T.2
  • 7
    • 3142688244 scopus 로고    scopus 로고
    • Quantitative structure-retention relationships XIV - Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds
    • Farkas,O. et al. (2004) Quantitative structure-retention relationships XIV - Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds. Chemom. Intell. Lab. Syst., 72, 173-184.
    • (2004) Chemom. Intell. Lab. Syst , vol.72 , pp. 173-184
    • Farkas, O.1
  • 8
    • 14644407427 scopus 로고    scopus 로고
    • Structure-function analysis of the vanillin molecule and its antifungal properties
    • Fitzgerald,D.J. et al. (2005) Structure-function analysis of the vanillin molecule and its antifungal properties. J. Agric. Food Chem. 53, 1769-1775.
    • (2005) J. Agric. Food Chem , vol.53 , pp. 1769-1775
    • Fitzgerald, D.J.1
  • 9
    • 0036136840 scopus 로고    scopus 로고
    • Enhancement of binary QSAR analysis by a GA-based variable selection method
    • Gao,H. et al. (2002) Enhancement of binary QSAR analysis by a GA-based variable selection method. J. Mol. Graphics Modell., 20, 259-268.
    • (2002) J. Mol. Graphics Modell , vol.20 , pp. 259-268
    • Gao, H.1
  • 10
    • 1642554665 scopus 로고    scopus 로고
    • Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds
    • Garkani-Nejad,Z. et al. (2004) Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds. J. Chromatogr. A, 1028, 287-295.
    • (2004) J. Chromatogr. A , vol.1028 , pp. 287-295
    • Garkani-Nejad, Z.1
  • 11
    • 34347393895 scopus 로고    scopus 로고
    • Quantitative structure-(chromatographic) retention relationships
    • Heberger,K. (2007) Quantitative structure-(chromatographic) retention relationships. J. Chromatogr. A, 1158, 273-305.
    • (2007) J. Chromatogr. A , vol.1158 , pp. 273-305
    • Heberger, K.1
  • 12
    • 0031084988 scopus 로고    scopus 로고
    • GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists
    • Hasegawa,K. et al. (1997) GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists. J. Chem. Inf. Comput. Sci., 37, 306-310.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 306-310
    • Hasegawa, K.1
  • 13
    • 34247885823 scopus 로고    scopus 로고
    • Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: A combined data splitting-feature selection strategy
    • Hemmateenejad,B. et al. (2007) Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: A combined data splitting-feature selection strategy. Anal. Chim. Acta, 592, 72-81.
    • (2007) Anal. Chim. Acta , vol.592 , pp. 72-81
    • Hemmateenejad, B.1
  • 14
    • 27144473858 scopus 로고    scopus 로고
    • QSPR prediction of GC retention indices for nitrogen-containing polycyclic aromatic compounds from heuristically computed molecular descriptors
    • Hu,R.J. et al. (2005) QSPR prediction of GC retention indices for nitrogen-containing polycyclic aromatic compounds from heuristically computed molecular descriptors. Talanta, 68, 31-39.
    • (2005) Talanta , vol.68 , pp. 31-39
    • Hu, R.J.1
  • 15
    • 4043174775 scopus 로고    scopus 로고
    • Use of computer-assisted methods for the modeling of the retention time of a variety of volatile organic compounds: A PCA-MLR-ANN approach
    • Jalali-Heravi,M. and Kyani,A. (2004) Use of computer-assisted methods for the modeling of the retention time of a variety of volatile organic compounds: A PCA-MLR-ANN approach. J. Chem. Inf. Comput. Sci., 44, 1328-1335.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 1328-1335
    • Jalali-Heravi, M.1    Kyani, A.2
  • 16
    • 14344255689 scopus 로고    scopus 로고
    • Positional isomerism markedly affects the growth inhibition of colon cancer cells by nitric oxide-donating aspirin in vitro and in vivo
    • Kashfi,K. et al. (2005) Positional isomerism markedly affects the growth inhibition of colon cancer cells by nitric oxide-donating aspirin in vitro and in vivo. J. Pharmacol. Exp. Ther., 312, 978-988.
    • (2005) J. Pharmacol. Exp. Ther , vol.312 , pp. 978-988
    • Kashfi, K.1
  • 17
    • 84983705055 scopus 로고
    • Gas-Chromatographische Charakterisierung Organischer Verbindungen 1. Retentionsindices Aliphatischer Halogenide, Alkohole, Aldehyde Und Ketone.
    • Kovats,E. (1958) Gas-Chromatographische Charakterisierung Organischer Verbindungen 1. Retentionsindices Aliphatischer Halogenide, Alkohole, Aldehyde Und Ketone. Helv. Chim. Acta, 41, 1915-1932.
    • (1958) Helv. Chim. Acta , vol.41 , pp. 1915-1932
    • Kovats, E.1
  • 18
    • 17044421643 scopus 로고    scopus 로고
    • Prediction of retention time of a variety of volatile organic compounds based on the heuristic method and support vector machine
    • Luan,F. et al. (2005) Prediction of retention time of a variety of volatile organic compounds based on the heuristic method and support vector machine. Anal. Chim. Acta, 537, 101-110.
    • (2005) Anal. Chim. Acta , vol.537 , pp. 101-110
    • Luan, F.1
  • 19
    • 0027284874 scopus 로고
    • Understanding and using genetic algorithms 1. Concepts, properties and context
    • Lucasius,C.B. and Kateman,G. (1993) Understanding and using genetic algorithms 1. Concepts, properties and context. Chemom. Intell. Lab. Syst., 19, 1-33.
    • (1993) Chemom. Intell. Lab. Syst , vol.19 , pp. 1-33
    • Lucasius, C.B.1    Kateman, G.2
  • 20
    • 33747494895 scopus 로고    scopus 로고
    • Nonylphenol isomers differ in estrogenic activity
    • Preuss,T.G. et al. (2006) Nonylphenol isomers differ in estrogenic activity. Environ. Sci. Technol., 40, 5147-5153.
    • (2006) Environ. Sci. Technol , vol.40 , pp. 5147-5153
    • Preuss, T.G.1
  • 21
    • 0035353644 scopus 로고    scopus 로고
    • Novel shape descriptors for molecular graphs
    • Randic,M. (2001) Novel shape descriptors for molecular graphs. J. Chem. Inf. Comput. Sci., 41, 607-613.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 607-613
    • Randic, M.1
  • 22
    • 0141670600 scopus 로고    scopus 로고
    • Predicting gas chromatographic retention times for the 209 polybrominated diphenyl ether congeners
    • Rayne,S. and Ikonomou,M.G. (2003) Predicting gas chromatographic retention times for the 209 polybrominated diphenyl ether congeners. J. Chromatogr. A, 1016, 235-248.
    • (2003) J. Chromatogr. A , vol.1016 , pp. 235-248
    • Rayne, S.1    Ikonomou, M.G.2
  • 23
    • 0028467707 scopus 로고
    • Application of genetic function approximation to quantitative structure-activity-relationships and quantitative structure-property relationships
    • Rogers,D. and Hopfinger,A.J. (1994) Application of genetic function approximation to quantitative structure-activity-relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci., 34, 854-866.
    • (1994) J. Chem. Inf. Comput. Sci , vol.34 , pp. 854-866
    • Rogers, D.1    Hopfinger, A.J.2
  • 24
    • 28444481747 scopus 로고    scopus 로고
    • Use of topological indices of organic sulfur compounds in quantitative structure-retention relationship study
    • Safa,F. and Hadjmohammadi,M.R. (2005) Use of topological indices of organic sulfur compounds in quantitative structure-retention relationship study. QSAR Comb. Sci., 24, 1026-1032.
    • (2005) QSAR Comb. Sci , vol.24 , pp. 1026-1032
    • Safa, F.1    Hadjmohammadi, M.R.2
  • 25
    • 0033452842 scopus 로고    scopus 로고
    • An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data
    • Stein,S.E. (1999) An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data. J. Am. Soc. Mass Spectrom., 10, 770-781.
    • (1999) J. Am. Soc. Mass Spectrom , vol.10 , pp. 770-781
    • Stein, S.E.1
  • 26
    • 0028427706 scopus 로고
    • Estimation of normal boiling points from group contributions
    • Stein,S.E. and Brown,R.L. (1994) Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci., 34, 581-587.
    • (1994) J. Chem. Inf. Comput. Sci , vol.34 , pp. 581-587
    • Stein, S.E.1    Brown, R.L.2
  • 27
    • 62549156809 scopus 로고    scopus 로고
    • Open standards for chemical information - the IUPAC chemical identifier and data dictionary projects
    • Stein,S.E. et al. (2003) Open standards for chemical information - the IUPAC chemical identifier and data dictionary projects. Abstr. Pap. Am. Chem. Soc., 226, U304-U304.
    • (2003) Abstr. Pap. Am. Chem. Soc , vol.226
    • Stein, S.E.1
  • 28
    • 34250836437 scopus 로고    scopus 로고
    • Estimation of Kovats retention indices using group contributions
    • Stein,S.E. et al. (2007) Estimation of Kovats retention indices using group contributions. J. Chem. Inf. Model., 47, 975-980.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 975-980
    • Stein, S.E.1
  • 29
    • 33344469496 scopus 로고    scopus 로고
    • A novel approach for nontargeted data analysis for metabolomics. Large-scale profiling of tomato fruit volatiles
    • Tikunov,Y. et al. (2005) A novel approach for nontargeted data analysis for metabolomics. Large-scale profiling of tomato fruit volatiles. Plant Physiol., 139, 1125-1137.
    • (2005) Plant Physiol , vol.139 , pp. 1125-1137
    • Tikunov, Y.1
  • 30
    • 62549113198 scopus 로고    scopus 로고
    • Available at, last accessed date 10 February 2009
    • Todeschini,R. et al. (2003). DragonX 1.2. Available at http://www.talete.mi.it/products/dragon_description.htm. (last accessed date 10 February 2009).
    • (2003) DragonX 1.2
    • Todeschini, R.1
  • 31
    • 0001026088 scopus 로고    scopus 로고
    • The detour matrix in chemistry
    • Trinajstic,N. et al. (1997) The detour matrix in chemistry. J. Chem. Inf. Comput. Sci., 37, 631-638.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 631-638
    • Trinajstic, N.1
  • 32
    • 0029880766 scopus 로고    scopus 로고
    • Isomer-specific acute toxicity and cell proliferation in livers of B6G3F1 mice exposed to dichlorobenzene
    • Umemura,T. et al. (1996) Isomer-specific acute toxicity and cell proliferation in livers of B6G3F1 mice exposed to dichlorobenzene. Toxicol. Appl. Pharmacol., 137, 268-274.
    • (1996) Toxicol. Appl. Pharmacol , vol.137 , pp. 268-274
    • Umemura, T.1


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