PL EN


Preferencje help
Widoczny [Schowaj] Abstrakt
Liczba wyników
Tytuł artykułu

Quantitative structure-retention relationship (QSRR) models for predicting the GC retention times of essential oil components

Identyfikatory
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Multiple linear regression (MLR) and partial least squares (PLS) analysis have been used to model gas chromatographic retention times ( t R ) of 77 components of the essential oil of Ottonia martiana . The genetic algorithm (GA) was used to select the variables that resulted in the best-fitting models. Appropriate models with low standard errors and high correlation coefficients were obtained. MLR and PLS analysis were performed to derive the best quantitative structure-retention relationship (QSRR) models. The predictive quality of the QSRR models was tested for an external prediction set of 15 compounds, randomly chosen from the 77 compounds. Surprisingly, the results were of approximately the same quality for MLR and PLS modeling [squared regression coefficients ( R 2) of 0.964 and 0.968, respectively].
Słowa kluczowe
Rocznik
Strony
357--373
Opis fizyczny
Bibliogr. 38 poz., rys., tab.
Twórcy
  • University of Tehran Center of Excellence in Electrochemistry, Faculty of Chemistry Tehran Iran
autor
  • University of Tehran Institute of Petroleum Engineering, Faculty of Engineering Tehran Iran
  • University of Tehran Center of Excellence in Electrochemistry, Faculty of Chemistry Tehran Iran
  • University of Tehran Center of Excellence in Electrochemistry, Faculty of Chemistry Tehran Iran
autor
  • University of Tehran Center of Excellence in Electrochemistry, Faculty of Chemistry Tehran Iran
Bibliografia
  • [1] R.G. Kelsey, G.W. Reynolds, and E. Rodriguez, in: E, Rodriguez, P.L. Healey, I. Mehta (eds) Biology and Chemistry of Plant Trichomes, Plenum Press, New York, 1984
  • [2] S. Kusmenoglu, K.H.C. Baser, and T. Ozek, J. Essent. Oil Res., 7 , 441 (1995)
  • [3] D.L., Moreira, P.O., Souza, M.A.C. Kaplan, N.A. Pereira, G.L. Cardoso, and E.F. Guimaraes, Anais. Acad. Brasil. Cienc, 73 , 33 (2001)
  • [4] T.C. Yuncker, Hoehnea, 2 , 131 (1973)
  • [5] E.F. Guimaraes, C.L.F. Ichaso, and C.G. Costa, Fl. Ilustr. Catarin., 1 , 1 (1978)
  • [6] M. Lopes, Sc. Dissertation, Universidade Federal do Parana, Brazil, (1989)
  • [7] M.M. Cunico, O.G. Miguel, M.D. Miguel, J.L.S. Carvalho, D.P. Montrucchio, J.L. Ferreira, and J.S. Oliveira, Quim. Nova, 26 , 803 (2003)
  • [8] S.G. Deans and K.P. Svoboda, Flav. Frag. J., 5 , 187 (1990)
  • [9] C.P. Dionigi, D.F. Millie, and P.B. Johnsen, Appl. Environ. Microbiol., 57 , 3429 (1991)
  • [10] N. Kishore and R.S. Dwivedi, Flav. Frag. J., 6 , 291 (1991)
  • [11] S. Riahi, M.R. Ganjali, E. Pourbasheer, and P. Norouzi, Chromatographia, 67 , 917 (2008)
  • [12] S. Riahi, E. Pourbasheer, R. Dinarvand, M.R. Ganjali, and P. Norouzi, Chem. Biol. Drug Design, 72 , 575 (2008)
  • [13] S. Riahi, E. Pourbasheer, M.R. Ganjali, and P. Norouzi, Chem. Biol. Drug Design, 72 , 205 (2008)
  • [14] E. Pourbasheer, S. Riahi, M.R. Ganjali, P. Norouzi, Eur. J. Med. Chem., 44 , 5023 (2009)
  • [15] E. Pourbasheer, S. Riahi, M.R. Ganjali, P. Norouzi, Eur. J. Med. Chem., 45 , 1087 (2010)
  • [16] S. Riahi, E. Pourbasheer, M.R. Ganjali, and P. Norouzi, J. Hazard. Mater., 166 , 853 (2009)
  • [17] S. Riahi, E. Pourbasheer, M.R. Ganjali, P. Norouzi, and A. Zeraatkar Moghaddam, J. Chin. Chem. Soc., 55 , 1086 (2008)
  • [18] S. Riahi, E. Pourbasheer, M.R. Ganjali, P. Norouzi, Chem. Biol. Drug. Des., 73 , 558 (2009)
  • [19] S. Riahi, E. Pourbasheer, R. Dinarvand, M.R. Ganjali, and P. Norouzi, Chem. Biol. Drug Design, 74 , 165 (2009)
  • [20] K. Tang and T. Li, Chemometr. Intell. Lab. Syst., 64 , 55 (2002)
  • [21] D.L. Selwood, D.J. Livingstone, J.C.W. Comley, A.B. O’Dowd, A.T. Hudson, P. Jackson, K.S. Jandu, V.S. Rose, J.N. Stables, J. Med. Chem., 33 , 136 (1990)
  • [22] J.M. Sutter, S.L. Dixon, and P.C. Jurs, J. Chem. Inf. Comput. Sci., 35 , 77 (1995)
  • [23] D. Rogers and A.J. Hopfinger, J. Chem. Inf. Comput. Sci., 34 , 854 (1994)
  • [24] Yasri and D. Hartsough, J. Chem. Inf. Comput. Sci. 41 , 1218 (2001)
  • [25] H. Kubinyi, J. Chemometrics, 10 , 119 (1996)
  • [26] B.T. Luke, J. Chem. Inf. Comput. Sci., 34 , 1279 (1994)
  • [27] R. Todeschini, V. Consonni, and M. Pavana, [Online] available: http://www.disat.unimib.it/vhm
  • [28] M.M. Cunico, A.R. Lopes, L.C. Cocco, C.I. Yamamoto, R.C.B. Plocharski, M.D. Miguel, A.G. Junior, C.G. Auer, and O.G. Miguel, J. Brazil. Chem. Soc., 18 , 184 (2007)
  • [29] R. Todeschini and V. Consonni, Handbook of Molecular Descriptors, Wiley-VCH, Weinheim, Germany, 2000
  • [30] L.B. Kier and L.H. Hall, Molecular Connectivity in Structure-Activity Analysis, RSP-Wiley, Chichester, UK, 1986
  • [31] J. Hunger and G. Huttner, J. Comp. Chem., 20 , 455 (1999)
  • [32] S. Ahmad and M.M. Gromiha, J. Comp. Chem., 24 , 1313 (2003)
  • [33] C. L. Waller and M.P. Bradley, J. Chem. Inf. Comput. Sci., 39 , 345 (1999)
  • [34] J. Aires-de-Sousa, M.C. Hemmer, and J. Casteiger, Anal. Chem., 74 , 80 (2002)
  • [35] R. Leardi, R. Boggia, and M. Terrile, J. Chemometrics, 6 , 267 (1992)
  • [36] K. Baumann, QSAR & Comb. Sci., 24 , 1033 (2005)
  • [37] R. Leardi, J. Chemometrics, 14 , 643 (2000)
  • [38] R. Leardi and A.L. Gonzalez, Chemometr. Intell. Lab. Syst., 41 , 195 (1998)
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-e16d0913-bb19-4a37-8011-e66113f92f2a
JavaScript jest wyłączony w Twojej przeglądarce internetowej. Włącz go, a następnie odśwież stronę, aby móc w pełni z niej korzystać.