QSAR study of retention index of different alkanes and alkenes using different chemometrics methods

Subject Areas : Journal of the Iranian Chemical Research

Mehrana  Motiee ¹ (Young Researchers Club, Islamic Azad University, Arak Branch, Arak, Iran)

Received: 2011-05-06 Accepted : 2011-09-10 Published : 2011-03-19

Keywords: PLS, QSAR, Retention index, Alkane, Alkene, LS-SVM,

Abstract :

An important property that has been extensively studied in quantitative structure activityrelationship (QSAR) is the chromatographic retention index. QSAR study is suggested for theprediction of retention index of alkanes and alkenes compounds. Modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. These models were applied for the prediction of the retentionindex of these compounds, which were not in the modeling procedure. In the present study, thePLS and LS-SVM methods were applied in QSAR for modeling the relationship between theretention index 179 alkanes and alkenes compounds by using structural molecular descriptors.

References:

[1] A. Niazi, S. Jameh-Bozorghi, D. Nori-Shargh, J. Hazard. Mat. 151 (2008) 603-609.
[2] A. Niazi, S. Jameh-Bozorghi, D. Nori-Shargh, Chin. Chem. Lett. 18 (2007) 621-624.
[3] B. Hemmateenejad, M.A. Safarpour, F. Taghavi, J. Mol. Struc. 635 (2003) 183-190.
[4] A. Niazi, J. Ghasemi, A. Yazdanipour, Spectrochim. Acta Part A 68 (2007) 523-530.
[5] A. Niazi, M. Goodarzi, A. Yazdanipour, J. Braz. Chem. Soc. 19 (2008) 536-542.
[6] C. Cortes, V. Vapnik, Mach. Learn. 20 (1995) 273-275.
[7] N. Bosnjak, Z. Michalic, N. Trinajstic. J. Chromatogr. A 540 (1991) 430-440.
[8] R. Chretien, E. Dubois, J. Anal. Chem. 49 (1971) 747-751.
[9] E. Dubois, R. Chretien, L. Sojrka. J. Chromatogr. A 194 (1980) 121-134.
[10] S.H. Hilal, L.A. Carreira, S.W. Karickholl, C.M. Melton. J. Chromatogr. A 662 (1994) 269-280.
[11] D.M. Haaland, E.V. Thomas, Anal. Chem. 60 (1988) 1193-1202.
[12] J.A.K. Suykens, T. van Gestel, J. de Brabanter, B. de Moor, J. Vandewalle, Least squares support
vector machines, World Scientifics, Singapore, 2002.