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2013 | 11 | 12 | 2031-2039
Article title

Chemometric estimation of the RP TLC retention behaviour of some estrane derivatives by using multivariate regression methods

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Quantitative structure-retention relationship (QSRR) was developed for a series of estrane derivatives, on the basis of their retention data, obtained in reversed-phase thin-layer chromatography (RP TLC), and in silico molecular descriptors. Physicochemical and topological descriptors, as well as molecular bulkiness descriptors, were calculated from the optimized molecular structures. Full geometry optimization was achieved by using Austin Model 1 (AM1) semi-empirical molecular orbital method. In the present study, QSRR analysis was based on principal component analysis (PCA), multiple linear regression (MLR) and partial least squares (PLS) method. PCA was applied in order to reveal similarities or dissimilarities between analytes, and MLR and PLS regression methods were carried out in order to identify the most important in silico molecular descriptors and quantify their influence on the retention behaviour of studied compounds. Physically meaningful and statistically significant structure-retention relationships were established. [...]
Physical description
1 - 12 - 2013
26 - 9 - 2013
  • [1] K. Héberger, J. Chromatogr. A 1158, 273 (2007)[Crossref]
  • [2] T. Cserhati, E. Forgacs, J. AOAC Int. 81, 1105 (1998)
  • [3] Q.S. Wang, L. Zhang, J. Liq. Chromatogr. Relat. Technol. 22, 1 (1999)[Crossref]
  • [4] J. Trifković, F. Andrić, P. Ristivojević, D. Andrić, Ž.Lj. Tešić, D.M. Milojković-Opsenica, J. Sep. Sci. 33, 2619 (2010)[Crossref]
  • [5] R. Kaliszan, Chem. Rev. 107, 3212 (2007)[Crossref]
  • [6] Z. Chilmonczyk, A. Nikitiuk, A.Z. Wilczewska, J.W. Morzycki, J. Witowska-Jarosz, Acta Cromatogr. 18, 93 (2007)
  • [7] M. Salo, H. Sirén, P. Volin, S. Wiedmer, H. Vuorela, J. Chromatogr. A 728, 83 (1996)[Crossref]
  • [8] T. Tosti, M. Natić, D. Dabić, D. Milić, D. Milojković-Opsenica, Ž. Tešić, J. Sep. Sci. 35, 2693 (2012)[Crossref]
  • [9] C.G. Georgakopoulos, J.C. Kiburis, J. Chromatogr. B 867, 151 (1996)
  • [10] A.G. Fragkaki, A. Tsantili-Kakoulidou, Y.S. Angelis, M. Koupparis, C. Georgakopoulos, J. Chromatogr. A 1216, 8404 (2009)[Crossref]
  • [11] C.G. Georgakopoulos, O.G. Tsika, J.C. Kiburis, P.C. Jurs, Anal. Chem. 63, 2025 (1991)[Crossref]
  • [12] A.G. Fragkaki, E. Farmaki, N. Thomaidis, A. Tsantili-Kakoulidou, Y.S. Angelis, M. Koupparis, C. Georgakopoulos, J. Chromatogr. A 1256, 232 (2012)[Crossref]
  • [13] L.I. Nord, D. Fransson, S.P. Jacobsson, Chemom. Intell. Lab. Syst. 44, 257 (1998)[Crossref]
  • [14] S. Šegan, F. Andrić, A. Radoičić, D. Opsenica, B. Šolaja, M. Zlatović, D. Milojković-Opsenica, J. Sep. Sci. 34, 2659 (2011)[Crossref]
  • [15] S.M. Petrovic, E. Loncar, Lj. Kolarov, V. Pejanovic, J. Chromatogr. Sci. 40, 170 (2002)[Crossref]
  • [16] ChemBioOffice 2010, PerkinElmer Informatics,
  • [17] MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, (2012)
  • [18] MarvinSketch 5.11.4, 2012, ChemAxon,
  • [19] R. Put, Y. Vander Heyden, Anal. Chim. Acta, 602, 164 (2007)[Crossref]
  • [20] J. Li, J. Sun, Z. He, J. Chromatogr. A 1140, 174 (2007)[Crossref]
  • [21] Z. Királova, K. Šnuderl, F. Kraic, J. Mocak, Acta Chim. Slov. 1, 143, (2008)
  • [22] K.H. Esbensen, Multivariate Data Analysis - In Practice: An Introduction to Multivariate Data Analysis and Experimental Design, 5th Edition, CAMO Software AS, USA (2009)
  • [23] J.N. Miller, J.C. Miller, Statistics and Chemometrics for Analytical Chemistry, 6th edition (Pearson Education Limited, Harlow, UK, 2010)
  • [24] N. Minovski, A. Jezierska-Mazzarello, M. Vračko, T. Šolmajer, Cent. Eur. J. Chem. 9, 855 (2011)[Crossref]
  • [25] R.G. Brereton, Chemometrics, Data Analysis for the Laboratory and Chemical Plant (Wiley, Chichester, England, 2003)
  • [26] Eigenvector Research, Inc. [PubMed]
  • [27] The MathWorks Inc, Natick, MA, USA,
  • [28] J. Hintze, NCSS and GESS, NCSS, LLC, Kaysville, Utah,
  • [29] S.O. Podunavac-Kuzmanović, L.R. Jevrić, S.Z. Kovačević, N.D. Kalajdžija, APTEFF 43, 273 (2012)[Crossref]
  • [30] R. Supratim, C. Sengupta, K. Roy, Cent. Eur. J. Chem. 6, 267 (2008)[Crossref]
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