PL EN


Preferences help
enabled [disable] Abstract
Number of results
Journal
2013 | 11 | 12 | 2031-2039
Article title

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

Content
Title variants
Languages of publication
EN
Abstracts
EN
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. [...]
Publisher
Journal
Year
Volume
11
Issue
12
Pages
2031-2039
Physical description
Dates
published
1 - 12 - 2013
online
26 - 9 - 2013
References
  • [1] K. Héberger, J. Chromatogr. A 1158, 273 (2007) http://dx.doi.org/10.1016/j.chroma.2007.03.108[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) http://dx.doi.org/10.1081/JLC-100101639[Crossref]
  • [4] J. Trifković, F. Andrić, P. Ristivojević, D. Andrić, Ž.Lj. Tešić, D.M. Milojković-Opsenica, J. Sep. Sci. 33, 2619 (2010) http://dx.doi.org/10.1002/jssc.201000200[Crossref]
  • [5] R. Kaliszan, Chem. Rev. 107, 3212 (2007) http://dx.doi.org/10.1021/cr068412z[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) http://dx.doi.org/10.1016/0021-9673(95)00942-6[Crossref]
  • [8] T. Tosti, M. Natić, D. Dabić, D. Milić, D. Milojković-Opsenica, Ž. Tešić, J. Sep. Sci. 35, 2693 (2012) http://dx.doi.org/10.1002/jssc.201200423[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) http://dx.doi.org/10.1016/j.chroma.2009.09.066[Crossref]
  • [11] C.G. Georgakopoulos, O.G. Tsika, J.C. Kiburis, P.C. Jurs, Anal. Chem. 63, 2025 (1991) http://dx.doi.org/10.1021/ac00018a024[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) http://dx.doi.org/10.1016/j.chroma.2012.07.064[Crossref]
  • [13] L.I. Nord, D. Fransson, S.P. Jacobsson, Chemom. Intell. Lab. Syst. 44, 257 (1998) http://dx.doi.org/10.1016/S0169-7439(98)00070-7[Crossref]
  • [14] S. Šegan, F. Andrić, A. Radoičić, D. Opsenica, B. Šolaja, M. Zlatović, D. Milojković-Opsenica, J. Sep. Sci. 34, 2659 (2011) http://dx.doi.org/10.1002/jssc.201100185[Crossref]
  • [15] S.M. Petrovic, E. Loncar, Lj. Kolarov, V. Pejanovic, J. Chromatogr. Sci. 40, 170 (2002) http://dx.doi.org/10.1093/chromsci/40.3.170[Crossref]
  • [16] ChemBioOffice 2010, PerkinElmer Informatics, http://www.cambridgesoft.com/
  • [17] MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, http://OpenMOPAC.net (2012)
  • [18] MarvinSketch 5.11.4, 2012, ChemAxon, http://www.chemaxon.com/
  • [19] R. Put, Y. Vander Heyden, Anal. Chim. Acta, 602, 164 (2007) http://dx.doi.org/10.1016/j.aca.2007.09.014[Crossref]
  • [20] J. Li, J. Sun, Z. He, J. Chromatogr. A 1140, 174 (2007) http://dx.doi.org/10.1016/j.chroma.2006.11.091[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) http://dx.doi.org/10.2478/s11532-011-0071-1[Crossref]
  • [25] R.G. Brereton, Chemometrics, Data Analysis for the Laboratory and Chemical Plant (Wiley, Chichester, England, 2003)
  • [26] Eigenvector Research, Inc. http://www.eigenvector.com/ [PubMed]
  • [27] The MathWorks Inc, Natick, MA, USA, http://www.mathworks.com/
  • [28] J. Hintze, NCSS and GESS, NCSS, LLC, Kaysville, Utah, http://www.ncss.com/
  • [29] S.O. Podunavac-Kuzmanović, L.R. Jevrić, S.Z. Kovačević, N.D. Kalajdžija, APTEFF 43, 273 (2012) http://dx.doi.org/10.2298/APT1243273P[Crossref]
  • [30] R. Supratim, C. Sengupta, K. Roy, Cent. Eur. J. Chem. 6, 267 (2008) http://dx.doi.org/10.2478/s11532-008-0014-7[Crossref]
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0328-y
Identifiers
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.