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

  • Research Article
  • Published:
Central European Journal of Chemistry

Abstract

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.

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Authors and Affiliations

  1. Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia

    Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović & Eva S. Lončar

Authors
  1. Strahinja Z. Kovačević
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  2. Lidija R. Jevrić
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  3. Sanja O. Podunavac Kuzmanović
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  4. Eva S. Lončar
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Correspondence to Strahinja Z. Kovačević.

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Kovačević, S.Z., Jevrić, L.R., Podunavac Kuzmanović, S.O. et al. Chemometric estimation of the RP TLC retention behaviour of some estrane derivatives by using multivariate regression methods. cent.eur.j.chem. 11, 2031–2039 (2013). https://doi.org/10.2478/s11532-013-0328-y

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  • DOI: https://doi.org/10.2478/s11532-013-0328-y

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