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2013 | 11 | 12 | 2031-2039
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
Wydawca

Czasopismo
Rocznik
Tom
11
Numer
12
Strony
2031-2039
Opis fizyczny
Daty
wydano
2013-12-01
online
2013-09-26
Twórcy
  • Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia, strahinjakovacevic@hotmail.com
  • Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia
  • Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia
autor
  • Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0328-y
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