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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

Contributors

  • 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
  • Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia
author
  • Department of Applied and Engineering Chemistry, University of Novi Sad, Faculty of Technology, 21000, Novi Sad, Serbia

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-013-0328-y
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