Modeling The Capacity Factor of Analytes in Micellar Electrokinetic Chromatography Using Computational Descriptors

Authors

  • Abolghasem Jouyban Department of Medicinal Chemistry, School of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Easthern Azarbayjan, Iran,
  • Maryam Khoubnasabjafari Kimia Research Institute, Tabriz, Iran, P.O. Box 51665-171
  • Samira Yeghanli School of Pharmacy, Pharmaceutical Research Center, Tabriz University of Medical Sciences, Tabriz, Iran, 51664
Abstract:

       A multiple linear regression model is proposed to calculate capacity factor of  analytes using structural features computed using HyperChem software. The  chemical descriptors of analytes were computed using HyperChem software and  regressed against the experimental capacity factors of analytes collected from the  literature. The absolute average percentage deviation (AARD) and individual percentage  deviation (IPD) were calculated as accuracy criteria. The accuracy of the  proposed method was compared with that of a previously reported linear solvation  energy relationship (LSER). The proposed method was tested on ten experimental  data sets and mean ± standard deviation of AARDs were 48.5 ± 20.4 and 130.1 ± 79.7, respectively, for the proposed and LSER models in which the mean  difference was statistically significant (pthree subgroups, i.e. £ 45%, 45%-90%, and >90 %, shows the superiority of the proposed model over the LSER. A significant improvement in capacity factor modeling was achieved and the improvement factor is about 2.7. The descriptors could be easily computed and the calculations are straightforward. Therefore, the model is suggested to be employed in practice, however, the efforts should be continued until providing more accurate models.

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Journal title

volume 1  issue 1

pages  53- 57

publication date 2005-01-01

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