Enantiomeric selectivity of 67 substances in three chiral stationary phases (CSPs)


This database has been provided by S. Caetano and Prof. Dr. Y. Vander Heyden, FABI, Vrije Universiteit Brussel. The molecular descriptors were calculated using Dragon 5.0 Professional version (R. Todeschini, V. Consonni, A. Mauri, M. Pavan, Dragon Professional Version 5.0, Milano Chemometrics and QSAR Research Group, 2004; software available in: http://www.talete.mi.it/dragon.htm) and the values of selectivity were taken from the literature (W. H. Pirkle, M. Ho Hyun, Journal of Chromatography 322 (1985) 295-307).  Please acknowledge the origin of this database if you use it and/or publish about it.
For more information about the data please contact: sonia.caetano@vub.ac.be

Goal: 
To determine the quality of enantiomeric separations using molecular descriptors and the Mutual Information Criterion as a variable selection technique.



File name: Variables
Description: Identification of the calculated molecular descriptors



Calibration set
===============

File name: Xcal.txt
Description: 1317 descriptors (columns) calculated for 40 substances (lines) 

File name: Ycal_ds1.txt
Description: Enantiomeric selectivity of the 40 substances separated in an HPLC column using CSP 1


File name: Ycal_ds2.txt
Description: Enantiomeric selectivity of the 40 substances separated in an HPLC column using CSP 2


File name: Ycal_ds3.txt
Description: Enantiomeric selectivity of the 40 substances separated in an HPLC column using CSP 3




Test set
========

File name: Xtest.txt
Description: 1317 descriptors (columns) calculated for 27 substances (lines) 

File name: Ytest_ds1.txt
Description: Enantiomeric selectivity of the 27 substances separated in an HPLC column using CSP 1


File name: Ytest_ds2.txt
Description: Enantiomeric selectivity of the 27 substances separated in an HPLC column using CSP 2


File name: Ytest_ds3.txt
Description: Enantiomeric selectivity of the 27 substances separated in an HPLC column using CSP 3