Title of article :
Informatics aided QSRR study of retention index of some volatile compounds
Author/Authors :
Farmany ، Abbas Dental Research Center - Hamadan University of Medicinal Sciences
Abstract :
In the present work, an artificial neural network (ANN) model was used to study the quantitative structure retention relationship (QSRR) of retention index (RI) of some volatile compounds in natural cocoa and conched chocolate powder. Molecular structural descriptors are selected using genetic algorithm to construct the nonlinear QSRR models, kernel partial least squares PLS (KPLS) and Levenberg Marquardt artificial neural network (L-M ANN) were employed.
Keywords :
volatile compounds , QSRR , Levenberg , Marquardt artificial neural network
Journal title :
Eurasian Chemical Communications
Journal title :
Eurasian Chemical Communications