Informatics aided QSRR study of retention index of some volatile compounds
Journal: Iranian Chemical Communication (Vol.7, No. 3)Publication Date: 2019-05-01
Authors : Abbas Farmany;
Page : 242-247
Keywords : Volatile compounds; QSRR; Levenberg-Marquardt artificial neural network;
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.
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Last modified: 2019-06-26 14:30:31