Maricela Vivas - Academia.edu (original) (raw)
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Papers by Maricela Vivas
Journal of Chromatography A, 2010
A simple, descriptive and interpretable model, based on a quantitative structure-retention relati... more A simple, descriptive and interpretable model, based on a quantitative structure-retention relationship (QSRR), was developed using the genetic algorithm-multiple linear regression (GA-MLR) approach for the prediction of the retention indices (RI) of essential oil components. By molecular modeling, three significant descriptors related to the RI values of the essential oils were identified. A data set was selected consisting of the retention indices for 32 essential oil molecules with a range of more than 931 compounds. Then, a suitable set of the molecular descriptors was calculated and the important descriptors were selected with the aid of the genetic algorithm and multiple regression method. A model with a low prediction error and a good correlation coefficient was obtained. This model was used for the prediction of the RI values of some essential oil components which were not used in the modeling procedure.
Journal of Chromatography A, 2010
A simple, descriptive and interpretable model, based on a quantitative structure-retention relati... more A simple, descriptive and interpretable model, based on a quantitative structure-retention relationship (QSRR), was developed using the genetic algorithm-multiple linear regression (GA-MLR) approach for the prediction of the retention indices (RI) of essential oil components. By molecular modeling, three significant descriptors related to the RI values of the essential oils were identified. A data set was selected consisting of the retention indices for 32 essential oil molecules with a range of more than 931 compounds. Then, a suitable set of the molecular descriptors was calculated and the important descriptors were selected with the aid of the genetic algorithm and multiple regression method. A model with a low prediction error and a good correlation coefficient was obtained. This model was used for the prediction of the RI values of some essential oil components which were not used in the modeling procedure.