A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers

Abstract

A simple and reliable QSPR model for the retention indices (RIs) of 273 identified volatile organic compounds (VOCs) of different types of pepper was developed with CORAL software. The proposed theoretical model is applied to estimate the retention indices (RIs) of new VOCs.

Quantitative structure-retention relationships for pyridinium-based ionic liquids used as gas chromatographic stationary phases: convenient software and assessment of reliability of the results

“…Thus, the procedure of MD selection was repeated many times and each time Also, the accuracy of the model (and of the method in general) depends on the set of selected features. Typically, in QSRR works, a set of MD is selected only once [17][18][19][20][21][22] and then the accuracy of the model is carefully investigated (see Fig. 2C) using cross-validation or one-leave-out approaches.…”

“…QSRR can be considered as a method that provides an insight into chromatographic separation [16]. When predicting a retention index (RI) based on some molecular descriptors (i.e., numerical values that characterize the structure of a molecule), the contribution of particular molecular descriptors (MD) and a set of selected MD can provide valuable information about the nature of separation, and the model is considered as an interpretable one [16][17][18][19][20]. Almost all work on QSRR for GC is limited to the most typical and well-characterized polymeric SP.…”