Table presents the classification report for the five selected models. This report presents three important parameters (precision, recall, and f1-score) alongside the occurrence of each structural group in the test partition of the database. Precision, as the name suggests, is the classifiers' ability to avoid making bad predictions . For instance, 74% of the alcohols predicted by the SMOTE-ET model were real alcohols and 26% of them are misclassifications. Recall is the classifiers' ability to correctly classify a spectral feature . For instance, among the 17 N-alkanes presented to the SMOTE-ET model, 14 of them (80%) were correctly classified. Finally, the f1socre is a harmonic mean of precision and recall given by 7