Characterization and Chemoinformatic Prediction of Retention Indices of Metabolites in Coffee and Plantain Byproduct Flours Using Gas Chromatography–Time-of-Flight Mass Spectrometry

Abstract

This study analyzed chemical metabolites in composite flours (CF) produced from coffee pulp, plantain rachis, and rejected plantain, as well as their changes induced by extrusion. Seventy-two metabolites were identified by gas chromatography–time-of-flight mass spectrometry (GC-QTOF-MS) analysis in an HP-5ms capillary column. Results revealed that extrusion induced a selective modification of the metabolites. Some antinutritional compounds (caffeine, deoxyglucose, and galactosamine) were reduced. These effects contributed to improving the nutritional and functional quality of the CF. The chromatographic information from a dataset of 265 molecules was used to develop a conformation-independent quantitative structure-retention relationship (QSRR) model with good predictive capability (Q2 = 0.945), which was subsequently applied to estimate the retention index of the metabolites. This work provided an approach for metabolite profiling of agro-industrial CF and for predicting the chromatographic properties of new metabolites while advancing the valorization of coffee and plantain byproducts.