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Foodinformatic pbkp_rediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap

Abstract:

The present work describes the development of an in silico model to pbkp_redict the retention time (tR) of a large Compound DataBase (CDB) of pesticides detected in fruits and vegetables. The model utilizes ultrahigh-performance liquid chromatography electrospray ionization quadrupole-Orbitrap (UHPLC/ESI Q-Orbitrap) mass spectrometry (MS) data. The available CDB was properly curated, and the pesticides were represented by conformation-independent molecular descriptors. In an attempt to improve the model pbkp_redictions, the best four MLR models obtained were subjected to a consensus analysis. The optimal model was evaluated by means of the coefficient of determination and the residual standard deviation in calibration, validation, and pbkp_rediction, along other internal and external validation criteria to accomplish the guidelines defined by the Organization for Economic Co-operation and Development. Finally, the in silico model was applied to pbkp_redict the tR of an external set of 57 pesticides.