info:eu-repo/semantics/article
Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap
Fecha
2021-04Registro en:
Rojas, Cristian; Aranda, José Francisco; Pacheco Jaramillo, Elisa; Losilla Bermejo, Irene; Tripaldi, Piercosimo; et al.; Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap; Elsevier; Food Chemistry; 342; 128354; 4-2021; 1-31
0308-8146
CONICET Digital
CONICET
Autor
Rojas, Cristian
Aranda, José Francisco
Pacheco Jaramillo, Elisa
Losilla Bermejo, Irene
Tripaldi, Piercosimo
Duchowicz, Pablo Román
Castro, Eduardo Alberto
Resumen
The present work describes the development of an in silico model to predict 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 predictions, 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 prediction, 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 predict the tR of an external set of 57 pesticides.