title: Benefits and pitfalls of the application of screening methods for the analysis of pesticide residues in fruits and vegetables.
abstract: The goal of this study was to expand knowledge on the performance of screening methods based on accurate mass measurements using a liquid chromatography electrospray quadrupole time-of-flight mass spectrometry (LC-ESI-QTOF-MS) system operating in full scan mode and with automatic identification based on the use accurate-mass databases. The study involved the analysis of 97 pesticides, in five matrices (tomato, pepper, zucchini, orange and leek) and at three concentration levels (20, 50 and 100 μg kg(-1)). Aspects concerning optimization of the search parameters, sensitivity, matrix effects, efficiency of the algorithm search, usefulness of fragment ions, etc., are evaluated in deep. Sensitivity requirements have been identified as the main obstacle affecting the automatic identification of pesticides, especially in complex matrices, where the ionization suppression reduces the detectability of analytes. In addition, we have detected some failures in the software used for automatic data processing in terms of analysis of isobaric compounds, use of isotopic clusters, spectral deconvolution and data processing speed that hamper the correct identification in some pesticide/matrix combinations. These drawbacks should be improved in the future for its effective implementation in routine residue analysis.
authors.affiliation: Pesticide Residue Research Group, University of Almería, 04120 Almería, Spain.
authors.forename: Octavio
authors.initials: O
authors.lastname: Malato
authors.forename: Ana
authors.initials: A
authors.lastname: Lozano
authors.forename: Milagros
authors.initials: M
authors.lastname: Mezcua
authors.forename: Ana
authors.initials: A
authors.lastname: Agüera
authors.forename: Amadeo R
authors.initials: AR
authors.lastname: Fernandez-Alba
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods; D005504:Food Analysis / Q000379:methods / Q000592:standards; D005638:Fruit / Q000737:chemistry*; D013058:Mass Spectrometry / Q000379:methods; D010573:Pesticide Residues / Q000032:analysis* / Q000737:chemistry; D015203:Reproducibility of Results; D014675:Vegetables / Q000737:chemistry*
chemical_list: D010573:Pesticide Residues