Multilaboratory Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Ultrahigh-Performance Liquid Chromatography-High-Resolution Mass Spectrometry for the Screening of 1087 Pesticides in Fresh Fruits and Vegetables
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Le résumé fourni par la source
A nontarget Data Acquisition for Target Analysis (nDATA) workflow was developed to screen pesticides in fresh produce based on ultrahigh-performance liquid chromatography-high-resolution full scan mass spectrometry/variable data-independent tandem mass spectrometry acquisition (LC-FS MS/vDIA MSMS) and a pesticide database. The MSMS spectral library was generated to create a database consisting of 1087 pesticides based on authentic pesticide standards. The retention time (±0.5 min), precursor ion (≤± 5 ppm), and product ions (≤± 5 ppm) were extracted for each pesticide from LC-FS MS/data-dependent MSMS acquisition (LC-FS MS/DDA MSMS). Mass accuracy criteria, along with ±0.1 min retention time tolerance, were used for the identification of pesticides. Three laboratories evaluated and validated the nDATA workflow to screen and identify pesticides from produce extracts (apples, bananas, broccoli, carrots, grapes, lettuce, oranges, potatoes, strawberry, and tomatoes) prepared by the Quick, Easy, Cheap, Effective, Rugged, and Safe (QuEChERS) procedure. Of the 1087 pesticides evaluated, false-positive rates were ≤5% for 977 pesticides in blank matrices and false-negative rates were ≤5% for 921 and 985 pesticides in fortified matrices at 10 and 100 μg/kg, respectively. False positives detected were misidentified pesticides, incurred residues, or contaminants possibly resulting from process or system contamination detected below the threshold level of 10 μg/kg. False negatives were attributed to pesticides that did not sufficiently ionize or fragment or had poor stabilities and QuEChERS extraction efficiencies. Incurred residues in archived produce samples (apple, Chinese broccoli, grape, kale, kohlrabi, orange, pepper, strawberry, tomato, and turnip green) were prepared using QuEChERS, evaluated by the nDATA workflow, and the results were compared and confirmed, if possible, to targeted GC-MS/MS, LC-MS/MS, and LC-FS MS/DDA MSMS methods. The three laboratories identified 25 parent pesticides at levels >10 μg/kg that were consistent with findings from targeted procedures and discovered 10 different metabolites that were not provided in the multiple reaction monitoring method or inclusion list of the targeted procedures. GC-MS/MS identified two pesticides, chlorothalonil and dacthal, and a possible chlorothalonil metabolite, pentachlorobenzonitrile, that were not amenable to LC-low or LC-high-resolution mass spectrometry analysis in produce samples. To improve the identification quality, the nDATA workflow further implemented quality control, operational, and processing measures to reduce the number of false detects, and the data evaluation workload. As demonstrated in this study, the validated nDATA workflow creates new opportunities for chemical residues analysis, offering a potential screening complement to targeted LC-MS/MS, GC-MS/MS, and nontargeted methods for pesticides and other contaminants of interest.
Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.
Le contrôle bibliographique ouvert
DOI retrouvé dans Crossref DOI retrouvé ; titre concordant.
- Titre Crossref
- Multilaboratory Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Ultrahigh-Performance Liquid Chromatography-High-Resolution Mass Spectrometry for the Screening of 1087 Pesticides in Fresh Fruits and Vegetables
- Date Crossref
- 28/03/2025
- Éditeur
- American Chemical Society (ACS)
- Type
- journal-article
Ce recoupement confirme des métadonnées liées au DOI. Il ne confirme ni la méthode ni les conclusions de l’étude, et il ne compte pas comme une seconde source scientifique indépendante.
Où se fait cette recherche
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United States Food and Drug Administration pays non établi dans la noticeOrganisme public
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Food and Drug Administration pays non établi dans la noticeOrganisme public
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Canadian Food Inspection Agency pays non établi dans la noticeOrganisme public
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Calgary Laboratory Services pays non établi dans la noticeStructure de recherche
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California Department of Food and Agriculture pays non établi dans la noticeOrganisme public
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Czech Academy of Sciences pays non établi dans la noticeStructure de recherche
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Environmental Protection Agency Office of Research and Development pays non établi dans la noticeOrganisme public
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Research Triangle Park Foundation pays non établi dans la noticeOrganisation à but non lucratif
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National Taiwan University Institute of Food Science and Technology pays non établi dans la noticeUniversité ou école supérieure
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Institute of Food Science & Technology pays non établi dans la noticeOrganisation à but non lucratif
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College Park Human Foods Program pays non établi dans la noticeUniversité ou école supérieure
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Center for Analytical Chemistry pays non établi dans la noticeInstitution
United States Food and Drug Administration, Food and Drug Administration et Canadian Food Inspection Agency, avec 9 autres affiliations.
Une affiliation ne permet pas de déduire la nationalité d’un auteur.