Improving the monitoring of multi-class pesticides in baby foods using QuEChERS-UHPLC-Q-TOF with automated identification based on MS/MS similarity algorithms

•Validation of HRMS method for the screening of 204 pesticides in baby foods.•Impact of detection criteria thresholds on false negatives and false positives rates.•Impact of a PIL and different MS/MS algorithms for identification.•Unequivocal identification of a pesticide in two samples using target...

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Published inFood chemistry Vol. 395; p. 133573
Main Authors Makni, Yassine, Diallo, Thierno, Guérin, Thierry, Parinet, Julien
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 30.11.2022
Elsevier
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Online AccessGet full text
ISSN0308-8146
1873-7072
1873-7072
DOI10.1016/j.foodchem.2022.133573

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Abstract •Validation of HRMS method for the screening of 204 pesticides in baby foods.•Impact of detection criteria thresholds on false negatives and false positives rates.•Impact of a PIL and different MS/MS algorithms for identification.•Unequivocal identification of a pesticide in two samples using targeted screening.•A flame retardant TCEP identified in two samples using suspect-screening approach. A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the two-buffered versions of QuEChERS and different purification procedures were studied. False negatives and false positives were determined using different thresholds mentioned in the literature on the retention time and accurate mass measurement detection criteria. To reach unequivocal identification, the fragmentation spectra of the pesticides were used. The information-dependant-acquisition (IDA) mode was optimized with a precursor-inclusion list (PIL) to limit the loss of MS/MS data. Then, the experimental fragmentation spectra were compared to those included in a homemade library, by assessing different MS/MS algorithms and similarity scores. The optimised method was validated according to SANTE/11312/2021 guidelines. 95% and 73% of the pesticides presented a screening detection limit (SDL) and a limit of identification (LOI) ≤ 0.1 mg.kg−1. One plasticizer was found in the investigated samples by a suspect-screening approach.
AbstractList •Validation of HRMS method for the screening of 204 pesticides in baby foods.•Impact of detection criteria thresholds on false negatives and false positives rates.•Impact of a PIL and different MS/MS algorithms for identification.•Unequivocal identification of a pesticide in two samples using targeted screening.•A flame retardant TCEP identified in two samples using suspect-screening approach. A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the two-buffered versions of QuEChERS and different purification procedures were studied. False negatives and false positives were determined using different thresholds mentioned in the literature on the retention time and accurate mass measurement detection criteria. To reach unequivocal identification, the fragmentation spectra of the pesticides were used. The information-dependant-acquisition (IDA) mode was optimized with a precursor-inclusion list (PIL) to limit the loss of MS/MS data. Then, the experimental fragmentation spectra were compared to those included in a homemade library, by assessing different MS/MS algorithms and similarity scores. The optimised method was validated according to SANTE/11312/2021 guidelines. 95% and 73% of the pesticides presented a screening detection limit (SDL) and a limit of identification (LOI) ≤ 0.1 mg.kg−1. One plasticizer was found in the investigated samples by a suspect-screening approach.
A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the two-buffered versions of QuEChERS and different purification procedures were studied. False negatives and false positives were determined using different thresholds mentioned in the literature on the retention time and accurate mass measurement detection criteria. To reach unequivocal identification, the fragmentation spectra of the pesticides were used. The information-dependant-acquisition (IDA) mode was optimized with a precursor-inclusion list (PIL) to limit the loss of MS/MS data. Then, the experimental fragmentation spectra were compared to those included in a homemade library, by assessing different MS/MS algorithms and similarity scores. The optimised method was validated according to SANTE/11312/2021 guidelines. 95% and 73% of the pesticides presented a screening detection limit (SDL) and a limit of identification (LOI) ≤ 0.1 mg.kg-1. One plasticizer was found in the investigated samples by a suspect-screening approach.A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the two-buffered versions of QuEChERS and different purification procedures were studied. False negatives and false positives were determined using different thresholds mentioned in the literature on the retention time and accurate mass measurement detection criteria. To reach unequivocal identification, the fragmentation spectra of the pesticides were used. The information-dependant-acquisition (IDA) mode was optimized with a precursor-inclusion list (PIL) to limit the loss of MS/MS data. Then, the experimental fragmentation spectra were compared to those included in a homemade library, by assessing different MS/MS algorithms and similarity scores. The optimised method was validated according to SANTE/11312/2021 guidelines. 95% and 73% of the pesticides presented a screening detection limit (SDL) and a limit of identification (LOI) ≤ 0.1 mg.kg-1. One plasticizer was found in the investigated samples by a suspect-screening approach.
A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the two-buffered versions of QuEChERS and different purification procedures were studied. False negatives and false positives were determined using different thresholds mentioned in the literature on the retention time and accurate mass measurement detection criteria. To reach unequivocal identification, the fragmentation spectra of the pesticides were used. The information-dependant-acquisition (IDA) mode was optimized with a precursor-inclusion list (PIL) to limit the loss of MS/MS data. Then, the experimental fragmentation spectra were compared to those included in a homemade library, by assessing different MS/MS algorithms and similarity scores. The optimised method was validated according to SANTE/11312/2021 guidelines. 95% and 73% ofthe pesticides presented a screening detection limit (SDL) and a limit of identification (LOI) ≤ 0.1 mg.kg-1. One plasticizer was found in the investigated samples by a suspect-screening approach.
A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the two-buffered versions of QuEChERS and different purification procedures were studied. False negatives and false positives were determined using different thresholds mentioned in the literature on the retention time and accurate mass measurement detection criteria. To reach unequivocal identification, the fragmentation spectra of the pesticides were used. The information-dependant-acquisition (IDA) mode was optimized with a precursor-inclusion list (PIL) to limit the loss of MS/MS data. Then, the experimental fragmentation spectra were compared to those included in a homemade library, by assessing different MS/MS algorithms and similarity scores. The optimised method was validated according to SANTE/11312/2021 guidelines. 95% and 73% of the pesticides presented a screening detection limit (SDL) and a limit of identification (LOI) ≤ 0.1 mg.kg⁻¹. One plasticizer was found in the investigated samples by a suspect-screening approach.
ArticleNumber 133573
Author Makni, Yassine
Diallo, Thierno
Guérin, Thierry
Parinet, Julien
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Snippet •Validation of HRMS method for the screening of 204 pesticides in baby foods.•Impact of detection criteria thresholds on false negatives and false positives...
A screening method was developed for the multi-residue analysis of pesticides in baby foods using QuEChERS and UHPLC-Q-TOF. For sample preparation, the...
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SubjectTerms Acquisition mode
Analytical chemistry
automation
Chemical Sciences
Detection
detection limit
Food and Nutrition
food chemistry
Identification
LC-HRMS
Life Sciences
Method validation
multiresidue analysis
plasticizers
Screening method
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Title Improving the monitoring of multi-class pesticides in baby foods using QuEChERS-UHPLC-Q-TOF with automated identification based on MS/MS similarity algorithms
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