Analytical and Bioanalytical Chemistry

, Volume 411, Issue 7, pp 1421–1431 | Cite as

Non-target data acquisition for target analysis (nDATA) of 845 pesticide residues in fruits and vegetables using UHPLC/ESI Q-Orbitrap

  • Jian WangEmail author
  • Willis Chow
  • Jon W. Wong
  • Daniel Leung
  • James Chang
  • Mengmeng Li
Research Paper


A non-target data acquisition for target analysis (nDATA) workflow based on accurate mass measurements using UHPLC/ESI Q-Orbitrap full MS-data-independent acquisition and a compound database was developed to screen pesticide residues in fruit and vegetable samples. The compound database of 845 pesticides was built from dd-MS2 (data-dependent acquisition) product ion spectral data and LC retention times of individual pesticide standards. MS2 spectra of samples were acquired using multiplexing data-independent acquisition (mDIA) and variable data-independent acquisition (vDIA). Screening of pesticides in samples was based on either the retention time (± 0.5 min) and the mass accuracy (± 5 ppm) of a precursor (RTP by full MS) or the retention time (± 0.5 min) and the mass accuracy (± 5 ppm) of a precursor and its fragment ion (RTFI by full MS/DIA). In validation studies involving mDIA and vDIA analysis of 10 fruits and vegetables spiked with pesticides prior to QuEChERS sample preparation, RTP correctly found up to 765 and 796 pesticides at 10 and 100 μg/kg, respectively, whereas RTFI correctly identified up to 729 and 764 pesticides at the same respective concentrations. UHPLC/ESI Q-Orbitrap full MS/mDIA or vDIA proved to be a comprehensive detection technique and has potential for pesticide residue screening in fruits and vegetables.

Graphical Abstract


UHPLC/ESI Q-Orbitrap Pesticide residues Multiplexing data-independent acquisition (mDIA) Variable data-independent acquisition (vDIA) nDATA 



The authors would like to acknowledge the United States Environmental Protection Agency National Pesticide Standard Repository for providing some of the pesticide standards required to build the pesticide compound database. The work was a result of a collaborative research agreement between the Canadian Food Inspection Agency and the United States Food and Drug Administration.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

216_2019_1581_MOESM1_ESM.pdf (644 kb)
ESM 1 (PDF 643 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Calgary LaboratoryCanadian Food Inspection AgencyCalgaryCanada
  2. 2.Center for Food Safety and Applied NutritionUS Food and Drug AdministrationCollege ParkUSA
  3. 3.ThermoFisher ScientificSan JoseUSA
  4. 4.Henan University of TechnologyZhengzhouChina

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