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Multilaboratory Collaborative Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Liquid Chromatography-High-Resolution Accurate Mass Spectrometry for Pesticide Screening in Fruits and Vegetables

Jon W. Wong 1 Jian Wang 2 James S. Chang 3, 4 Willis Chow 2 Roland Carlson 5 Łukasz Rajski 6 Amadeo Fernández-Alba 6 Randy Self 7 William Cooke 7 Christopher Lock 7 Gregory Mercer 7 Katerina Mastovska 8 John Schmitz 8 Lukas Vaclavik 8 Lingyun Li 9 Deepika Panawennage 9 Guo-Fang Pang 10 Heng Zhou 11 Shui Miao 11 Clare Ho 12 Tony Chong-Ho Lam 12 Yim-Bun Sze To 12 Paul Zomer 13 Yu-Ching Hung 14 Shu-Wei Lin Chia-Ding Liao Danny Culberson 15 Tameka Taylor 16 Yuansheng Wu 17 Dingyi Yu Poh Leong Lim Qiong Wu Jean-Paul Schirlé-Keller 18 Sheldon Williams Yoko Johnson Sara Nason 19 Michael Ammirata 19 Brian Eitzer 19 Michelle Willis 20 Shane Wyatt Soyoung Kwon 21, 22 Nayane Udawatte 22 Kandalama Priyasantha 22 Ping Wan 22 Michael Filigenzi 23 Erica Bakota 1 Mark Sumarah 24 Justin Renaud 24 Julien Parinet 25 Ronel Biré 25 Vincent Hort 25 Shristi Prakash 26 Michael Conway James Pyke 27 Dan-Hui Dorothy Yang 27 Wei Jia 28 Kai Zhang 1 Douglas Hayward 1 
Abstract : Nontarget data acquisition for target analysis (nDATA) workflows using liquid chromatography-high-resolution accurate mass (LC-HRAM) spectrometry, spectral screening software, and a compound database have generated interest because of their potential for screening of pesticides in foods. However, these procedures and particularly the instrument processing software need to be thoroughly evaluated before implementation in routine analysis. In this work, 25 laboratories participated in a collaborative study to evaluate an nDATA workflow on high moisture produce (apple, banana, broccoli, carrot, grape, lettuce, orange, potato, strawberry, and tomato). Samples were extracted in each laboratory by quick, easy, cheap, effective, rugged, and safe (QuEChERS), and data were acquired by ultrahigh-performance liquid chromatography (UHPLC) coupled to a high-resolution quadrupole Orbitrap (QOrbitrap) or quadrupole time-of-flight (QTOF) mass spectrometer operating in full-scan mass spectrometry (MS) data-independent tandem mass spectrometry (LC-FS MS/DIA MS/MS) acquisition mode. The nDATA workflow was evaluated using a restricted compound database with 51 pesticides and vendor processing software. Pesticide identifications were determined by retention time (tR, ±0.5 min relative to the reference retention times used in the compound database) and mass errors (δM) of the precursor (RTP, δM ≤ ±5 ppm) and product ions (RTPI, δM ≤ ±10 ppm). The elution profiles of all 51 pesticides were within ±0.5 min among 24 of the participating laboratories. Successful screening was determined by false positive and false negative rates of <5% in unfortified (pesticide-free) and fortified (10 and 100 μg/kg) produce matrices. Pesticide responses were dependent on the pesticide, matrix, and instrument. The false negative rates were 0.7 and 0.1% at 10 and 100 μg/kg, respectively, and the false positive rate was 1.1% from results of the participating LC-HRAM platforms. Further evaluation was achieved by providing produce samples spiked with pesticides at concentrations blinded to the laboratories. Twenty-two of the 25 laboratories were successful in identifying all fortified pesticides (0-7 pesticides ranging from 5 to 50 μg/kg) for each produce sample (99.7% detection rate). These studies provide convincing evidence that the nDATA comprehensive approach broadens the screening capabilities of pesticide analyses and provide a platform with the potential to be easily extended to a larger number of other chemical residues and contaminants in foods.
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Submitted on : Wednesday, July 13, 2022 - 9:56:52 AM
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Jon W. Wong, Jian Wang, James S. Chang, Willis Chow, Roland Carlson, et al.. Multilaboratory Collaborative Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Liquid Chromatography-High-Resolution Accurate Mass Spectrometry for Pesticide Screening in Fruits and Vegetables. Journal of Agricultural and Food Chemistry, American Chemical Society, 2021, 69 (44), pp.13200-13216. ⟨10.1021/acs.jafc.1c04437⟩. ⟨anses-03722038⟩



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