PMID- 34709825
OWN - NLM
STAT- MEDLINE
DCOM- 20211111
LR  - 20220107
IS  - 1520-5118 (Electronic)
IS  - 0021-8561 (Linking)
VI  - 69
IP  - 44
DP  - 2021 Nov 10
TI  - 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.
PG  - 13200-13216
LID - 10.1021/acs.jafc.1c04437 [doi]
AB  - 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 (t(R), +/-0.5 min relative to the reference retention 
      times used in the compound database) and mass errors (delta(M)) of the precursor 
      (RTP, delta(M) </= +/-5 ppm) and product ions (RTPI, delta(M) </= +/-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 
      mug/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 
      mug/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 mug/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.
FAU - Wong, Jon W
AU  - Wong JW
AUID- ORCID: 0000-0003-0116-2880
AD  - Center for Food Safety and Applied Nutrition, U.S. Food and Drug Administration, 
      5001 Campus Drive, College Park, Maryland 20740, United States.
FAU - Wang, Jian
AU  - Wang J
AUID- ORCID: 0000-0001-5402-1219
AD  - Calgary Laboratory, Canadian Food Inspection Agency, 3650 36th Street Northwest, 
      Calgary, Alberta T2L 2L1, Canada.
FAU - Chang, James S
AU  - Chang JS
AD  - ThermoFisher Scientific, 355 River Oaks Parkway, San Jose, California 95134, 
      United States.
AD  - Institute of Food Science and Technology, National Taiwan University, Taipei City 
      10617, Taiwan.
FAU - Chow, Willis
AU  - Chow W
AD  - Calgary Laboratory, Canadian Food Inspection Agency, 3650 36th Street Northwest, 
      Calgary, Alberta T2L 2L1, Canada.
FAU - Carlson, Roland
AU  - Carlson R
AD  - Center for Analytical Chemistry, California Department of Food and Agriculture, 
      3292 Meadowview Road, Sacramento, California 95832, United States.
FAU - Rajski, Lukasz
AU  - Rajski L
AD  - European Union Reference Laboratory for Pesticide Residues in Fruits and 
      Vegetables, University of Almeria, Agrifood Campus of International Excellence 
      (ceiA3), Ctra. Sacramento S/N, La Canada de San Urbano, 40120 Almeria, Spain.
FAU - Fernandez-Alba, Amadeo R
AU  - Fernandez-Alba AR
AUID- ORCID: 0000-0002-9715-3489
AD  - European Union Reference Laboratory for Pesticide Residues in Fruits and 
      Vegetables, University of Almeria, Agrifood Campus of International Excellence 
      (ceiA3), Ctra. Sacramento S/N, La Canada de San Urbano, 40120 Almeria, Spain.
FAU - Self, Randy
AU  - Self R
AUID- ORCID: 0000-0001-8806-6546
AD  - Pacific Northwest Laboratory, Office of Regulatory Affairs, U.S. Food and Drug 
      Administration, 22201 23rd Drive SE, Bothell, Washington 98021, United States.
FAU - Cooke, William K
AU  - Cooke WK
AD  - Pacific Northwest Laboratory, Office of Regulatory Affairs, U.S. Food and Drug 
      Administration, 22201 23rd Drive SE, Bothell, Washington 98021, United States.
FAU - Lock, Christopher M
AU  - Lock CM
AD  - Pacific Northwest Laboratory, Office of Regulatory Affairs, U.S. Food and Drug 
      Administration, 22201 23rd Drive SE, Bothell, Washington 98021, United States.
FAU - Mercer, Gregory E
AU  - Mercer GE
AD  - Pacific Northwest Laboratory, Office of Regulatory Affairs, U.S. Food and Drug 
      Administration, 22201 23rd Drive SE, Bothell, Washington 98021, United States.
FAU - Mastovska, Katerina
AU  - Mastovska K
AD  - Eurofins Food Chemistry Testing, 6304 Ronald Reagan Avenue, Madison, Wisconsin 
      53704, United States.
FAU - Schmitz, John
AU  - Schmitz J
AD  - Eurofins Food Chemistry Testing, 6304 Ronald Reagan Avenue, Madison, Wisconsin 
      53704, United States.
FAU - Vaclavik, Lukas
AU  - Vaclavik L
AD  - Eurofins Food Chemistry Testing, 6304 Ronald Reagan Avenue, Madison, Wisconsin 
      53704, United States.
FAU - Li, Lingyun
AU  - Li L
AD  - Wadsworth Center, New York State Department of Health, Empire State Plaza, 
      Albany, New York 12237, United States.
FAU - Panawennage, Deepika
AU  - Panawennage D
AD  - Wadsworth Center, New York State Department of Health, Empire State Plaza, 
      Albany, New York 12237, United States.
FAU - Pang, Guo-Fang
AU  - Pang GF
AD  - Chinese Academy of Inspection and Quarantine, No. 11 Ronghua Nanlu, Beijing 
      Economic Technological Development Area, Beijing 100176, People's Republic of 
      China.
FAU - Zhou, Heng
AU  - Zhou H
AD  - National Medical Products Administration Key Laboratory for Quality Control of 
      Traditional Chinese Medicine, Shanghai Institute for Food and Drug Control, 1500 
      Zhangheng Road, Shanghai 201203, People's Republic of China.
FAU - Miao, Shui
AU  - Miao S
AD  - National Medical Products Administration Key Laboratory for Quality Control of 
      Traditional Chinese Medicine, Shanghai Institute for Food and Drug Control, 1500 
      Zhangheng Road, Shanghai 201203, People's Republic of China.
FAU - Ho, Clare
AU  - Ho C
AD  - Government Laboratory, Analytical and Advisory Services Division, 7/F, Ho Man Tin 
      Government Offices, 88 Chung Hau Street, Ho Man Tin, Kowloon, Hong Kong Special 
      Administrative Region, People's Republic of China.
FAU - Lam, Tony Chong-Ho
AU  - Lam TC
AD  - Government Laboratory, Analytical and Advisory Services Division, 7/F, Ho Man Tin 
      Government Offices, 88 Chung Hau Street, Ho Man Tin, Kowloon, Hong Kong Special 
      Administrative Region, People's Republic of China.
FAU - To, Yim-Bun Sze
AU  - To YS
AD  - Government Laboratory, Analytical and Advisory Services Division, 7/F, Ho Man Tin 
      Government Offices, 88 Chung Hau Street, Ho Man Tin, Kowloon, Hong Kong Special 
      Administrative Region, People's Republic of China.
FAU - Zomer, Paul
AU  - Zomer P
AD  - Wageningen Food Safety Research, Wageningen University and Research, P.O. Box 
      230, 6708 AE Wageningen, The Netherlands.
FAU - Hung, Yu-Ching
AU  - Hung YC
AD  - Division of Research and Analysis, Taiwan Food and Drug Administration, 161-2 
      Kunyang Street, Nangang, Taipei 11561, Taiwan.
FAU - Lin, Shu-Wei
AU  - Lin SW
AD  - Division of Research and Analysis, Taiwan Food and Drug Administration, 161-2 
      Kunyang Street, Nangang, Taipei 11561, Taiwan.
FAU - Liao, Chia-Ding
AU  - Liao CD
AD  - Division of Research and Analysis, Taiwan Food and Drug Administration, 161-2 
      Kunyang Street, Nangang, Taipei 11561, Taiwan.
FAU - Culberson, Danny
AU  - Culberson D
AD  - North Carolina Department of Agriculture and Consumer Services, 4000 Reedy Creek 
      Road, Raleigh, North Carolina 27607, United States.
FAU - Taylor, Tameka
AU  - Taylor T
AD  - Analytical Chemistry Laboratory, Office of Pesticide Programs, US Environmental 
      Protection Agency, 701 Mapes Road, Ft. Meade, Maryland 20755-5350, United States.
FAU - Wu, Yuansheng
AU  - Wu Y
AD  - National Centre for Food Science, Singapore Food Agency, 10 Perahu Road, 
      Singapore 718837.
FAU - Yu, Dingyi
AU  - Yu D
AD  - National Centre for Food Science, Singapore Food Agency, 10 Perahu Road, 
      Singapore 718837.
FAU - Lim, Poh Leong
AU  - Lim PL
AD  - National Centre for Food Science, Singapore Food Agency, 10 Perahu Road, 
      Singapore 718837.
FAU - Wu, Qiong
AU  - Wu Q
AD  - National Centre for Food Science, Singapore Food Agency, 10 Perahu Road, 
      Singapore 718837.
FAU - Schirle-Keller, Jean-Paul X
AU  - Schirle-Keller JX
AD  - Laboratory Services Division, Minnesota Department of Agriculture, 601 North 
      Robert Street, St. Paul, Minnesota 55155-2531, United States.
FAU - Williams, Sheldon M
AU  - Williams SM
AD  - Laboratory Services Division, Minnesota Department of Agriculture, 601 North 
      Robert Street, St. Paul, Minnesota 55155-2531, United States.
FAU - Johnson, Yoko S
AU  - Johnson YS
AD  - Laboratory Services Division, Minnesota Department of Agriculture, 601 North 
      Robert Street, St. Paul, Minnesota 55155-2531, United States.
FAU - Nason, Sara L
AU  - Nason SL
AUID- ORCID: 0000-0002-3866-6399
AD  - Connecticut Agricultural Experiment Station, 123 Huntington Street, New Haven, 
      Connecticut 06511, United States.
FAU - Ammirata, Michael
AU  - Ammirata M
AD  - Connecticut Agricultural Experiment Station, 123 Huntington Street, New Haven, 
      Connecticut 06511, United States.
FAU - Eitzer, Brian D
AU  - Eitzer BD
AUID- ORCID: 0000-0001-7760-6893
AD  - Connecticut Agricultural Experiment Station, 123 Huntington Street, New Haven, 
      Connecticut 06511, United States.
FAU - Willis, Michelle
AU  - Willis M
AD  - Virginia Division of Consolidated Laboratory Services, 600 5th Street, Richmond, 
      Virginia 23219, United States.
FAU - Wyatt, Shane
AU  - Wyatt S
AD  - Virginia Division of Consolidated Laboratory Services, 600 5th Street, Richmond, 
      Virginia 23219, United States.
FAU - Kwon, SoYoung
AU  - Kwon S
AD  - Pesticide Laboratories at the Office of Indiana State Chemist, 175 South 
      University Street, West Lafayette, Indiana 47907, United States.
FAU - Udawatte, Nayane
AU  - Udawatte N
AD  - Pesticide Laboratories at the Office of Indiana State Chemist, 175 South 
      University Street, West Lafayette, Indiana 47907, United States.
FAU - Priyasantha, Kandalama
AU  - Priyasantha K
AD  - Pesticide Laboratories at the Office of Indiana State Chemist, 175 South 
      University Street, West Lafayette, Indiana 47907, United States.
FAU - Wan, Ping
AU  - Wan P
AD  - Pesticide Laboratories at the Office of Indiana State Chemist, 175 South 
      University Street, West Lafayette, Indiana 47907, United States.
FAU - Filigenzi, Michael S
AU  - Filigenzi MS
AD  - California Animal Health and Food Safety Laboratory, University of California, 
      Davis, 620 West Health Sciences Drive, Davis, California 95616, United States.
FAU - Bakota, Erica L
AU  - Bakota EL
AD  - Kansas City Laboratory, Office of Regulatory Affairs, U.S. Food and Drug 
      Administration, 11510 West 80th Street, Lenexa, Kansas 66214, United States.
FAU - Sumarah, Mark W
AU  - Sumarah MW
AD  - Agriculture and Agri-Food Canada, 1391 Sandford Street, London, Ontario N5V 4T3, 
      Canada.
FAU - Renaud, Justin B
AU  - Renaud JB
AD  - Agriculture and Agri-Food Canada, 1391 Sandford Street, London, Ontario N5V 4T3, 
      Canada.
FAU - Parinet, Julien
AU  - Parinet J
AD  - Laboratory for Food Safety, ANSES, Universite Paris-Est, F-94701 Maisons-Alfort, 
      France.
FAU - Bire, Ronel
AU  - Bire R
AD  - Laboratory for Food Safety, ANSES, Universite Paris-Est, F-94701 Maisons-Alfort, 
      France.
FAU - Hort, Vincent
AU  - Hort V
AD  - Laboratory for Food Safety, ANSES, Universite Paris-Est, F-94701 Maisons-Alfort, 
      France.
FAU - Prakash, Shristi
AU  - Prakash S
AD  - OMIC USA Inc., 3344 Northwest Industrial Street, Portland, Oregon 97210, United 
      States.
FAU - Conway, Michael
AU  - Conway M
AD  - OMIC USA Inc., 3344 Northwest Industrial Street, Portland, Oregon 97210, United 
      States.
FAU - Pyke, James S
AU  - Pyke JS
AD  - Agilent Technologies Inc., 5301 Stevens Creek Boulevard, Santa Clara, California 
      95051, United States.
FAU - Yang, Dan-Hui Dorothy
AU  - Yang DD
AD  - Agilent Technologies Inc., 5301 Stevens Creek Boulevard, Santa Clara, California 
      95051, United States.
FAU - Jia, Wei
AU  - Jia W
AUID- ORCID: 0000-0001-5573-9361
AD  - School of Food and Biological Engineering, Shaanxi University of Science and 
      Technology, Xi'an 710021, People's Republic of China.
FAU - Zhang, Kai
AU  - Zhang K
AUID- ORCID: 0000-0001-5668-9458
AD  - Center for Food Safety and Applied Nutrition, U.S. Food and Drug Administration, 
      5001 Campus Drive, College Park, Maryland 20740, United States.
FAU - Hayward, Douglas G
AU  - Hayward DG
AD  - Center for Food Safety and Applied Nutrition, U.S. Food and Drug Administration, 
      5001 Campus Drive, College Park, Maryland 20740, United States.
LA  - eng
GR  - U18 FD005523/FD/FDA HHS/United States
PT  - Journal Article
DEP - 20211028
PL  - United States
TA  - J Agric Food Chem
JT  - Journal of agricultural and food chemistry
JID - 0374755
RN  - 0 (Pesticide Residues)
RN  - 0 (Pesticides)
SB  - IM
MH  - Chromatography, High Pressure Liquid
MH  - Chromatography, Liquid
MH  - Food Contamination/analysis
MH  - Fruit/chemistry
MH  - *Pesticide Residues/analysis
MH  - *Pesticides/analysis
MH  - Tandem Mass Spectrometry
MH  - Vegetables
MH  - Workflow
OTO - NOTNLM
OT  - data-independent acquisition (DIA)
OT  - liquid chromatography-high-resolution accurate mass (LC-HRAM) spectrometry
OT  - nontarget data acquisition for target analysis (nDATA)
OT  - pesticides
OT  - quadrupole Orbitrap (QOrbitrap)
OT  - quadrupole time-of-flight (QTOF)
OT  - quick, easy, cheap, effective, rugged, and safe (QuEChERS)
EDAT- 2021/10/29 06:00
MHDA- 2021/11/12 06:00
CRDT- 2021/10/28 17:13
PHST- 2021/10/29 06:00 [pubmed]
PHST- 2021/11/12 06:00 [medline]
PHST- 2021/10/28 17:13 [entrez]
AID - 10.1021/acs.jafc.1c04437 [doi]
PST - ppublish
SO  - J Agric Food Chem. 2021 Nov 10;69(44):13200-13216. doi: 10.1021/acs.jafc.1c04437. 
      Epub 2021 Oct 28.