An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

Benjamin J Place¹, Elin M Ulrich², Jonathan K Challis³, Alex Chao², Bowen Du⁴, Kristin Favela⁵, Yong-Lai Feng⁶, Christine M Fisher⁷, Piero Gardinali⁸, Alan Hood⁹, Ann M Knolhoff⁷, Andrew D McEachran¹⁰, Sara L Nason¹¹, Seth R Newton², Brian Ng⁸, Jamie Nuñez¹², Katherine T Peter¹³, Allison L Phillips¹⁴, Natalia Quinete⁸, Ryan Renslow¹², Jon R Sobus², Eric M Sussman⁹, Benedikt Warth¹⁵, Samanthi Wickramasekara⁹, Antony J Williams²

Affiliations

¹ National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.
² U.S. Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, Research Triangle Park, North Carolina 27711, United States.
³ Toxicology Centre, University of Saskatchewan, Saskatoon, Canada S7N 5B3.
⁴ Southern California Coastal Water Research Project Authority, Costa Mesa, California 92626, United States.
⁵ Southwest Research Institute, San Antonio, Texas 78238, United States.
⁶ Exposure and Biomonitoring Division, Environmental Health Science and Research Bureau, Health Canada, Ottawa, Ontario, Canada K1A 0K9.
⁷ U.S. Food and Drug Administration, Center for Food Safety and Applied Nutrition, College Park, Maryland 20740, United States.
⁸ Institute of Environment & Department of Chemistry and Biochemistry, Florida International University, North Miami, Florida 33181, United States.
⁹ U.S. Food and Drug Administration, Center for Devices and Radiological Health, Silver Spring, Maryland 20993, United States.
¹⁰ Agilent Technologies, Inc. Santa Clara, California 95051, United States.
¹¹ Connecticut Agricultural Experiment Station, New Haven, Connecticut 06511, United States.
¹² Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
¹³ National Institute of Standards and Technology, Charleston, South Carolina 29412, United States.
¹⁴ U.S. Environmental Protection Agency, Office of Research and Development, Center for Public Health and Environmental Assessment, Research Triangle Park, North Carolina 27711, United States.
¹⁵ Department of Food Chemistry and Toxicology, Faculty of Chemistry, University of Vienna, 1090 Vienna, Austria.

PMID: 34842413
PMCID: PMC8848292
DOI: 10.1021/acs.analchem.1c02660

An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

Benjamin J Place et al. Anal Chem. 2021.

. 2021 Dec 14;93(49):16289-16296.

doi: 10.1021/acs.analchem.1c02660. Epub 2021 Nov 29.

Authors

Affiliations

¹ National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.
² U.S. Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, Research Triangle Park, North Carolina 27711, United States.
³ Toxicology Centre, University of Saskatchewan, Saskatoon, Canada S7N 5B3.
⁴ Southern California Coastal Water Research Project Authority, Costa Mesa, California 92626, United States.
⁵ Southwest Research Institute, San Antonio, Texas 78238, United States.
⁶ Exposure and Biomonitoring Division, Environmental Health Science and Research Bureau, Health Canada, Ottawa, Ontario, Canada K1A 0K9.
⁷ U.S. Food and Drug Administration, Center for Food Safety and Applied Nutrition, College Park, Maryland 20740, United States.
⁸ Institute of Environment & Department of Chemistry and Biochemistry, Florida International University, North Miami, Florida 33181, United States.
⁹ U.S. Food and Drug Administration, Center for Devices and Radiological Health, Silver Spring, Maryland 20993, United States.
¹⁰ Agilent Technologies, Inc. Santa Clara, California 95051, United States.
¹¹ Connecticut Agricultural Experiment Station, New Haven, Connecticut 06511, United States.
¹² Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
¹³ National Institute of Standards and Technology, Charleston, South Carolina 29412, United States.
¹⁴ U.S. Environmental Protection Agency, Office of Research and Development, Center for Public Health and Environmental Assessment, Research Triangle Park, North Carolina 27711, United States.
¹⁵ Department of Food Chemistry and Toxicology, Faculty of Chemistry, University of Vienna, 1090 Vienna, Austria.

PMID: 34842413
PMCID: PMC8848292
DOI: 10.1021/acs.analchem.1c02660

Abstract

Non-targeted analysis (NTA) encompasses a rapidly evolving set of mass spectrometry techniques aimed at characterizing the chemical composition of complex samples, identifying unknown compounds, and/or classifying samples, without prior knowledge regarding the chemical content of the samples. Recent advances in NTA are the result of improved and more accessible instrumentation for data generation and analysis tools for data evaluation and interpretation. As researchers continue to develop NTA approaches in various scientific fields, there is a growing need to identify, disseminate, and adopt community-wide method reporting guidelines. In 2018, NTA researchers formed the Benchmarking and Publications for Non-Targeted Analysis Working Group (BP4NTA) to address this need. Consisting of participants from around the world and representing fields ranging from environmental science and food chemistry to 'omics and toxicology, BP4NTA provides resources addressing a variety of challenges associated with NTA. Thus far, BP4NTA group members have aimed to establish a consensus on NTA-related terms and concepts and to create consistency in reporting practices by providing resources on a public Web site, including consensus definitions, reference content, and lists of available tools. Moving forward, BP4NTA will provide a setting for NTA researchers to continue discussing emerging challenges and contribute to additional harmonization efforts.

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Figures

**Figure 1.**
Google Scholar trend analysis with two sets of search terms: 1) “nontarget analysis” OR “nontargeted analysis” OR “non-targeted analysis” OR “non-targeted screening” OR “nontargeted screening” AND “mass spectrometry” (bottom; blue striped) and 2) “untargeted screening” OR “untargeted analysis” AND “mass spectrometry”(top; orange solid). The search analysis was performed on February 8^th, 2021.

**Figure 2.**
Screen shot of the Additional Resources/Software Tools page of the BP4NTA website showing the website’s main menu (top) and a list of NTA software that is available for NTA researchers to explore (access date: 11/10/2021).

See this image and copyright information in PMC

References

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An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

Affiliations

An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

Authors

Affiliations

Abstract

Figures

References

Publication types

MeSH terms

Grants and funding

LinkOut - more resources

Full Text Sources

Research Materials