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Metabolomics 2023 workshop report: moving toward consensus on best QA/QC practices in LC-MS-based untargeted metabolomics

Authors: Mosley JDDunn WBKuligowski JLewis MRMonge MEUlmer Holland CVuckovic DZanetti KASchock TB


Affiliations

1 Center for Environmental Measurement and Modeling, Environmental Protection Agency, Athens, GA, USA.
2 Centre for Metabolomics Research, Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Biosciences Building, Crown Street, Liverpool, L69 7ZB, UK.
3 Neonatal Research Group, Health Research Institute La Fe, Avda. Fernando Abril Martorell 106, 46026, Valencia, Spain.
4 Bruker Life Sciences Mass Spectrometry, Bruker UK Ltd., Welland House, Longwood Close, Coventry, CV4 8AE, UK.
5 National Phenome Centre & Division of Systems Medicine, Department of Metabolism, Digestion & Reproduction, Imperial College London, Hammersmith Campus, London, W12 0NN, UK.
6 Centro de Investigaciones en Bionanociencias (CIBION), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Godoy Cruz 2390, C1425FQD, Ciudad de Buenos Aires, Argentina.
7 Eastern Laboratory, Office of Public Health Science (OPHS), Food Safety and Inspection Service (FSIS), U.S. Department of Agriculture (USDA), Athens, GA, 30605, USA.
8 Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal, QC, H4B 1R6, Canada.
9 Office of Nutrition Research, Division of Program Coordination, Planning, and Strategic Initiatives, Office of the Director, National Institutes of Health, Bethesda, MD, USA.
10 Chemical Sciences Division, National Institute of Standards and Technology (NIST), Charleston, SC, 29412, USA. tracey.schock@nist.gov.

Description

Introduction: During the Metabolomics 2023 conference, the Metabolomics Quality Assurance and Quality Control Consortium (mQACC) presented a QA/QC workshop for LC-MS-based untargeted metabolomics.

Objectives: The Best Practices Working Group disseminated recent findings from community forums and discussed aspects to include in a living guidance document.

Methods: Presentations focused on reference materials, data quality review, metabolite identification/annotation and quality assurance.

Results: Live polling results and follow-up discussions offered a broad international perspective on QA/QC practices.

Conclusions: Community input gathered from this workshop series is being used to shape the living guidance document, a continually evolving QA/QC best practices resource for metabolomics researchers.


Keywords: Data qualityLiquid chromatography-mass spectrometry (LC-MS)Metabolite annotationMetabolite identificationMetabolomicsQuality assuranceQuality control (QC) samplesReference materials


Links

PubMed: https://pubmed.ncbi.nlm.nih.gov/38980450/

DOI: 10.1007/s11306-024-02135-w