Reference materials for MS-based untargeted metabolomics and lipidomics: a review by the metabolomics quality assurance and quality control consortium (mQACC)

Katrice A Lippa; Juan J Aristizabal-Henao; Richard D Beger; John A Bowden; Corey Broeckling; Chris Beecher; W Clay Davis; Warwick B Dunn; Roberto Flores; Royston Goodacre; Gonçalo J Gouveia; Amy C Harms; Thomas Hartung; Christina M Jones; Matthew R Lewis; Ioanna Ntai; Andrew J Percy; Dan Raftery; Tracey B Schock; Jinchun Sun; Georgios Theodoridis; Fariba Tayyari; Federico Torta; Candice Z Ulmer; Ian Wilson; Baljit K Ubhi

doi:10.1007/s11306-021-01848-6

Reference materials for MS-based untargeted metabolomics and lipidomics: a review by the metabolomics quality assurance and quality control consortium (mQACC)

Metabolomics. 2022 Apr 9;18(4):24. doi: 10.1007/s11306-021-01848-6.

Authors

Katrice A Lippa¹, Juan J Aristizabal-Henao^{2

3}, Richard D Beger⁴, John A Bowden², Corey Broeckling⁵, Chris Beecher⁶, W Clay Davis⁷, Warwick B Dunn⁸, Roberto Flores⁹, Royston Goodacre¹⁰, Gonçalo J Gouveia¹¹, Amy C Harms¹², Thomas Hartung¹³, Christina M Jones¹, Matthew R Lewis¹⁴, Ioanna Ntai¹⁵, Andrew J Percy¹⁶, Dan Raftery¹⁷, Tracey B Schock⁷, Jinchun Sun⁴, Georgios Theodoridis¹⁸, Fariba Tayyari¹⁹, Federico Torta²⁰, Candice Z Ulmer²¹, Ian Wilson²², Baljit K Ubhi²³

Affiliations

¹ Chemical Sciences Division, National Institute of Standards and Technology (NIST), Gaithersburg, MD, 20899, USA.
² Department of Physiological Sciences, Center for Environmental and Human Toxicology, College of Veterinary Medicine, University of Florida, Gainesville, FL, 32610, USA.
³ BERG LLC, 500 Old Connecticut Path, Building B, 3rd Floor, Framingham, MA, 01710, USA.
⁴ Division of Systems Biology, National Center for Toxicological Research, U.S. Food and Drug Administration (FDA), Jefferson, AR, 72079, USA.
⁵ Analytical Resources Core: Bioanalysis and Omics Center, Colorado State University, Fort Collins, CO, 80523, USA.
⁶ IROA Technologies, Chapel Hill, NC, 27517, USA.
⁷ Chemical Sciences Division, National Institute of Standards and Technology (NIST), Charleston, SC, 29412, USA.
⁸ School of Biosciences, Institute of Metabolism and Systems Research and Phenome Centre Birmingham, University of Birmingham, Birmingham, B15, 2TT, UK.
⁹ Division of Program Coordination, Planning and Strategic Initiatives, Office of Nutrition Research, Office of the Director, National Institutes of Health (NIH), Bethesda, MD, 20892, USA.
¹⁰ Department of Biochemistry and Systems Biology, Institute of Systems, Molecular and Integrative Biology, University of Liverpool, BioSciences Building, Crown St., Liverpool, L69 7ZB, UK.
¹¹ Department of Biochemistry and Molecular Biology, University of Georgia, Athens, GA, 30602, USA.
¹² Biomedical Metabolomics Facility Leiden, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
¹³ Bloomberg School of Public Health, Environmental Health and Engineering, Johns Hopkins University, Baltimore, MD, 21205, USA.
¹⁴ National Phenome Centre, Imperial College London, London, SW7 2AZ, UK.
¹⁵ Thermo Fisher Scientific, San Jose, CA, 95134, USA.
¹⁶ Cambridge Isotope Laboratories, Inc., Tewksbury, MA, 01876, USA.
¹⁷ Northwest Metabolomics Research Center, University of Washington, Seattle, WA, 98109, USA.
¹⁸ Department of Chemistry, Aristotle University, 54124, Thessaloniki, Greece.
¹⁹ Department of Internal Medicine, University of Iowa, Iowa City, IA, 52242, USA.
²⁰ Centre for Life Sciences, National University of Singapore, 28 Medical Drive, Singapore, 117456, Singapore.
²¹ Centers for Disease Control and Prevention (CDC), Atlanta, GA, 30341, USA.
²² Computational & Systems Medicine, Imperial College, Exhibition Rd, London, SW7 2AZ, UK.
²³ MOBILion Systems Inc., 4 Hillman Drive Suite 130, Chadds Ford, PA, 19317, USA. drbkubhi@gmail.com.

Abstract

Introduction: The metabolomics quality assurance and quality control consortium (mQACC) is enabling the identification, development, prioritization, and promotion of suitable reference materials (RMs) to be used in quality assurance (QA) and quality control (QC) for untargeted metabolomics research.

Objectives: This review aims to highlight current RMs, and methodologies used within untargeted metabolomics and lipidomics communities to ensure standardization of results obtained from data analysis, interpretation and cross-study, and cross-laboratory comparisons. The essence of the aims is also applicable to other 'omics areas that generate high dimensional data.

Results: The potential for game-changing biochemical discoveries through mass spectrometry-based (MS) untargeted metabolomics and lipidomics are predicated on the evolution of more confident qualitative (and eventually quantitative) results from research laboratories. RMs are thus critical QC tools to be able to assure standardization, comparability, repeatability and reproducibility for untargeted data analysis, interpretation, to compare data within and across studies and across multiple laboratories. Standard operating procedures (SOPs) that promote, describe and exemplify the use of RMs will also improve QC for the metabolomics and lipidomics communities.

Conclusions: The application of RMs described in this review may significantly improve data quality to support metabolomics and lipidomics research. The continued development and deployment of new RMs, together with interlaboratory studies and educational outreach and training, will further promote sound QA practices in the community.

Keywords: Certified reference materials; Internal standards; Lipidomics; Mass spectrometry; Metabolomics; Metabolomics quality assurance and quality control consortium (mQACC); Reference materials; Untargeted analysis.

Publication types

Review

MeSH terms

Lipidomics*
Mass Spectrometry / methods
Metabolomics* / methods
Quality Control
Reproducibility of Results