Chairs: Jennifer Kirwan (Veterinary Medical University of Vienna (Vetmeduni)) and Renny Lan (Arkansas Children’s Nutrition Center and UAMS)

Ongoing activities:

As part of the overall mQACC initiative, an international working group has been formed with representatives from government, academic and commercial organizations to develop and promote consistent, meaningful and pragmatic community reporting standards in publications (and other documents) describing untargeted metabolomics studies (metabolic phenotyping/metabolomics) that detail the advisable quality assurance (QA) and quality control (QC) measures.  This represents part of a strategy to educate the research community about the importance of QA and QC in untargeted metabolomics and promote good practices.

Many groups have established their own QA/QC protocols; however, there is as yet little consensus as to how the methods and processes employed before, during and after data acquisition should be reported in publications. A consistent, meaningful and rational approach is necessary for the field to progress in a way that allows the community to gauge their effectiveness in practice and in the quality of the resulting data. The guidelines developed by this working group will represent a necessary step in defining best practices in order to obtain harmony for reporting standards engaging the community and publishers. We hope this will promote a vigorous discussion eventually achieving a broader consensus as to what, in the end, should be provided.

Anticipated deliverables:

• The initial deliverable will be a manuscript containing recommendations on the data to be included in publications to ensure that sufficient detail is provided on the instrumental analysis QA/QC practices used, together with a description of how the data derived from the QC samples were analyzed, assessed, accepted and interpreted.

• Additional publications are anticipated, as additional recommendations for other segments of the metabolomics study paradigm emerge based on developments in the methodology used in metabolomic studies as the field evolves.

• In addition to publications, these recommended reporting practices will be disseminated to the community via the interactive routes of workshops and conferences (training courses and oral/poster presentations). We will engage with journal editors, data repositories and grant awarding bodies to encourage adoption of these strategies as part of criteria for the acceptance process.

Chairs: Clay Davis (National Institute of Standards and Technology) and Raquel Cumeras (Institut de Recerca Biomèdica Catalunya Sud).

Ongoing activities:

The metabolomics community urgently needs reference and test materials that can be used for measurements across laboratories and data standardization from different instrumental platforms to ensure translation of biological discoveries. Accordingly, we are actively working to develop measurement designs and prototype materials that can be utilized across most, if not all, instrumentation platforms and employed for interlaboratory comparisons. Additionally, we are defining the measurement challenges that different types of reference and test materials have the potential to address, as well as establishing best use practices for test and reference materials.

Anticipated deliverables:

• A survey will be disseminated to more clearly define the test and reference material needs of the broader metabolomics community.

• A manuscript will follow that details the initial charge of the working group, and its current approach to enable the development of community-accessible reference and test materials for metabolomics.

Chairs: Srujana Golla (IQVIA, NY, USA) and Shaowei An (Westlake University)

Ongoing activities:

The metabolomics community requires a shared, explicit understanding of what constitutes appropriate and sufficient Quality Assurance (QA) practices across diverse experimental, computational, and reporting workflows. We are working on a coherent QA framework that emphasizes transparency, risk-based thinking, and evidence-based decision-making. A major focus is to clarify the distinction and interaction between QA and QC, and to define QA as a system-level, proactive component spanning experimental design, data generation, computational analysis, and reporting. In parallel, we aim to align QA concepts with existing metabolomics best practices and reporting standards, while keeping the framework practical and broadly applicable across laboratories.

Anticipated deliverables:

• A community-oriented QA perspective paper that outlines core QA principles, terminology, and a conceptual framework for metabolomics research.

• Follow-up documentation and guidance describing standardized and documentable QA practices that can be adopted, adapted, and extended by the metabolomics community in subsequent years.

Chairs: Corey Broeckling (Enveda, Boulder, CO) and Georgios Theodoridis (Aristotle University of Thessaloniki)

Ongoing Activities: Prior efforts reviewed the literature to determine the frequency and utility of pooled quality control samples in LC-MS based metabolomics. Our current efforts are directed toward describing the use of internal standards in mass spectrometry based metabolomics.

Anticipated Deliverables: Each effort results in survey data, describing the results of a questionnaire. Our current efforts will result in survey data on current literature, and a publication, describing (i) which, (ii) how frequently, and (ii) in what manner, internal standards are used.

Chairs: Brianna M. Garcia (Woods Hole Oceanographic Institution) and Goncalo Gouveia (Cornell University)

Ongoing activities:

The Community and Engagement Working Group (CEWG) was developed in early 2021 as a result of discussions derived from the mQACC 2020 priority-setting meeting. These discussions were focused on engagement with the scientific community and increasing the number and scientific diversity of the mQACC membership. The objectives of the working group are defined below and we will engage with other working groups to fulfil these objectives.

Objectives:

• To engage and support journals and data repositories in the reporting of QA and QC practices applied in untargeted metabolomics research.

• To engage with other working groups in mQACC to demonstrate coherence across mQACC.

• To engage with the metabolomics community to demonstrate why reporting QA and QC practices is important and to define how to report.

Anticipated deliverables:

• Greater engagement with the scientific community using electronic communication, including Twitter and LinkedIn.

• To engage with journal editors and data repositories in making QC reporting standards transparent and easily accessible. Defining how QC samples were applied and how data has been analyzed, which will be included with scientific paper submissions to scientific journals and data submissions to metabolomic repositories.

• Dissemination of mQACC goals, outcomes, and achievements by working collaboratively across mQACC working groups to communicate the collective impact of mQACC to the broader scientific community and the public through social media, publications, and other media.

Chairs: Dajana Vuckovic (Concordia University) and Victor Gonzalez-Ruiz (CEMBIO, Universidad CEU-San Pablo)

Ongoing activities:

The Best Practices Working Group was established in March 2019 to identify, catalog, harmonize and disseminate QA/QC best practices for untargeted metabolomics. As a starting point for defining best practices for untargeted metabolomics, we are actively identifying areas of common agreement amongst metabolomics practitioners. The first interaction took place at a Metabolomics Association of North America (MANA) 2019 workshop with live polling and facilitated discussion. We have since adapted this approach for the virtual world and are planning a series of interactive forums to accomplish our goals. Furthermore, we are developing a literature survey to extend the catalog of QA/QC best practices to include current practices across the reported literature. Harmonization and dissemination of best practices will be accomplished through close collaboration with the Reporting Standards Working Group.

Anticipated deliverables:

• A series of interactive workshops with live polling and facilitated discussions covering the breadth of QA/QC best practice topic areas.

• A literature survey is being developed to catalog QA/QC reported practices regarding the use of pooled QC samples for untargeted metabolomics.

• A manuscript will follow that identifies areas of common agreement among QA/QC best practices for the use of pooled QC samples (for LC-MS platforms) and highlights areas where harmonization is needed.

Chairs: Leo Cheng (Massachusetts General Hospital & Harvard Medical School) and Panteleimon Takis (University of Ioannina and Imperial College London)

Ongoing activities:

Many groups have established their own QA/QC protocols for NMR; however, there is as yet little consensus as to how the methods and processes employed before, during and after data acquisition should be reported in publications. A consistent, meaningful and rational approach is necessary for the field to progress in a way that allows the community to gauge their effectiveness in practice and in the quality of the resulting data. The guidelines developed by this working group will represent a necessary step in defining best practices in order to obtain harmony for reporting standards engaging the community and publishers.

Anticipated deliverables:

• Currently adminstering a survey of best practice in the NMR community to ascertain QA and QC implementation.

• The survey will be followed by a manuscript containing current QA/QC practices employed by the NMR community.