Non-Targeted Analysis Study Reporting Tool: A New Framework to Improve Reproducibility and Transparency - Abstract
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Non-targeted analysis (NTA) mass spectrometry methods are increasingly used in diverse fields such as medicine, food science, and environmental health science. Varied research goals have given rise to many complex and distinctive NTA workflows that support specific user needs. Current guidance addresses only limited elements of NTA reporting, and there remains no universal, widely accepted reporting standards for NTA studies. To address this need, the Benchmarking and Publications for Non-Targeted Analysis (BP4NTA) working group developed the NTA Study Reporting Tool (SRT), the first easy-to-use, interdisciplinary framework for comprehensive NTA methods and results reporting. The SRT is organized by study chronology, relying on a structure of sections, categories, and sub-categories, with assigned scores and accompanying rationales based on the quality of reporting in each sub-category. The SRT encompasses all aspects of NTA study design, data acquisition, data processing and analysis methods, data outputs, and quality assurance/quality control (QA/QC) metrics. Using a preliminary version of the SRT, eleven NTA practitioners reviewed eight published manuscripts covering environmental, food, and health-based exposomic applications. During this evaluation, three scoring systems were assessed. Reviewer feedback directed an evolution of the SRT to resolve ambiguity, address coverage gaps, and select a final scoring system. Evaluation results highlighted NTA areas where current reporting practices need significant improvement, most prominently QA/QC metrics. Scores assigned in the two SRT sub-categories assessing QA/QC metrics were both lower and more variable than scores assigned in other SRT sub-categories. Importantly, 72% of scores self-assigned by authors of the evaluated manuscripts fell within the range of triplicate peer-assigned scores, indicating the SRT offers a functional and valid framework to evaluate the reporting quality of key NTA study aspects. The SRT will be available on the BP4NTA website (www.nontargetedanalysis.org/SRT), allowing community access/use and facilitating its continued evolution based on user feedback and future NTA research needs. Widespread implementation is anticipated to improve the efficiency and rigor of NTA study design and review (for manuscripts and proposals), and ultimately, encourage the scientific transparency necessary for utilization of NTA study data by risk assessment and regulatory communities.