High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) methods have broadened the chemical lens through which researchers examine complex samples. Despite increasing refinement of instrumentation and workflows, universally accepted reporting standards for NTA studies have yet to be realized. Currently, proposed benchmarks address only specific elements of NTA reporting – most notably, confidence in compound identification. While critically important, such guidance is limited in scope (relative to an entire NTA workflow) and therefore insufficient to ensure scientific transparency and reproducibility. To address the need for standardized reporting criteria, the Benchmarking and Publications for Non-Targeted Analysis (BP4NTA) working group developed the NTA Study Reporting Tool (SRT), the first easy-to-use approach for rigorous evaluation of NTA reporting practices. The SRT is organized by NTA study chronology and contains 13 sub-categories for scoring that cover all aspects of study design; data acquisition, analysis methods, and outputs; and quality assurance/quality control metrics. To test the SRT, eleven NTA practitioners applied it to evaluate the quality of reporting in eight published manuscripts covering environmental, food, and health-based exposomic applications. Results highlighted NTA areas where current reporting practices need significant improvement and demonstrated that the SRT provides a valid framework for evaluating NTA reporting quality. In fact, 70% of scores self-assigned by authors of the evaluated manuscripts fell within the range of peer-assigned scores, indicating that future use of the SRT will further strengthen reporting practices. Reviewer feedback directed an evolution of the SRT to resolve ambiguity and coverage gaps. It further helped refine a final scoring system that provides an accessible and objective appraisal of overall study reporting quality. Widespread implementation of the SRT is anticipated to improve the efficiency and rigor of NTA study design and review, and ultimately, lend credence to NTA applications within both research and regulatory arenas.

Non-targeted analysis study reporting tool (SRT): A new framework to improve reproducibility and transparency

ACS Spring Meeting 2021

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