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Approaches for Assessing Performance of High-Resolution Mass Spectrometry-Based Non-Targeted Analysis Methods (FDA)
Citation:
Fisher, C., K. Peter, S. Newton, J. Sobus, AND A. Schaub. Approaches for Assessing Performance of High-Resolution Mass Spectrometry-Based Non-Targeted Analysis Methods (FDA). FDA, CDRH, and Others, Virtual, Virtual, February 23, 2022. https://doi.org/10.23645/epacomptox.19142048
Impact/Purpose:
N/A
Description:
Non-targeted analysis (NTA) using high-resolution mass spectrometry has enabled the detection and identification of unknown and unexpected compounds of interest in a wide range of sample matrices. Despite the benefits of NTA methods, standardized procedures do not yet exist for assessing performance, limiting stakeholders’ abilities to suitably interpret and utilize NTA results. This is particularly challenging for regulatory stakeholders that are accustomed to interpreting the results of targeted analyses. Accordingly, members of the Benchmarking and Publications for Non-Targeted Analysis (BP4NTA) working group have undertaken an effort to understand current approaches for performance assessment and lay the groundwork for further development of standardized procedures. To structure the discussion of NTA performance assessment methods, three types of NTA study objectives are defined: sample classification, chemical identification, and chemical quantitation. For each of these study objectives, promising approaches for assessing performance will be presented, including strengths, key caveats, and areas in need of further development. For qualitative study outputs (i.e., focusing on sample classification and/or chemical identification) the traditional confusion matrix is employed, with some challenges and limitations, particularly related to bounding the confusion matrix. For quantitative study outputs, performance can be assessed using estimation procedures developed for targeted methods, although consideration of additional sources of uncontrolled experimental error is necessary. By laying out these performance assessment approaches, we intend to stimulate discussion and further efforts to develop and improve procedures for assessing NTA method performance. Ultimately, improved performance assessments will enable accurate communication of NTA results and actionable utilization of NTA data by stakeholders.
URLs/Downloads:
DOI: Approaches for Assessing Performance of High-Resolution Mass Spectrometry-Based Non-Targeted Analysis Methods (FDA)
202202_BP4NTAPERFORMANCEMANUSCRIPT_CDRHPRESENTATION2.PDF (PDF, NA pp, 1375.186 KB, about PDF)