Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances.

ABSTRACT: Non-targeted analysis (NTA) is an increasingly popular technique for characterizing undefined chemical analytes. Generating quantitative NTA (qNTA) concentration estimates requires the use of training data from calibration "surrogates," which can yield diminished predictive performance relative to targeted analysis. To evaluate performance differences between targeted and qNTA approaches, we defined new metrics that convey predictive accuracy, uncertainty (using 95% inverse confidence intervals), and reliability (the extent to which confidence intervals contain true values). We calculated and examined these newly defined metrics across five quantitative approaches applied to a mixture of 29 per- and polyfluoroalkyl substances (PFAS). The quantitative approaches spanned a traditional target

SUBMITTER: Pu S 

PROVIDER: S-EPMC10850229 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature