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EPA’s non-targeted analysis webapp: aligning web-based software tools with best practices for NTA
Citation:
Chao, A., J. Minucci, M. Boyce, T. Cathey, T. Ferland, E. Carr, G. Janesch, S. Purucker, D. Smith, A. Williams, AND J. Sobus. EPA’s non-targeted analysis webapp: aligning web-based software tools with best practices for NTA. SERMACS, Durham, NC, October 25 - 28, 2023. https://doi.org/10.23645/epacomptox.24520603
Impact/Purpose:
N/A
Description:
Targeted methods have long been the gold standard in chemical monitoring for exposure assessment. However, with the increased need to identify emerging contaminants, monitoring studies have shifted towards approaches like non-targeted analysis (NTA) utilizing high-resolution mass spectrometry (HRMS) which allow for discovery of unknown chemicals. These approaches provide much broader chemical coverage but do not include matched reference standards and require post-acquisition data analyses in order to 1) provide quality control over the data generated and 2) assign confident chemical identifications from the data. As NTA datasets may contain information on thousands of mass features, these data analyses can be very complex, requiring many calculations and input from multiple databases. To support NTA studies in performing these data analyses, we have developed a Python-based NTA web application (hereafter referred to as “the NTA WebApp”). The NTA WebApp has been designed to perform data processing as well as reporting of results in line with recommendations of NTA standardization groups such as the Best Practices for Non-Targeted Analysis (BP4NTA) working group. The main functions of the NTA WebApp include: (1) performing quality control on the data set, (2) drawing chemical information from multiple EPA repositories and databases (including physicochemical, exposure, toxicity, spectral, and modeling), and (3) generation of files which document analysis methodology, quality control metrics, and reports of both feature and chemical identification results. Demonstration of the NTA WebApp performance will be presented on recent exposure monitoring studies. Abstract does not necessarily reflect Agency policy.
URLs/Downloads:
DOI: EPA’s non-targeted analysis webapp: aligning web-based software tools with best practices for NTA
PRESENTATION.PDF (PDF, NA pp, 6913.5 KB, about PDF)