Citation:

Chao, A., J. Minucci, M. Boyce, T. Cathey, T. Ferland, N. Sayre-Smith, E. Carr, G. Janesch, S. Purucker, D. Smith, A. Rashid, J. McCord, A. Williams, AND J. Sobus. EPA’s Non-Targeted Analysis WebApp: A web-based software tool for production-level NTA (NEIC). National Enforcement Investigations Center - Environmental Technical Summit, Denver, CO, May 21 - 22, 2024. https://doi.org/10.23645/epacomptox.25979263

Impact/Purpose:

Presentation to the National Enforcement Investigations Center - Environmental Technical Summit May 2024

Description:

Chemical exposure monitoring has long been performed using targeted analytical methods. These methods are validated to create standardized procedures that can be used by qualified laboratories, ultimately generating reproducible and actionable results. Despite the immense value of existing monitoring data, targeted methods remain limited in scope, as they are unable to measure chemicals not pre-selected for evaluation. With an increasing need to discover and characterize emerging contaminants, monitoring methods have begun shifting towards non-targeted analysis (NTA) utilizing high-resolution mass spectrometry (HRMS), which provides the increased analytical coverage necessary to detect data-poor contaminants. Due to the nascent nature of the field, NTA methods can be highly variable between labs and researchers, and often involve multiple manually laborious steps; this lack of clarity and standardization ultimately translates into results that are not easily interpretable nor actionable. To address these limitations, the US EPA developed a Python-based NTA Web application (hereafter referred to as “the NTA WebApp”) to enable standardized and transparent NTA data processing. The NTA WebApp is designed as a universal processing hub for NTA data from multiple vendor input sources and contains the following functions: (1) generation and reporting of quality control outputs, (2) linkage to multiple EPA chemical databases to support chemical identification and prioritization, (3) documentation of utilized methodologies and thresholds, and (4) generation of harmonized results and figures to support decision making. The functions of the NTA WebApp were developed in alignment with recommended best practices of multiple NTA communities, including the Best Practices for Non-Targeted Analysis (BP4NTA) working group, the NORMAN Network, and the Metabolomics Quality Assurance and Quality Control Consortium (mQACC). A demonstration of usage of the NTA WebApp on recent NTA exposure monitoring studies will be presented, covering submission of input files, to generation of final tables, figures, and chemical identification lists. Abstract does not necessarily reflect Agency policy.

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