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Quantitative Non-Targeted Analysis: From Data to Decisions
Citation:
Sobus, J., L. Groff, AND J. McCord. Quantitative Non-Targeted Analysis: From Data to Decisions. SETAC NTA, Durham, NC, May 22 - 26, 2022. https://doi.org/10.23645/epacomptox.19775407
Impact/Purpose:
N/A
Description:
Over the past decade, non-targeted analysis (NTA) methods have fundamentally transformed the manner in which emerging contaminants are identified in environmental and human health studies. A wide variety of qualitative methods for rapid and accurate chemical identification have been developed and implemented with great speed and success. Yet, the full potential of NTA methods cannot be realized until techniques are expanded to facilitate comprehensive quantitative evaluation. In many NTA studies, chemical standards are procured after the initial analysis to confirm and quantify compounds of interest. Many tentatively identified chemicals, however, cannot be readily purchased, obtained, or synthesized, providing a considerable barrier to further quantitative examination. To overcome this challenge, a number of studies have recently proposed methods for estimating point concentrations for tentatively identified chemicals using analytical surrogates and/or model-based predictions. To date, limited consideration has been given to estimating uncertainty stemming from experimental error (random and systematic), surrogate selection strategies, model prediction error, and sample preparation procedures. As part of this interactive session, we will briefly review existing qNTA methods, covering an assortment of strategies utilized for compound quantitation in environmental studies. We will then describe newly proposed methods to estimate and communicate prediction uncertainty via the reporting of concentration confidence intervals for individual analytes in individual samples. We will further initiate group discussion on procedures for relating estimated concentrations in prepared sample extracts to estimated concentrations in original sample matrices. Finally, we will discuss strategies to relate qNTA concentration estimates to hazard-based levels-of-interest to set research priorities for more in-depth risk-based examinations.
URLs/Downloads:
DOI: Quantitative Non-Targeted Analysis: From Data to Decisions
QNTA_INTRO_SLIDES.PDF (PDF, NA pp, 1543.885 KB, about PDF)