ArticleAnalytical and bioanalytical chemistry2019
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance.
Article in Analytical and bioanalytical chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed.
- Examining structure-based surrogate selection for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2025Article
- Development and application of a non-targeted analysis method using GC-MS and LC-MS for identifying chemical contaminants in drinking water via point-of-use filters.Microchemical journal : devoted to the application of microtechniques in all branches of science · 2024Article
- Insights into the Chemical Exposome during Pregnancy: A Non-Targeted Analysis of Preterm and Term Births.Environmental science & technology · 2024Article
- Memory effects of prior subculture may impact the quality of multiomic perturbation profiles.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Improving predictions of compound amenability for liquid chromatography-mass spectrometry to enhance non-targeted analysis.Analytical and bioanalytical chemistry · 2024Article
- Extracting Structural Information from Physicochemical Property Measurements Using Machine Learning─A New Approach for Structure Elucidation in Non-targeted Analysis.Environmental science & technology · 2023Article
- Optimization of a method for collecting infant and toddler urine for non-target analysis using cotton pads and commercially available disposable diapers.Journal of exposure science & environmental epidemiology · 2023Article
- Implementing a suspect screening method to assess occupational chemical exposures among US-based hairdressers serving an ethnically diverse clientele: a pilot study.Journal of exposure science & environmental epidemiology · 2023Article
- Article
- Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data.Journal of chemical information and modeling · 2022Article
- Approaches for assessing performance of high-resolution mass spectrometry-based non-targeted analysis methods.Analytical and bioanalytical chemistry · 2022Article
- Integrative exposomic, transcriptomic, epigenomic analyses of human placental samples links understudied chemicals to preeclampsia.Environment international · 2022Article
- Uncertainty estimation strategies for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2022Article
- Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research.Frontiers in environmental science · 2022Article
- Quo vadis blood protein adductomics?Archives of toxicology · 2022Review
- An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group.Analytical chemistry · 2021Article
- Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis.Analytical and bioanalytical chemistry · 2021Article
- Occurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters.ACS environmental Au · 2021Article
- Nontargeted Analysis Study Reporting Tool: A Framework to Improve Research Transparency and Reproducibility.Analytical chemistry · 2021Article
- Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment.Environment international · 2021Review
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
Non-targeted analysis (NTA) methods are increasingly used to discover contaminants of emerging concern (CECs), but the extent to which these methods can support exposure and health studies remains to be determined. EPA's Non-Targeted Analysis Collaborative Trial (ENTACT) was launched in 2016 to address this need. As part of ENTACT, 1269 unique substances from EPA's ToxCast library were combined to make ten synthetic mixtures, with each mixture containing between 95 and 365 substances. As a participant in the trial, we first performed blinded NTA on each mixture using liquid chromatography (LC) coupled with high-resolution mass spectrometry (HRMS). We then performed an unblinded evaluation to identify limitations of our NTA method. Overall, at least 60% of spiked substances could be observed using selected methods. Discounting spiked isomers, true positive rates from the blinded and unblinded analyses reached a maximum of 46% and 65%, respectively. An overall reproducibility rate of 75% was observed for substances spiked into more than one mixture and observed at least once. Considerable discordance in substance identification was observed when comparing a subset of our results derived from two separate reversed-phase chromatography methods. We conclude that a single NTA method, even when optimized, can likely characterize only a subset of ToxCast substances (and, by extension, other CECs). Rigorous quality control and self-evaluation practices should be required of labs generating NTA data to support exposure and health studies. Accurate and transparent communication of performance results will best enable meaningful interpretations and defensible use of NTA data. Graphical abstract ᅟ.
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