ArticleAnalytical and bioanalytical chemistry2022
Approaches for assessing performance of high-resolution mass spectrometry-based non-targeted analysis methods.
Article in Analytical and bioanalytical chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- The data substrate of exposome intelligence: an interoperability profile for untargeted metabolomics.Frontiers in artificial intelligence · 2026Article
- Trapped Ion Mobility Improves Annotation Accuracy in LC-HRMS Screening Applications for Exposomics.Analytical chemistry · 2025Article
- Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry.Environmental science & technology · 2025Article
- Prioritizing Chemical Candidates from Non-targeted Analysis Using Metadata, Spectral Similarity, and Hazard Scoring within INTERPRET NTA.Analytical chemistry · 2025Article
- Examining the effects of analytical replication on data quality in a non-targeted analysis experiment.Analytical and bioanalytical chemistry · 2025Article
- Examining structure-based surrogate selection for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2025Article
- Nontargeted Urinary Profiling Strategy for Endocrine-Disrupting Chemicals in Women with Ovarian Malignancies.Environmental science & technology · 2025Article
- Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize.Food chemistry: X · 2025Article
- The application of PTR-MS and non-targeted analysis to characterize VOCs emitted from a plastic recycling facility fire.Journal of exposure science & environmental epidemiology · 2025Article
- Automated QA/QC reporting for non-targeted analysis: a demonstration of "INTERPRET NTA" with de facto water reuse data.Analytical and bioanalytical chemistry · 2025Article
- Communicating with Stakeholders to Identify High-Impact Research Directions for Non-Targeted Analysis.Analytical chemistry · 2025Review
- 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
- Prioritization, Identification, and Quantification of Emerging Contaminants in Recycled Textiles Using Non-Targeted and Suspect Screening Workflows by LC-ESI-HRMS.Analytical chemistry · 2024Article
- High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage.Environmental science & technology · 2024Review
- Non-target screening in water analysis: recent trends of data evaluation, quality assurance, and their future perspectives.Analytical and bioanalytical chemistry · 2024Review
- Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry.Analytical chemistry · 2024Review
- Quantification of chemicals in non-targeted analysis without analytical standards - Understanding the mechanism of electrospray ionization and making predictions.Current opinion in environmental science & health · 2024Article
- Establishing performance metrics for quantitative non-targeted analysis: a demonstration using per- and polyfluoroalkyl substances.Analytical and bioanalytical chemistry · 2024Article
- Critical Assessment of the Chemical Space Covered by LC-HRMS Non-Targeted Analysis.Environmental science & technology · 2023Review
- Cutting-edge computational chemical exposure research at the U.S. Environmental Protection Agency.Environment international · 2023Review
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
Non-targeted analysis (NTA) using high-resolution mass spectrometry has enabled the detection and identification of unknown and unexpected compounds of interest in a wide range of sample matrices. Despite these benefits of NTA methods, standardized procedures do not yet exist for assessing performance, limiting stakeholders' abilities to suitably interpret and utilize NTA results. Herein, we first summarize existing performance assessment metrics for targeted analyses to provide context and clarify terminology that may be shared between targeted and NTA methods (e.g., terms such as accuracy, precision, sensitivity, and selectivity). We then discuss promising approaches for assessing NTA method performance, listing strengths and key caveats for each approach, and highlighting areas in need of further development. To structure the discussion, we define three types of NTA study objectives: sample classification, chemical identification, and chemical quantitation. Qualitative study performance (i.e., focusing on sample classification and/or chemical identification) can be assessed using the traditional confusion matrix, with some challenges and limitations. Quantitative study performance can be assessed using estimation procedures developed for targeted methods with consideration for additional sources of uncontrolled experimental error. This article is intended to stimulate discussion and further efforts to develop and improve procedures for assessing NTA method performance. Ultimately, improved performance assessments will enable accurate communication and effective utilization of NTA results by stakeholders.
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