ArticleAnalytical and bioanalytical chemistry2021
Benchmarking of the quantification approaches for the non-targeted screening of micropollutants and their transformation products in groundwater.
Article in Analytical and bioanalytical chemistry, 2021. 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.
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- Examining environmental matrix effects on quantitative non-targeted analysis estimates of per- and polyfluoroalkyl substances.Analytical and bioanalytical chemistry · 2025Article
- Comprehensive Mass Spectrometry Workflows to Systematically Elucidate Transformation Processes of Organic Micropollutants: A Case Study on the Photodegradation of Four Pharmaceuticals.Environmental science & technology · 2025Article
- A Semi-Quantitative Approach to Nontarget Compositional Analysis of Complex Samples.Analytical chemistry · 2024Article
- Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison.Analytical chemistry · 2024Article
- Insights into predicting small molecule retention times in liquid chromatography using deep learning.Journal of cheminformatics · 2024Review
- Sequential Anaerobic-Aerobic Treatment Enhances Sulfamethoxazole Removal: From Batch Cultures to Observations in a Large-Scale Wastewater Treatment Plant.Environmental science & technology · 2024Article
- How Wastewater Reflects Human Metabolism─Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent.Environmental science & technology · 2024Article
- Non-target screening in water analysis: recent trends of data evaluation, quality assurance, and their future perspectives.Analytical and bioanalytical 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
- Comprehensive profiling and semi-quantification of exogenous chemicals in human urine using HRMS-based strategies.Analytical and bioanalytical chemistry · 2023Article
- Bypassing the Identification: MS2Quant for Concentration Estimations of Chemicals Detected with Nontarget LC-HRMS from MSAnalytical chemistry · 2023Article
- Electrospray Ionization Efficiency Predictions and Analytical Standard Free Quantification for SFC/ESI/HRMS.Journal of the American Society for Mass Spectrometry · 2023Article
- Estimation of the concentrations of hydroxylated polychlorinated biphenyls in human serum using ionization efficiency prediction for electrospray.Analytical and bioanalytical chemistry · 2022Article
- Approaches for assessing performance of high-resolution mass spectrometry-based non-targeted analysis methods.Analytical and bioanalytical chemistry · 2022Article
- First Novel Workflow for Semiquantification of Emerging Contaminants in Environmental Samples Analyzed by Gas Chromatography-Atmospheric Pressure Chemical Ionization-Quadrupole Time of Flight-Mass Spectrometry.Analytical chemistry · 2022Article
- Uncertainty estimation strategies for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2022Article
- Use of Passive and Grab Sampling and High-Resolution Mass Spectrometry for Non-Targeted Analysis of Emerging Contaminants and Their Semi-Quantification in Water.Molecules (Basel, Switzerland) · 2022Article
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3 authors.
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Abstract
A wide range of micropollutants can be monitored with non-targeted screening; however, the quantification of the newly discovered compounds is challenging. Transformation products (TPs) are especially problematic because analytical standards are rarely available. Here, we compared three quantification approaches for non-target compounds that do not require the availability of analytical standards. The comparison is based on a unique set of concentration data for 341 compounds, mainly pesticides, pharmaceuticals, and their TPs in 31 groundwater samples from Switzerland. The best accuracy was observed with the predicted ionization efficiency-based quantification, the mean error of concentration prediction for the groundwater samples was a factor of 1.8, and all of the 74 micropollutants detected in the groundwater were quantified with an error less than a factor of 10. The quantification of TPs with the parent compounds had significantly lower accuracy (mean error of a factor of 3.8) and could only be applied to a fraction of the detected compounds, while the mean performance (mean error of a factor of 3.2) of the closest eluting standard approach was similar to the parent compound approach.
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