Benchmarking of the quantification approaches for the non-targeted screening of micropollutants and their transformation products in groundwater
Open Access
- 27 January 2021
- journal article
- research article
- Published by Springer Science and Business Media LLC in Analytical and Bioanalytical Chemistry
- Vol. 413 (6), 1549-1559
- https://doi.org/10.1007/s00216-020-03109-2
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.Keywords
Funding Information
- Stockholms Universitet (internal funding)
This publication has 35 references indexed in Scilit:
- Alleviating the Reference Standard Dilemma Using a Systematic Exact Mass Suspect Screening Approach with Liquid Chromatography-High Resolution Mass SpectrometryAnalytical Chemistry, 2013
- Effect of Polar Protic and Polar Aprotic Solvents on Negative-Ion Electrospray Ionization and Chromatographic Separation of Small Acidic MoleculesAnalytical Chemistry, 2012
- Small Molecule Quantification by Liquid Chromatography-Mass Spectrometry for Metabolites of Drugs and Drug CandidatesDrug Metabolism and Disposition, 2011
- Virtual Quantification of Metabolites by Capillary Electrophoresis-Electrospray Ionization-Mass Spectrometry: Predicting Ionization Efficiency Without Chemical StandardsAnalytical Chemistry, 2009
- Effect of eluent on the ionization process in liquid chromatography–mass spectrometryJournal of Chromatography A, 2009
- Matrix effects in quantitative pesticide analysis using liquid chromatography–mass spectrometryMass Spectrometry Reviews, 2006
- Matrix effects: the Achilles heel of quantitative high-performance liquid chromatography–electrospray–tandem mass spectrometryClinical Biochemistry, 2005
- The relative influences of acidity and polarity on responsiveness of small organic molecules to analysis with negative ion electrospray ionization mass spectrometry (ESI-MS)Journal of the American Society for Mass Spectrometry, 2005
- Retention of ionizable compounds on HPLC. Modelling retention in reversed-phase liquid chromatography as a function of pH and solvent composition with methanol-water mobile phasesChromatographia, 2002
- Retention of ionizable compounds in high-performance liquid chromatography: IX. Modelling retention in reversed-phase liquid chromatography as a function of pH and solvent composition with acetonitrile–water mobile phasesJournal of Chromatography A, 2002