A novel workflow for semi-quantification of emerging contaminants in environmental samples analyzed by LC-HRMS

Anal Bioanal Chem. 2022 Oct;414(25):7435-7450. doi: 10.1007/s00216-022-04084-6. Epub 2022 Apr 26.

Abstract

There is an increasing need for developing a strategy to quantify the newly identified substances in environmental samples, where there are not always reference standards available. The semi-quantitative analysis can assist risk assessment of chemicals and their environmental fate. In this study, a rigorously tested and system-independent semi-quantification workflow is proposed based on ionization efficiency measurement of emerging contaminants analyzed in liquid chromatography-high-resolution mass spectrometry. The quantitative structure-property relationship (QSPR)-based model was built to predict the ionization efficiency of unknown compounds which can be later used for their semi-quantification. The proposed semi-quantification method was applied and tested in real environmental seawater samples. All semi-quantification-related calculations can be performed online and free of access at http://trams.chem.uoa.gr/semiquantification/ .

Keywords: Electrospray ionization; Environmental chemistry; High-resolution mass spectrometry (HRMS); Ionization efficiency; Liquid chromatography; Semi-quantification.

MeSH terms

  • Chromatography, Liquid / methods
  • Mass Spectrometry
  • Seawater*
  • Workflow