Journal
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
Volume 414, Issue 25, Pages 7435-7450Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00216-022-04084-6
Keywords
Semi-quantification; Ionization efficiency; Liquid chromatography; High-resolution mass spectrometry (HRMS); Electrospray ionization; Environmental chemistry
Funding
- European Union (European Social Fund (ESF)) through the Operational Programme Human Resources Development, Education and Lifelong Learning in the context of the project Reinforcement of Postdoctoral Researchers-2nd Cycle [2019-050-0503-18597, MIS-5033021]
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A semi-quantitative analysis method is proposed for newly identified substances in environmental samples, utilizing ionization efficiency measurement and predictive modeling. The method has been applied and tested in real environmental seawater samples.
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/.
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