@article{3220873,
    title = "A novel workflow for semi-quantification of emerging contaminants in environmental samples analyzed by LC-HRMS",
    author = "Aalizadeh, R. and Nikolopoulou, V. and Alygizakis, N. and Slobodnik, J. and Thomaidis, N.S.",
    journal = "Analytical and Bioanalytical Chemistry",
    year = "2022",
    publisher = "Springer Science and Business Media Deutschland GmbH",
    issn = "1618-2642, 1618-2650",
    doi = "10.1007/s00216-022-04084-6",
    keywords = "Efficiency;  Electrospray ionization;  Liquid chromatography;  Mass spectrometry;  Risk assessment, Emerging contaminant;  Environmental chemistry;  Environmental sample;  High resolution mass spectrometry;  High-resolution mass spectrometry;  Ionization efficiency;  Reference standard;  Semi-quantification;  Semi-quantitative analysis;  Work-flows",
    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/. Graphical abstract: [Figure not available: see fulltext.] © 2022, Springer-Verlag GmbH Germany, part of Springer Nature."
}