Τίτλος:
A novel workflow for semi-quantification of emerging contaminants in environmental samples analyzed by LC-HRMS
Γλώσσες Τεκμηρίου:
Αγγλικά
Περίληψη:
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.
Συγγραφείς:
Aalizadeh, R.
Nikolopoulou, V.
Alygizakis, N.
Slobodnik, J.
Thomaidis, N.S.
Περιοδικό:
Analytical and Bioanalytical Chemistry
Εκδότης:
Springer Science and Business Media Deutschland GmbH
Λέξεις-κλειδιά:
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
DOI:
10.1007/s00216-022-04084-6
