Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis

Milena Latz; Alexander Böhme; Nadin Ulrich

doi:10.1038/s41598-023-50240-y

Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis

Sci Rep. 2023 Dec 20;13(1):22828. doi: 10.1038/s41598-023-50240-y.

Authors

Milena Latz^{1

2}, Alexander Böhme¹, Nadin Ulrich³

Affiliations

¹ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research - UFZ, 04318, Leipzig, Germany.
² Faculty of Chemistry and Mineralogy, Leipzig University, 04103, Leipzig, Germany.
³ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research - UFZ, 04318, Leipzig, Germany. nadin.ulrich@ufz.de.

Abstract

In this work, we developed a reactivity-based strategy to identify functional groups of unknown analytes, which can be applied as classifier in non-target analysis with gas chromatography. The aim of this strategy is to reduce the number of potential candidate structures generated for a molecular formula determined by high resolution mass spectrometry. We selected an example of 18 isomers with the molecular formula C₁₂H₁₀O₂ to test the performance of different derivatization reagents, whereas our aim was to select mild and fast reaction conditions. Based on the results for the isomers, we developed a four-step workflow for the identification of functional groups containing oxygen.