DOI: 10.5281/zenodo.3379087
title: Table S27: Target and identified unknown organic micropollutants detected in surface water samples taken during heavy rain events

description: In the following table, peak intensities of detected organic micropollutants in water samples are displayed. This data table is part of the appendix of Chapter 4 of the PhD thesis “Novel approaches to identify drivers of chemical stress in small rivers” by Liza-Marie Beckers prepared at RWTH Aachen University and at the Helmholtz Centre for Environmental Research-UFZ. In Chapter 4, precipitation-related pollutant patterns and indicator compounds during heavy rain events were identified in the Holtemme River by nontarget screening and cluster analysis. The table contains peak heights of organic micropollutants detected in water samples taken during heavy rain events in the Holtemme River (Saxony – Anhalt, Germany). The table is structured into the following columns: Compound name, use class of compound (e.g., pharmaceutical or pesticide), distinction between target or identified unknown compounds, mass-to-charge ratio (m/z), retention time (RT), assignment to a pattern identified by cluster analysis (i.e., “Base” or “Quick”), the probability of belonging to the assigned pattern as number between 0 and 1 as well as the peak height of the compound in each sample. The samples are indicated by "B" for "bottle" and a number from 1-16. The use class “NA” indicates that now major use class for this compound could be identified. The sampling was triggered by combined sewer overflow at a wastewater treatment plant upstream of the sampling point. Samples were taken by an automated sampler in 30-min composite samples for 8 hours resulting in 16 samples per rain event. In total, 6 heavy rain events from May to September 2016 were sampled during this study. The table is divided into 6 subtables (i.e., Table S27 A-F). Each subtable displays compounds and their peak heights detected in samples from one heavy rain event. The different rain events are abbreviated by the sampling date: Table S27A displays results from the rain event samples May 29<sup>th</sup> 2016 : E2905 Table S27B displays results from the rain event samples June 01<sup>st</sup> 2016 : E0106 Table S27C displays results from the rain event samples June 24<sup>th</sup> 2016 : E1306 Table S27D displays results from the rain event samples June 13<sup>th</sup> 2016 : E2406 Table S27E displays results from the rain event samples July 13<sup>th</sup> 2016 : E1307 Table S27F displays results from the rain event samples September 17<sup>th</sup> 2016 : E1709 Chemical analysis of the water samples was performed by liquid chromatography (UltiMate 3000 LC system (Thermo Scientific)) coupled to high resolution mass spectrometry (Q Exactive Plus, Thermo Scientific) with a heated electrospray ionization (HESI) source. Nontarget screening was performed as it allows for a comprehensive characterization of the chemical exposure during heavy rain events. However, only annotated target compounds and unknown compounds identified by structure elucidation are presented in the table. Details on data evaluation methods are described in Chapter 4 of the PhD thesis. Beckers, L.M. (2019): Novel approaches to identify drivers of chemical stress in small rivers. RWTH Aachen University, Aachen.