Supplementary materials to Beckers LM, Uber M, Noll J, Hoffmann T, Wick A (2025) Pollutant patterns resulting from rain events in a large river – lessons learned for future monitoring. [https://doi.org/10.1186/s12302-025-01213-7]

These files are part of the supporting information of the scientific article "Pollutant patterns resulting from rain events in a large river – lessons learned for future monitoring" (https://doi.org/10.1186/s12302-025-01213-7). The study aimed to provide an enhanced understanding of event-based emission and pollutant processes in a large river to support future monitoring. The dataset includes feature lists resulting from non-target screening by liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS) of water samples from the Moselle River. The samples were taken as daily composite samples during rain events and as 14-day composite samples at a monitoring station in Koblenz (Germany) from April to September 2021. Method blanks were prepared with ultrapure water (Milli-Q) following the procedure of preparation of water samples. Method blanks were prepared with each monthly sample batch. Blank samples are indicated by “Method_Blank” in the filename. Further, raw LC-HRMS measurement files (mzXML format) of two samples relevant for structure elucidation of prioritized features are included in the dataset. For each sample, raw files in negative (ESIneg) and positive (ESIpos) ionisation mode are provided. Please consider the "readme" file before working with the information provided in the feature lists.本数据集属于学术论文"大型河流降雨事件产生的污染物特征——未来监测经验启示"（https://doi.org/10.1186/s12302-025-01213-7）的补充材料。本研究旨在深化对大型河流基于事件的污染物排放与迁移过程的认知，为未来监测工作提供支撑。本数据集包含摩泽尔河（Moselle River）水样经液相色谱-高分辨质谱（LC-HRMS）非靶向筛查得到的特征列表。2021年4月至9月期间，研究人员在德国科布伦茨（Koblenz）的一处监测站采集了两类混合水样：降雨事件期间的每日混合样，以及14日混合样。方法空白样采用超纯水（Milli-Q），按照与水样相同的制备流程进行制备。每月度样品批次均同步制备方法空白样。文件名中带有"Method_Blank"标识的即为空白样品。此外，本数据集还包含两份与优先识别特征的结构解析相关的LC-HRMS原始测量文件，格式为mzXML。每份样品均提供了电喷雾负离子模式（ESIneg）与正离子模式（ESIpos）下的原始数据文件。请在使用特征列表中的数据前，先查阅"readme"说明文件。