Aggregated non-target screening results from surface water monitoring programs in Germany

This dataset contains processed and annotated non-target screening (NTS) feature lists from German surface water samples, analyzed by the Federal Institute of Hydrology. Sampling for water and suspended particulate matter (SPM) follows methods described in [1] and [2], with analytical methods detailed in [3]. Raw measurement files were processed via a library screening workflow using the Collective Spectral Library (CSL) [4] and the "ntsportal" backend [5]. While the dataset includes 101 surface water sites and 16 SPM sites across Germany, most are not sampled continuously. However, these data will be updated through retrospective library screening as new CSL versions are released. Please note that raw measurement files are not included. The dataset comprises three main components: (1) daily 24 h composite samples from the Koblenz/Rhine station (2017–present); (2) daily and monthly SPM composites from 13 Environmental Specimen Bank sites [6] (2005–present); and (3) grab samples from rivers and streams in Saxony (2021–2023). New samples and retrospective screening results will be incorporated into future dataset versions.