Other language confidence: 0.899208601823359
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.
This dataset contains raw LC-HRMS measurement files, in mzXML format, of a sampling campaign of river water at eight sites along the river Rhine in Germany. The samples were taken in four sampling periods (P1 to P4) in 2017. Samples were analyzed using the method reported in Nürenberg et al. (2015). Each zip file contains either positive or negative ESI ionization mode measurement files. For example, P2_neg.zip is the negative ionization mode data from the second sampling period. For further details please see the accompanying article, Jewell et al. (submitted). Laboratory blanks were measured by injecting purified water. These measurements are indicated by MQ (MilliQ water) in the filename.