A spatially distributed sampling of Rhine surface water for non-target screening

This dataset contains raw LC-HRMS [1] measurement files, in mzXML [2] format, of a sampling campaign of river water at eight sites along the river Rhine in Germany. The samples were taken in four flow-time-staggered, 7-day 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. (2025). Metadata for the files, including sampling dates and coordinates for the sites, is included in metadata_env_samples.csv Blank measurements Laboratory blanks were measured by injecting purified water. These measurements are indicated by MQ (MilliQ water) in the filename. Notes [1] Liquid chromatography -- high resolution mass spectrometry (coupled with electrospray ionization) [2] Open format for LC-HRMS data, converted from the original proprietary format using Proteowizard v3.0.10800, https://proteowizard.sourceforge.io/ References Nürenberg, G., Schulz, M., Kunkel, U., & Ternes, T. A. (2015). Development and validation of a generic nontarget method based on liquid chromatography – high resolution mass spectrometry analysis for the evaluation of different wastewater treatment options. Journal of Chromatography A, 1426, 77-90. doi: 10.1016/j.chroma.2015.11.014 Jewell, K. S., Schlüsener, M. P., Kunkel, U., Brüggen, S., Ternes, T. A., Wick, A. (2025). Identification of acrylonitrile sulfonates in the river Rhine using non-target screening and a spatially distributed sampling strategy. Environmental Sciences Europe. doi: 10.1186/s12302-025-01277-5