Liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FT-ICR MS) data from photo-irradiated wastewater treatment effluent

Processed and quality checked LC-FT-ICR MS data for wastewater treatment effluent samples measured in ESI negative mode. Sampling and measurement conditions are described in the companion paper (Herzsprung, P.; Sobolev, A.; von Tümpling, W.; Kamjunke, N.; Schwidder, M.; Lechtenfeld, O. J., Temporal Dynamics and Intermediate Product Formation in DOM Phototransformation Revealed by Liquid Chromatography Ultrahigh-Resolution Mass Spectrometry. Environ. Sci. Technol. 2025. https://doi.org/10.1021/acs.est.5c01986).

The sample name, LC-segment number as well as the retention time (in min) of the respective spectrum are indicated in the evaluation summary table.
The archive contains three csv files:
1) Herzsprung et al_2025_formulas_2025-05-07.csv (complete molecular formulas table for all samples and segments)
2) Herzsprung et al_2025_eval.summary_2025-05-07.csv (aggreagted data for all samples and segments)
3) Repository_file_definition_2022_03_20.csv (description of all columns in the formulas and eval.summary files)