Liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FT-ICR MS) data from disinfected surface waters

Processed and quality checked LC-FT-ICR MS data for surface water samples measured in ESI negative mode. Sampling and measurement conditions are described in the companion paper (Nihemaiti, M.; Wullenweber, J.; Stefanoni, M.; Kahle, L.; Lechtenfeld, O. J.; Cantoni, B.; Antonelli, M.; Ernst, M.; Reemtsma, T., Formation of regulated and novel disinfection by-products during chlorine and chlorine dioxide disinfection of surface water and groundwater. Water Res. 2025, 124996. https://doi.org/10.1016/j.watres.2025.124996). This data set includes LC-FT-ICR MS data from all four analyzed samples (GW1, GW2, SRNOM, HSNOM) before (0h) and after (48h) disinfection with chlorine (NaOCl) and chlorine dioxide (ClO2) as described in the paper. Additionally, molecular fomulas are separated based on the DOM and the DBP evaluation as described in the paper and outlined in the Figure S2. The DOM dataset only contain MF without Cl, while the Cl_DBP dataset contains only validated Cl-containing MF.

The sample name, LC-segment number as well as the retention time (in min) of the respective spectrum are indicated in the evaluation summary tables. Columns sample_names are composed like the following: sample name_disintectant_timeof treatment_replicate index.
The archive contains five csv files:
1) Nihemaiti et al_2025_formulas.DOM.export_2025-11-21.csv (complete molecular formulas table for all samples and segments - DOM evaluation)
2) Nihemaiti et al_2025_eval.summary.DOM.export_2025-11-21.csv (aggreagted data for all samples and segments - DOM evaluation)
3) Nihemaiti et al_2025_formulas.Cl_DBP.export_2025-11-21.csv (complete molecular formulas table for all samples and segments - Cl_DBP evaluation)
4) Nihemaiti et al_2025_eval.summary.Cl_DBP.export_2025-11-21.csv (aggreagted data for all samples and segments - Cl-DBP evaluation)
5) Repository_file_definition_2022_03_20.csv (description of all columns in the formulas and eval.summary files)