Liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FT-ICR MS) data of surface water samples across central Europe.

This dataset contains processed and quality-checked Liquid Chromatography Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (LC-FT-ICR MS) data for dissolved organic matter (DOM) collected from 84 sites across central European aquatic systems. It includes environmental factors such as dissolved ion concentrations, pH, water types, and land-use categories.
The LC-FT-ICR MS data were segmented into individual one-minute retention time bins, with all scans averaged into a single mass spectrum. The measurement_name column indicates the segment number with a number after the underscore sign:
• _1 refers to the high polarity (HP) segment from 11 to 12 minutes.
• _2 corresponds to the medium polarity (MP) segment from 15 to 16 minutes.
• _3 signifies the low polarity (LP) segment from 18 to 19 minutes.
Molecular descriptors were used to track DOM transformations, and correlation-based machine-learning approaches were applied to establish relationships between DOM composition and environmental drivers. This dataset provides a comprehensive molecular-level insight into the environmental factors influencing DOM composition in European freshwater systems, supporting advanced modeling approaches for understanding DOM behavior under changing environmental conditions.
The dataset supports the findings presented in the companion paper: Gad et al. (2025). DOI: https://doi.org/10.1016/j.watres.2024.123018.
Data Files
The dataset includes the following files:
1. Gad et al_2025_eval.summary.clean_2025-01-21.csv – Aggregated data for all water samples.
2. Gad et al_2025_formulas.clean_2025-01-21.csv – Complete molecular formulas table for all water samples.
3. Repository_file_definition_2025_01_01.csv – Definitions of all columns used in the dataset.
4. Gad et al_2025_SI.xlsx – Supplementary information file containing detailed site information, including physicochemical metrics. The Sample_ID column matches the number at the beginning of each measurement_name, indicating the site.