Liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FT-ICR MS) data of surface water samples across central Europe. 0 15515

Project
Department EAC - Working Group BioGeoOmics - Published FT-ICR MS datasets
Description
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, M., N. T. S. Khomami, R. Krieg, J. Schor, A. Philippe and O. J. Lechtenfeld (2025). "Environmental drivers of dissolved organic matter composition across central European aquatic systems: A novel correlation-based machine learning and FT-ICR MS approach." Water Research 273: 123018 DOI: 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.
DOI
https://doi.org/10.48758/ufz.15515
Cite as (APA)
Gad, M., Kaesler, J. M., Lechtenfeld, O., Narjes Tayyebi Sabet Khomami, Allan Philippe, & Krieg, R. (2025). Liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FT-ICR MS) data of surface water samples across central Europe. (Version 1.0) [Dataset]. Helmholtz-Zentrum für Umweltforschung. https://doi.org/10.48758/UFZ.15515
Size
35,9 MB
License and Terms of Use
LICENSE and TERMS OF USE
Data quality
quality assured data
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Metadata Catalogues
Dublin Core
URI
https://www.ufz.de/record/dmp/archive/15515
DOI
10.48758/ufz.15515
Subject
FT-ICR-MS
Dissolved organic matter (DOM)
Environmental factors
Multi-variant machine learning
Correlation coefficients
Molecular descriptors of DOM
Liquid chromatography
Biodegradation
Publication Date
21.01.2025
Type of data
dataset (structured data in a defined format)
Data quality
quality assured data
Status of data
processed data
derived data
Data format
csv
Creators
Gad, Michel
Kaesler, Jan Michael
Lechtenfeld, Oliver
Narjes Tayyebi Sabet Khomami
Allan Philippe
Krieg, Ronald
Contributors
Wurz, Johann
Schor, Jana
Publisher
Helmholtz-Zentrum für Umweltforschung
Rights holders
Helmholtz-Zentrum für Umweltforschung
Contact
oliver.lechtenfeld@ufz.de
Time or Period of creation
04.05.2022 - 05.05.2022
Language of the content
English
Version
1.0
Update policy
stored data will not be extended
Access permissions
free access