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

Projekt
Department EAC - Working Group BioGeoOmics - Published FT-ICR MS datasets
Beschreibung
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
Zitiervorschlag (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
Größe
35,9 MB
Lizenz- und Nutzungsbedingungen
LIZENZ- und NUTZUNGSBEDINGUNGEN
Datenqualität
qualitätsgesicherte Daten
(Pflicht)
(optional)
95 + 10 − 1  =
 
Falls Sie bezüglich des Datensatzes Kontakt zu uns aufnehmen wollen, füllen Sie bitte das nachfolgende Formular vollständig aus.
Ihre Nachricht wird automatisch an die richtigen Ansprechpartner weiter geleitet.
(maximal 100 Zeichen)
(maximal 4000 Zeichen)
20 − 3 + 3  =
 
Metadaten Kataloge
Dublin Core
URI
https://www.ufz.de/record/dmp/archive/15515
DOI
10.48758/ufz.15515
Thema
FT-ICR-MS
Dissolved organic matter (DOM)
Environmental factors
Multi-variant machine learning
Correlation coefficients
Molecular descriptors of DOM
Liquid chromatography
Biodegradation
Veröffenlichungsdatum
21.01.2025
Datenart
Datensatz (in einem definierten Format strukturierte Daten)
Datenqualität
qualitätsgesicherte Daten
Datenstatus
bearbeitete Daten
abgeleitete Daten
Datenformat
csv
Urheber
Gad, Michel
Kaesler, Jan Michael
Lechtenfeld, Oliver
Narjes Tayyebi Sabet Khomami
Allan Philippe
Krieg, Ronald
Beitragende
Wurz, Johann
Schor, Jana
Herausgeber
Helmholtz-Zentrum für Umweltforschung
Rechteinhaber
Helmholtz-Zentrum für Umweltforschung
Kontakt
oliver.lechtenfeld@ufz.de
Zeitpunkt oder -bereich der Erzeugung der Daten
04.05.2022 - 05.05.2022
Sprache des Inhalts
Englisch
Version
1.0
Aktualisierungspolitik
Der Datenbestand wird nicht erweitert
Zugriffsrechte
freier Zugriff