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Zöbelein, Jasper; Sawle, Shubham; Friedrichs, Gernot; Ribas-Ribas, Mariana; Lehners, Carola; Paetz, Katharina; Pflaum, Maximilian; Waska, Hannelore: Molecular DOM composition (relative peak intensities) obtained through ultra-high resolution mass spectrometry (FT-ICR-MS) [dataset]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.995057 (dataset in review), In: Zöbelein, J et al.: Dissolved organic matter composition in the sea surface microlayer during a Mesocosm study in Wilhelmshaven, Germany (FT-ICR-MS and ATR-FTIR), spring 2023 [dataset bundled publication]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.995053 (dataset in review)

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Abstract:
Here we present the dissolved organic matter (DOM) data of the sea surface microlayer (SML) and underlying water (ULW) during a multidisciplinary mesocosm study at the Sea sURface Facility (SURF) of the Institute for Chemistry and Biology of the Marine Environment (ICBM) in Wilhelmshaven, Germany (53.5148 °N, 8.1463 °E). The study was conducted from 18 May to 16 June 2023. Water samples were collected using a glass plate for the SML and a tube at a depth of 40 cm. DOM was extracted and desalinated by solid-phase extraction as described by Dittmar et al. (2008). The extracts were stored frozen in methanol until analysis. Aliquots were mixed with 50% ultrapure water (50:50 v/v) and diluted to a final carbon concentration of 2.5 ppm. DOM composition was analysed using a SolariX XR FT-ICR-MS (Bruker Daltonik GmbH, Bremen, Germany) with a 15 Tesla superconducting magnet and an electrospray ionisation source (ESI; Bruker Apollo II ion source) in negative ion mode. Data processing and molecular formula assignment were performed in ICBM-OCEAN, as described by Merder et al. (2020).
Keyword(s):
DOM; FT-ICR-MS; mesocosm study; sea surface microlayer
Related to:
Zöbelein, Jasper; Sawle, Shubham; Friedrichs, Gernot; Ribas-Ribas, Mariana; Lehners, Carola; Paetz, Katharina; Pflaum, Maximilian; Waska, Hannelore (preprint): Buoyancy and polarity driven accumulation of dissolved organic matter in the sea surface microlayer during a phytoplankton bloom. https://doi.org/10.5194/egusphere-2025-6563
References:
Dittmar, Thorsten; Koch, Boris P; Hertkorn, N; Kattner, Gerhard (2008): A simple and efficient method for the solid-phase extraction of dissolved organic matter (SPE-DOM) from seawater. Limnology and Oceanography-Methods, 6(6), 230-235, https://doi.org/10.4319/lom.2008.6.230
Merder, Julian; Freund, Jan A; Feudel, Ulrike; Hansen, Christian T; Hawkes, Jeffrey A; Jacob, Benjamin; Klaproth, Katrin; Niggemann, Jutta; Noriega-Ortega, Beatriz E; Osterholz, Helena; Rossel, Pamela E; Seidel, Michael; Singer, Gabriel; Stubbins, Aron; Waska, Hannelore; Dittmar, Thorsten (2020): ICBM-OCEAN: Processing Ultrahigh-Resolution Mass Spectrometry Data of Complex Molecular Mixtures. Analytical Chemistry, 92(10), 6832-6838, https://doi.org/10.1021/acs.analchem.9b05659
Funding:
German Research Foundation (DFG), grant/award no. 451574234: FOR 5267 - Biogeochemical processes and Air-sea exchange in the Sea-Surface microlayer (BASS)
Coverage:
Latitude: 53.514800 * Longitude: 8.146300
Date/Time Start: 2023-05-18T03:55:00 * Date/Time End: 2023-06-15T03:27:00
Minimum DEPTH, water, experiment: 0.0 m * Maximum DEPTH, water, experiment: 0.4 m
Event(s):
BASS_Mesocosm * Latitude: 53.514763 * Longitude: 8.146221 * Date/Time Start: 2023-05-16T03:57:00 * Date/Time End: 2023-06-16T13:02:00 * Method/Device: Mesocosm studies * Comment: Institute for Chemistry and Biology of the Marine Environment, Wilhelmshaven
Parameter(s):
#NameShort NameUnitPrincipal InvestigatorMethod/DeviceComment
1Type of studyStudy typeZöbelein, Jasper
2PhasePhaseZöbelein, Jasperalgal bloom phase
3LATITUDELatitudeZöbelein, JasperGeocode
4LONGITUDELongitudeZöbelein, JasperGeocode
5DEPTH, water, experimentDepth water expmZöbelein, JasperGeocode
6DATE/TIMEDate/TimeZöbelein, JasperGeocode
7ReplicateReplZöbelein, Jasperextraction duplicate a or b
8FilterFilterZöbelein, JasperGlass Fiber Filter (GFF,0.7µm) or Polycarbonate Filter (PC, 0.2µm)
9Mass-to-charge ratiom/zZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
10Molecular formulaFormulaZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
11Hydrogen/Carbon ratioH/CZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
12Oxygen/Carbon ratioO/CZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
13Oxygen/Hydrogen ratioO/HZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
14Carbon, number of atomsC atoms#Zöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
15Hydrogen, number of atomsH atoms#Zöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
16Oxygen, number of atomsO atoms#Zöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
17Nitrogen, number of atomsN atoms#Zöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
18Sulfur, number of atomsS atoms#Zöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
19Phosphorus, number of atomsP atoms#Zöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
20Aromaticity index, modifiedAI modZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
21Double bond equivalentDBEZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
22Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Aromatic
23Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Aromatic O-rich
24Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Aromatic O-poor
25Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Highly unsaturated
26Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Highly unsaturated O-rich
27Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Highly unsaturated O-poor
28Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Unsaturated
29Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Unsaturated O-rich
30Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Unsaturated O-poor
31Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Unsaturated with N
32Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Saturated
33Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Saturated O-rich
34Presence/absencePresence/absenceZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)Saturated O-poor
35Peak intensityPeak intZöbelein, JasperFourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS)
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0) (License comes into effect after moratorium ends)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
41460888 data points

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