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Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann: Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS [dataset]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.974709 (dataset in review), In: Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann: Dissolved organic matter molecular composition data of exemplary marine water masses resolved by online LC-MS [dataset bundled publication]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.974712 (dataset in review)

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Abstract:
The unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Mass spectra were obtained with liquid chromatography coupled to a Fourier-transform Orbitrap mass spectrometer (LC-FT-Orbitrap-MS) with negative electrospray ionisation. A Q-Exactive Plus (Thermo Fisher Scientific, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (UPLC, Vanquish, Thermo Fisher Scientific, Bremen, Germany). Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the Xcalibur software package (Thermo Electron Corporation).
Keyword(s):
Dissolved Organic Matter; Fourier-transform ion cyclotron mass spectrometry; liquid chromatography high-resolution mass spectrometry; molecular composition; Orbitrap
Related to:
El Naggar, Saad El Dine; Dieckmann, Gerhard S; Haas, Christian; Schröder, Michael; Spindler, Michael (2007): The Expeditions ANTARKTIS-XXII/1 and XXII/2 of the Research Vessel Polarstern in 2004/2005. Berichte zur Polar- und Meeresforschung = Reports on Polar and Marine Research, 551, 259 pp, https://doi.org/10.2312/BzPM_0551_2007
Flerus, Ruth; Koch, Boris P; Schmitt-Kopplin, Philippe; Witt, Matthias; Kattner, Gerhard (2011): Molecular level investigation of reactions between dissolved organic matter and extraction solvents using FT-ICR MS. Marine Chemistry, 124(1-4), 100-107, https://doi.org/10.1016/j.marchem.2010.12.006
Koch, Boris P; Ludwichowski, Kai-Uwe; Kattner, Gerhard; Dittmar, Thorsten; Witt, Matthias (2008): Advanced characterization of marine dissolved organic matter by combining reversed-phase liquid chromatography and FT-ICR-MS. Marine Chemistry, 111(3-4), 233-241, https://doi.org/10.1016/j.marchem.2008.05.008
Leefmann, Tim; Frickenhaus, Stephan; Koch, Boris P (2019): UltraMassExplorer: a browser‐based application for the evaluation of high‐resolution mass spectrometric data. Rapid Communications in Mass Spectrometry, 33(2), 193-202, https://doi.org/10.1002/rcm.8315
Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (in prep.): From retention time to functional group assignment: a chemical database-driven approach for high-resolution mass data of marine dissolved organic matter. Rapid Communications in Mass Spectrometry
Funding:
Helmholtz Association of German Research Centres (HGF), grant/award no. HIDSS-0005: Helmholtz School for Marine Data Science (MarData)
Coverage:
Median Latitude: -6.709300 * Median Longitude: -23.736850 * South-bound Latitude: -67.563300 * West-bound Longitude: -55.344800 * North-bound Latitude: 54.144700 * East-bound Longitude: 7.871100
Date/Time Start: 2004-12-29T12:25:00 * Date/Time End: 2004-12-29T12:25:00
Minimum DEPTH, water: 30 m * Maximum DEPTH, water: 1356 m
Event(s):
PS67/006-130 * Latitude: -67.563300 * Longitude: -55.344800 * Date/Time: 2004-12-29T12:25:00 * Elevation: -1496.0 m * Location: Weddell Sea * Campaign: ANT-XXII/2 (PS67 ISPOL) * Basis: Polarstern * Method/Device: CTD/Rosette (CTD-RO)
UT_NSSTD_01 * Latitude: 54.144700 * Longitude: 7.871100 * Campaign: UT20140917 * Basis: Uthörn
Parameter(s):
#NameShort NameUnitPrincipal InvestigatorMethod/DeviceComment
1Event labelEventMoye, Fabian
2Latitude of eventLatitudeMoye, Fabian
3Longitude of eventLongitudeMoye, Fabian
4DEPTH, waterDepth watermMoye, FabianGeocode
5Sample IDSample IDMoye, Fabian
6Mass-to-charge ratiom/zMoye, FabianFourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
7IntensityIntensityMoye, FabianFourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
8Retention timeRTminMoye, FabianFourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MSof bin
9Signal/noise ratioSNRMoye, FabianFourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
10Peak resolutionPeak resMoye, FabianFourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-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:
8377698 data points

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