/* DATA DESCRIPTION:
Citation:	Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (2025): Dissolved organic matter molecular composition data of exemplary marine water masses resolved by online LC-MS [dataset bundled publication]. PANGAEA, https://doi.org/10.1594/PANGAEA.974712
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). 160 L sea water was filtered with 0.2 µm filter cartridges, acidified to pH 2 and pumped through 60 mL solid phase extraction cartridges (PPL, 5 g). DOM was eluted with 40 mL MeOH and stored at -18 °C. Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Sea water was filtered over 0.2 µm PTFE (Whatman), acidified to pH 2 and extracted with PPL cartridges. After elution with methanol, extracts are stored at -18 °C until measurement to minimize esterification (Flerus et al., 2011). The molecular composition was obtained by two mass spectrometric platforms with negative electrospray ionisation: 1) Fourier Transform Orbitrap mass spectrometer (FT-Orbitrap-MS; Q-Exactive Plus, Thermo Fisher Scientific, Bremen, Germany) coupled to ultra-high performance liquid chromatography (UPLC, Vanquish, Thermo Fisher Scientific, Bremen, Germany); 2) Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS; 7 Tesla scimaX MRMS system, Bruker Daltonics GmbH & Co. KG, Bremen, Germany) coupled to UPLC (Elute LC, Bruker Daltonics GmbH & Co. KG, 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 %.
Keyword(s):	Dissolved Organic Matter; Fourier-transform ion cyclotron mass spectrometry; liquid chromatography high-resolution mass spectrometry; molecular composition; Orbitrap
Supplement to:	Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (2025): 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, 39(13), e10043, https://doi.org/10.1002/rcm.10043
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
Funding:	Helmholtz Association of German Research Centres (HGF) (URI: https://www.helmholtz.de), grant/award no. HIDSS-0005: Helmholtz School for Marine Data Science (MarData) (URI: https://www.mardata.de/)
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
License:	Creative Commons Attribution 4.0 International (CC-BY-4.0) (URI: https://creativecommons.org/licenses/by/4.0/)
Size:	4 datasets
*/
/* TABULAR SUMMARY OF DATASETS LISTED IN THIS COLLECTION: */
Filename	Citation of child dataset
LC-FT-ICR-MS_filtered_molecular_formulas.tab	Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (2025): Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-ICR-MS. https://doi.org/10.1594/PANGAEA.974714
LC-FT-ICR-MS_raw_peaklist.tab	Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (2025): Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-ICR-MS. https://doi.org/10.1594/PANGAEA.974711
LC-FT-Orbitrap-MS_filtered_molecular_formulas.tab	Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (2025): Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS. https://doi.org/10.1594/PANGAEA.974713
LC-FT-Orbitrap-MS_raw_peaklist.tab	Moye, Fabian; Bareth, Marlo; Koch, Boris P; Tebben, Jan; Harder, Tilmann (2025): Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS. https://doi.org/10.1594/PANGAEA.974709
