Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 University of Bremen Uni Bremen http://www.uni-bremen.de/en.html https://ror.org/04ers2y35 Bareth Marlo marlo.bareth@awi.de Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, Bremerhaven AWI https://www.awi.de/ https://ror.org/032e6b942 Tebben Jan jan.tebben@awi.de 0000-0002-2780-2236 Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, Bremerhaven AWI https://www.awi.de/ https://ror.org/032e6b942 Harder Tilmann 0000-0003-3173-6806 2025 Dissolved organic matter molecular composition data of exemplary marine water masses resolved by online LC-MS dataset bundled publication https://doi.org/10.1594/PANGAEA.974712 2025-04-24T08:18:47 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 %. Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 Bareth Marlo marlo.bareth@awi.de Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Tebben Jan jan.tebben@awi.de 0000-0002-2780-2236 Harder Tilmann 0000-0003-3173-6806 2025 From Retention Time to Functional Group Assignment: A Chemical Database-Driven Approach for High-Resolution Mass Data of Marine Dissolved Organic Matter journal article Rapid Communications in Mass Spectrometry 39(13) https://doi.org/10.1002/rcm.10043 e10043 El Naggar Saad El Dine saad.el.naggar@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/saad-el-dine-el-naggar.html Dieckmann Gerhard S gerhard.dieckmann@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/gerhard-dieckmann.html Haas Christian christian.haas@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/christian-haas.html 0000-0002-7674-3500 Schröder Michael michael.schroeder@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/michael-schroeder.html Spindler Michael 2007 The Expeditions ANTARKTIS-XXII/1 and XXII/2 of the Research Vessel Polarstern in 2004/2005 report Berichte zur Polar- und Meeresforschung = Reports on Polar and Marine Research 551 https://doi.org/10.2312/BzPM_0551_2007 259 pp Flerus Ruth Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Schmitt-Kopplin Philippe schmitt-kopplin@helmholtz-muenchen.de 0000-0003-0824-2664 Witt Matthias Kattner Gerhard gerhard.kattner@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/gerhard-kattner.html 2011 Molecular level investigation of reactions between dissolved organic matter and extraction solvents using FT-ICR MS journal article Marine Chemistry 124(1-4) https://doi.org/10.1016/j.marchem.2010.12.006 100-107 Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Ludwichowski Kai-Uwe kai-uwe.ludwichowski@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/kai-uwe-ludwichowski.html 0000-0002-6002-3023 Kattner Gerhard gerhard.kattner@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/gerhard-kattner.html Dittmar Thorsten thorsten.dittmar@uol.de 0000-0002-3462-0107 Witt Matthias 2008 Advanced characterization of marine dissolved organic matter by combining reversed-phase liquid chromatography and FT-ICR-MS journal article Marine Chemistry 111(3-4) https://doi.org/10.1016/j.marchem.2008.05.008 233-241 Leefmann Tim tim.leefmann@awi.de 0000-0002-5784-8657 Frickenhaus Stephan stephan.frickenhaus@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/stephan-frickenhaus.html 0000-0002-0356-9791 Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X 2019 UltraMassExplorer: a browser-based application for the evaluation of high-resolution mass spectrometric data journal article Rapid Communications in Mass Spectrometry 33(2) https://doi.org/10.1002/rcm.8315 193-202 -55.3448 7.8711 -67.5633 54.1447 -23.736849999999997 -6.709299999999999 2004-12-29T12:25:00 2004-12-29T12:25:00 Helmholtz Association of German Research Centres HGF https://www.helmholtz.de https://doi.org/10.13039/501100001656 HIDSS-0005 Helmholtz School for Marine Data Science (MarData) https://www.mardata.de/ 4 CC-BY-4.0 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/ Sample ID | Mass-to-charge ratio | m/z | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | Intensity | of bin | Retention time | RT | Signal/noise ratio | SNR | Peak resolution | Peak res | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | Molecular formula | Formula | Mass accuracy | Mass acc | int. 13C, of respective 13C isotope | int. 15N, of respective 15N isotope | int. 34S, of respective 34S isotope citable Dissolved Organic Matter Fourier-transform ion cyclotron mass spectrometry liquid chromatography high-resolution mass spectrometry molecular composition Orbitrap method13917 method16431 param102663 param102741 param102742 param106327 param135252 param155080 param16065 param91774 pi104287 author10161 author10407 author104287 author10730 author109470 author29616 author34248 author36457 author37338 author38434 author40370 author64633 author66906 author66907 author78 author814 author84 author909 award1467 funder20477 geocode1599 geocode1600 geocode1601 inst20712 inst32 journal10808 journal13689 journal16572 license21 ref131569 ref131570 ref131571 ref131572 ref27665 term48527 term50664 term51514 term68466 term70102