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Found 15 results.

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Dissolved organic matter (DOM) composition in axenic and xenic cultures of Thalassiosira gravida in response to varying temperatures and photoperiods

This dataset comprises dissolved organic matter (DOM) composition from axenic and xenic cultures of Thalassiosira gravida that were cultivated at the Alfred-Wegener-Institute (Bremerhaven, Germany) in March, 2023. After a cell density of ~ 15.000 cells * mL-1 was reached, cultures were filtered through a 0.2 µm polycarbonate (PC) filter (Whatman) that was cleaned by soaking in 10 % hydrochloric acid (HCl, Merck suprapure) for at least 12 h and subsequently rinsing with ultrapure water (Merck Millipore MilliQ). Cultures were grown under two temperatures (9 °C, 13.5 °C) and two photoperiods (16:8 h, 24:0 h light:dark). 2 mL of the sample were filtered through a 0.2 µm regenerated cellulose (RC)-membrane syringe filter (Sartorius) after defrosting. Molecular composition data were acquired with Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) coupled to a reversed-phase liquid chromatography (RPLC) with negative electrospray ionization (ESI) according to Lechtenfeld et al., 2024 (doi: 10.1021/acs.est.3c07219). Measurements were performed on on a solariX XR, Bruker Daltonics, Billerica, U.S.A. at the Helmholtz Centre for Environmental Research (UFZ; Leipzig, Germany). Molecular formulas were assigned and filtered using UltraMassExplorer (Leefmann et., 2019; doi: 10.1002/rcm.8315). If the Total ion chromatogram (TIC) was much higher and/or different in certain retention time windows compared to other samples of the same treatment, the sample was excluded from the dataset. The aim of this study was to investigate responses of algal extracellular release and bacterial DOM transformation to marine heatwave-like conditions.

A global database of dissolved organic matter (DOM) concentration measurements in coastal waters (CoastDOM v.1)

This global database (CoastDOM v.1) contains both previously published and unpublished measurements of Dissolved organic carbon (DOC), nitrogen (DON) and phosphorus (DOP) in coastal waters. The dataset also contains hydrographic data such as temperature and salinity and, to the extent possible, other biogeochemical variables (e.g., Chlorophyll-a, inorganic nutrients) and the inorganic carbon system (e.g., dissolved inorganic carbon and total alkalinity). The data included were collected from 1978 to 2022 and consist of 62339 data points for DOC, 20360 for DON and 13440 for DOP.

Dissolved rare earth elements, shale-normalized patterns, biogeochemical parameters, and indices from molecular analysis of dissolved organic matter across the land-ocean continuum in the German Bight

We analyzed concentrations of dissolved rare earth elements (REE) across the land-ocean continuum in the German Bight (southern North Sea) to identify key drivers for REE cycling in dynamic coastal environments. We identified the coastal transition zone as a critical interface for altering predominantly riverine-derived natural and anthropogenic REEs. We combined shale-normalized REE patterns, measured by quadrupole inductively coupled plasma-mass spectrometry (Q-ICP-MS), with biogeochemical bulk parameters and molecular analysis of dissolved organic matter (DOM) determined by ultrahigh-resolution mass spectrometry (FT-ICR-MS). Samples were acquired during RV Heincke cruise HE527. The dataset includes spatially resolved biogeochemical data (concentrations of chlorophyll-a, dissolved nitrogen, dissolved organic carbon, suspended particulate matter, dissolved iron, dissolved manganese and dissolved REE) in surface waters obtained along the major estuarine transects (Ems, Weser, and Elbe), coast-orthogonal transects and an offshore North Sea transect, with additional deep-water samples. Temporally resolved data were collected near the barrier islands Langeoog and Spiekeroog including the Otzumer Balje inlet. The dataset also contains molecular indices based on DOM composition (see Speidel et al., 2024) REE subgroups, ratios and concentrations of anthropogenic Samarium and Gadolinium (for details see Mori et al., 2025).

Dissolved organic matter molecular composition data for multiple oceanographic cruises with RV SONNE (SO254, SO245, SO248) and RV POLARSTERN (PS79), Bermuda Atlantic Time-series Study and Hawaii Ocean Time-series

This data includes the dissolved organic matter (DOM) molecular composition data obtained via Fourier-transform ion cyclotron resonance mass spectrometry for multiple oceanographic cruises collected in the Atlantic, Pacific and Southern oceans (HOTS, BATS, SO254, SO245, SO248, ANT 28-II, ANT 28-IV, and 28-V) between 2009 and 2017. This analysis was conducted to assess the molecular composition of DOM in the context of ocean mixing. DOM was extracted and desalted using the solid phase extraction method as described in Dittmar et al. 2008. The extracts were stored frozen in methanol until analysis in 2019, when aliquots of the extracts were mixed with 50% ultrapure water (50:50 v/v) and diluted to a final carbon concentration of 2.5 ppm. DOM composition was determined on a SolariX XR FT-ICR-MS (Bruker Daltonik GmbH, Bremen, Germany) equipped with a 15 Tesla superconducting magnet and an electrospray ionization source (ESI; Bruker Apollo II ion source) in negative ion mode, as described in (Bercovici, Dittmar, and Niggemann 2022). Subsequent data processing and molecular formula assignment was conducted in ICBM-OCEAN, as described in (Merder et al. 2020).

Supporting metadata for multiple oceanographic cruises with RV SONNE (SO254, SO245, SO248) and RV POLARSTERN (PS79), Bermuda Atlantic Time-series Study and Hawaii Ocean Time-series

The data presented here include the metadata (cruise, station number, geographic coordinates, water depth, temperature, salinity and solid-phase extracted dissolved organic carbon concentrations (SPE-DOC)) for multiple oceanographic cruises in the Atlantic, Pacific and Southern oceans (HOTS, BATS, SO254, SO245, SO248, ANT 28-II, ANT 28-IV, and 28-V) between 2009 and 2017. These metadata were used in conjunction with the accompanying dataset to assess the role of deep ocean mixing in the molecular composition of dissolved organic matter was compiled from the CTD bottle data of multiple cruises, some of which are available on PANGAEA at the following links: SO248: https://doi.org/10.1594/PANGAEA.864673, SO245: https://doi.org/10.1594/PANGAEA.890394, SO254: https://doi.org/10.1594/PANGAEA.890453.

Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-ICR-MS

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 ion cyclotron resonance mass spectrometer (LC-FT-ICR-MS) with negative electrospray ionisation. A 7 Tesla scimaX MRMS system (Bruker Daltonics GmbH & Co. KG, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (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 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the DataAnalysis 5.3 software package (Bruker Daltonics GmbH & Co. KG, Bremen, Germany). Scans were calibrated with an in-house script. Molecular formulas were assigned with the following elemental composition: 12C≤∞1H≤∞16O≤∞14N≤232S≤1 within 0.3 ppm mass deviation, and filtered with the Ultra Mass Explorer (UME, www.awi.de/en/ume, (Leefmann et al., 2019)).

Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-ICR-MS

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 ion cyclotron resonance mass spectrometer (LC-FT-ICR-MS) with negative electrospray ionisation. A 7 Tesla scimaX MRMS system (Bruker Daltonics GmbH & Co. KG, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (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 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the DataAnalysis 5.3 software package (Bruker Daltonics GmbH & Co. KG, Bremen, Germany).

Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS

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).

Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS

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). Scans were calibrated with an in-house script. Molecular formulas were assigned with the following elemental composition: 12C≤∞1H≤∞16O≤∞14N≤232S≤1 within 0.8 ppm mass deviation, and filtered with the Ultra Mass Explorer (UME, www.awi.de/en/ume, (Leefmann et al., 2019)).

Dissolved organic matter molecular composition data of exemplary marine water masses resolved by online LC-MS

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 %.

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