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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 %.

Selektive Detektion von aliphatischen Salpetersaeureestern und aliphatischen Nitroverbindungen mittels HPLC, Nachsaeulenderivatisierung

Chromatographische Trennung aliphatischer Nitroverbindungen und anschliessende Zersetzung mit UV-Bestrahlung. Bestimmung des entstandenen Nitrits mittels der Griess-Reaktion im ppb-Bereich.

Modellregion Bioökonomie im Rheinischen Revier: (Modellregion, Phase 1, Bio4MatPro: Boostlab 6 - 2 - HoLoPep) : Die biotechnologische Herstellung von Biopeptiden als nachhaltige Additive in Klebstoffen und/oder Wasch-/Reinigungsmitteln, in einem technisch-kommerziell sinnvollen Maßstab, Teilprojekt B

Biologisch aktive Sekundärmetabolite aus antarktischen Mikroorganismen

Das Forschungsvorhaben entstand aus der Forschungskooperation unserer beiden Arbeitsgruppen, die in den letzten Jahren auch durch die DFG im Rahmen von Arbeitsaufenthalten Dr. Ivanova s am HKI gefördert wurde. Das Ziel der Arbeiten ist die Untersuchung von Actinomyceten antarktischer Herkunft mit bekannter taxonomischer Zuordnung hinsichtlich ihres Bildungsvermögens für bekannte und neue Sekundärmetabolite unter Einsatz chromatografischer und instrumentalanalytischer Methoden (z.B. LC-MS, ESI-MS/CID-MS/MS). Folgende Ergebnisse werden erwartet:= Isolierung und Strukturaufklärung neuer bioaktiver Strukturen= Gewinnung von Aussagen über die genetischen Reserven antarktischer Actinomyceten bezüglich Bildung von Sekundärmetaboliten.= Gewinnung von Aussagen über die globale Verbreitung von Bildnern häufig vorkommender Sekundärmetabolite von Actinomyceten und Pilzen (z.B. Nactine, Polyether, Anthracycline und sesquiterpenoide Strukturen).

Entwicklung einer wegweisenden Strategie zur Integration von Hydrocarbonoklastischen Bakterien zur effizienten biologischen Sanierung von Ölkontaminationen im Ökosystem, Teilprojekt A

Monosaccharides quantified in sediment cores from coastal vegetated ecosystems

50-cm deep sediment cores were taken in saltmarsh, seagrass, mangroves and unvegetated areas around the German Bight, Malaysia and Columbia in 2022 and 2023. Up to 3 points per ecosystem were sampled along a transect, in total 93 cores were analysed. Carbohydrates were sequentially extracted using MilliQ-water and 0.3 M EDTA for later analyses. Extracts were acid hydrolysed (1 M HCl, 24 h, 100°C) and monosaccharides were analysed using anion exchange chromatography with pulsed amperometric detection (HPAEC-PAD), according to Engel et al., 2011. Briefly, sample analysis was performed using a Dionex ICS-5000+ system with a CarboPac PA10 analytical column (2 × 250 mm) and a CarboPac PA10 guard column (2 × 50 mm). Neutral and amino sugars were separated under isocratic conditions with 18 mM NaOH, while acidic monosaccharides were separated using a gradient up to 200 mM NaCH₃COO.

Plant wax composition of sediment core ROT21 from the Rotsee, Switzerland

This dataset contains compound-specific hydrogen (δ2H) and carbon (δ13C) isotope compositions and concentrations of long-chain n-alkanes and fatty acids (n-alkanoic acids) from the ROT21 sediment record of Rotsee, Central Switzerland (47°04′10″N, 8°18′48″E, 419 m a.s.l.). Sediment cores were retrieved in October 2021 using a UWITEC gravity corer, and the dataset spans the past ~13,000 years based on 19 radiocarbon dates (terrestrial and aquatic macrofossils) integrated with 210Pb and 137Cs profiles (see De Jonge et al., 2025). Laboratory analyses were conducted between February 2023 and November 2024 at the University of Basel. Sediment samples (~2–5 g) were sub-sampled, freeze-dried, spiked with internal standards (n-C19-alkanoic acid, n-C36-alkane, 2-octadecanone, and n-C21-alkanol), and extracted with dichloromethane/methanol (9:1, v/v) using an Accelerated Solvent Extractor (Dionex ASE 350, Thermo Fisher Scientific). Following saponification, neutral fractions were separated via silica gel chromatography, and fatty acids were converted to fatty acid methyl esters (FAMEs). Both n-alkanes and FAMEs were further purified to isolate saturated compounds using AgNO3-impregnated silica gel columns, then analyzed and quantified by gas chromatography with flame ionization detection (GC-FID). Peak areas were normalized to recovery standards to account for potential losses during sample handling, and compounds were identified by comparison with external standards. Compound-specific δ2H and δ13C values were determined by gas chromatography-isotope ratio mass spectrometry (GC-IRMS) and normalized to the VSMOW-SLAP (δ2H) and VPDB (δ13C) scales. Analytical precision was ±3-5 ‰ for δ2H and ±0.2–0.3 ‰ for δ13C. The dataset was generated to reconstruct past hydroclimate and vegetation dynamics in Central Europe using plant wax δ2H records. Full methodological details are provided in the study: Central Europe hydroclimate since the Younger Dryas inferred from vegetation-corrected sedimentary plant wax δ2H values (Santos et al., 2026).

Monosaccharides quantified in porewater samples from coastal vegetated ecosystems

Porewater was taken from 30 to 50 cm depths in saltmarsh, seagrass and unvegetated areas around the German Bight in 2022 and 2023. Up to 9 points per ecosystem were sampled along a transect. Polysaccharides >5kDa were upconcentrated using AMICON-filtration devide and afterwards freeze dried. Dired samples were resuspended in MilliQ-water and acid hydrolysed (1 M HCl, 24 h, 100°C). Monosaccharides were analysed using anion exchange chromatography with pulsed amperometric detection (HPAEC-PAD, ThermoFisher Dionex ICS-5000+ system equipped with a CarboPac PA10 analytical column (2 x 250 mm) and a CarboPac PA10 guard column (2 x 50 mm)), according to Engel et al. (2011).

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