Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS
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| Format: | Dataset Open Access |
| Language: | en |
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PANGAEA
2025
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| _version_ | 1867172204909690880 |
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| author | Moye, Fabian Bareth, Marlo Koch, Boris P Tebben, Jan Harder, Tilmann |
| author_facet | Moye, Fabian Bareth, Marlo Koch, Boris P Tebben, Jan Harder, Tilmann |
| collection | Datos científicos de ciencias marinas y ambientales |
| contents | 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)). |
| format | Dataset Open Access |
| id | pangaea_https___doi_org_10_1594_PANGAEA_974713 |
| institution | PANGAEA |
| language | en |
| publishDate | 2025 |
| publisher | PANGAEA |
| record_format | pangaea |
| spellingShingle | Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS Moye, Fabian Bareth, Marlo Koch, Boris P Tebben, Jan Harder, Tilmann ANT-XXII/2; CTD/Rosette; CTD-RO; DEPTH, water; Dissolved Organic Matter; Event label; Fourier-transform ion cyclotron mass spectrometry; Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS; Intensity; Latitude of event; liquid chromatography high-resolution mass spectrometry; Longitude of event; Mass accuracy; Mass-to-charge ratio; molecular composition; Molecular formula; Orbitrap; Peak resolution; Polarstern; PS67/006-130; PS67 ISPOL; Retention time; Sample ID; Signal/noise ratio; UT_NSSTD_01; UT20140917; Uthörn; Weddell Sea 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)). |
| title | Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS |
| topic | ANT-XXII/2; CTD/Rosette; CTD-RO; DEPTH, water; Dissolved Organic Matter; Event label; Fourier-transform ion cyclotron mass spectrometry; Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS; Intensity; Latitude of event; liquid chromatography high-resolution mass spectrometry; Longitude of event; Mass accuracy; Mass-to-charge ratio; molecular composition; Molecular formula; Orbitrap; Peak resolution; Polarstern; PS67/006-130; PS67 ISPOL; Retention time; Sample ID; Signal/noise ratio; UT_NSSTD_01; UT20140917; Uthörn; Weddell Sea |
| url | https://doi.org/10.1594/PANGAEA.974713 |