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Raw mass spectrometric data of a two-endmember laboratory mixing experiment between marine and glacial run-off DOM measured with Fourier-transform Orbitrap mass spectrometry

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Název: Raw mass spectrometric data of a two-endmember laboratory mixing experiment between marine and glacial run-off DOM measured with Fourier-transform Orbitrap mass spectrometry
Autoři: Moye, Fabian, Geuer, Jana K, Burau, Claudia, Harir, Mourad, Schmitt-Kopplin, Philippe, Koch, Boris P, Harder, Tilmann, Tebben, Jan
Informace o vydavateli: PANGAEA
Rok vydání: 2024
Sbírka: PANGAEA - Data Publisher for Earth & Environmental Science (AWI Bremerhaven / MARUM Bremen)
Témata: arctic fjord, Dissolved Organic Matter, Fourier-transform ion cyclotron mass spectrometry, Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS, glacial melt, Identification, Intensity, Intercept, Mass accuracy, Mass-to-charge ratio, Method comment, molecular composition, Orbitrap, Peak resolution, Proportion, marine, runoff, Signal/noise ratio, Slope
Popis: Data presented here show the molecular composition of dissolved organic matter (DOM) as part of the MSM56 cruise (Project MECAF, Koch et al. (2019)). Water samples collected from different depths in Kongsfjorden (Svalbard), Fram Strait and Scoresby Sund (Greenland; July 2016; also see Friedrichs et al. (2017)) and were extracted with solid phase extraction following Dittmar et al. (2008). The molecular composition was obtained with Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) with negative electrospray ionization (ESI) on a Solarix 12 T (Bruker Daltonics GmbH, Germany) at the Helmholtz Munich, Research unit Analytical Biogeochemistry, Germany as described in Wünsch et al. (2018). A complementary data set was generated with Fourier-Transform Orbitrap mass spectrometry (FT-Orbitrap-MS) with negative ESI on a Q-Exactive Plus (Thermo Fisher Scientific, Bremen, Germany) at the University of Bremen, Marine Chemistry Group. A small number of samples were insufficient for analysis on both platforms and were measured by FT-ICR-MS only. Molecular formulas were assigned with the Ultra Mass Explorer (UME, www.awi.de/en/ume, Leefmann et al. (2019)). A mixing experiment was conducted between marine and runoff DOM samples and subsequentially measured with FT-Orbitrap-MS. The data set contains the raw peak list as well as the filtered molecular formulas.
Druh dokumentu: dataset
Popis souboru: text/tab-separated-values, 3088085 data points
Jazyk: English
Relation: https://doi.org/10.1594/PANGAEA.965354; Friedrichs, Anna; Schwalfenberg, Kai; Koch, Boris P; Zielinski, Oliver (2017): Physical oceanography during MARIA S. MERIAN cruise MSM56 (MECAF) [dataset]. Institute for Chemistry and Biology of the Marine Environment, Carl von Ossietzky University Oldenburg, Germany, PANGAEA, https://doi.org/10.1594/PANGAEA.871015; Moye, Fabian; Geuer, Jana K; Burau, Claudia; Harir, Mourad; Schmitt-Kopplin, Philippe; Koch, Boris P; Harder, Tilmann; Tebben, Jan (in prep.): Influx and mixing of glacier-derived dissolved organic matter in two Arctic fjords, Scoresby Sund (Greenland) and Kongsfjorden (Svalbard).; Wünsch, Urban; Acar, Evrim; Koch, Boris P; Murphy, Kathleen; Schmitt-Kopplin, Philippe; Stedmon, Colin A (2018): The Molecular Fingerprint of Fluorescent Natural Organic Matter Offers Insight into Biogeochemical Sources and Diagenetic State. Analytical Chemistry, 90(24), 14188-14197, https://doi.org/10.1021/acs.analchem.8b02863; https://doi.pangaea.de/10.1594/PANGAEA.965396; https://doi.org/10.1594/PANGAEA.965396
DOI: 10.1594/PANGAEA.965396
Dostupnost: https://doi.pangaea.de/10.1594/PANGAEA.965396
https://doi.org/10.1594/PANGAEA.965396
Rights: CC-BY-4.0: Creative Commons Attribution 4.0 International ; Access constraints: unrestricted ; info:eu-repo/semantics/openAccess
Přístupové číslo: edsbas.A2AE585
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  Data: Raw mass spectrometric data of a two-endmember laboratory mixing experiment between marine and glacial run-off DOM measured with Fourier-transform Orbitrap mass spectrometry
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  Data: <searchLink fieldCode="AR" term="%22Moye%2C+Fabian%22">Moye, Fabian</searchLink><br /><searchLink fieldCode="AR" term="%22Geuer%2C+Jana+K%22">Geuer, Jana K</searchLink><br /><searchLink fieldCode="AR" term="%22Burau%2C+Claudia%22">Burau, Claudia</searchLink><br /><searchLink fieldCode="AR" term="%22Harir%2C+Mourad%22">Harir, Mourad</searchLink><br /><searchLink fieldCode="AR" term="%22Schmitt-Kopplin%2C+Philippe%22">Schmitt-Kopplin, Philippe</searchLink><br /><searchLink fieldCode="AR" term="%22Koch%2C+Boris+P%22">Koch, Boris P</searchLink><br /><searchLink fieldCode="AR" term="%22Harder%2C+Tilmann%22">Harder, Tilmann</searchLink><br /><searchLink fieldCode="AR" term="%22Tebben%2C+Jan%22">Tebben, Jan</searchLink>
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  Data: 2024
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  Data: PANGAEA - Data Publisher for Earth & Environmental Science (AWI Bremerhaven / MARUM Bremen)
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  Data: <searchLink fieldCode="DE" term="%22arctic+fjord%22">arctic fjord</searchLink><br /><searchLink fieldCode="DE" term="%22Dissolved+Organic+Matter%22">Dissolved Organic Matter</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier-transform+ion+cyclotron+mass+spectrometry%22">Fourier-transform ion cyclotron mass spectrometry</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier-Transform+Orbitrap+mass+spectrometry%22">Fourier-Transform Orbitrap mass spectrometry</searchLink><br /><searchLink fieldCode="DE" term="%22FT-Orbitrap-MS%22">FT-Orbitrap-MS</searchLink><br /><searchLink fieldCode="DE" term="%22glacial+melt%22">glacial melt</searchLink><br /><searchLink fieldCode="DE" term="%22Identification%22">Identification</searchLink><br /><searchLink fieldCode="DE" term="%22Intensity%22">Intensity</searchLink><br /><searchLink fieldCode="DE" term="%22Intercept%22">Intercept</searchLink><br /><searchLink fieldCode="DE" term="%22Mass+accuracy%22">Mass accuracy</searchLink><br /><searchLink fieldCode="DE" term="%22Mass-to-charge+ratio%22">Mass-to-charge ratio</searchLink><br /><searchLink fieldCode="DE" term="%22Method+comment%22">Method comment</searchLink><br /><searchLink fieldCode="DE" term="%22molecular+composition%22">molecular composition</searchLink><br /><searchLink fieldCode="DE" term="%22Orbitrap%22">Orbitrap</searchLink><br /><searchLink fieldCode="DE" term="%22Peak+resolution%22">Peak resolution</searchLink><br /><searchLink fieldCode="DE" term="%22Proportion%22">Proportion</searchLink><br /><searchLink fieldCode="DE" term="%22marine%22">marine</searchLink><br /><searchLink fieldCode="DE" term="%22runoff%22">runoff</searchLink><br /><searchLink fieldCode="DE" term="%22Signal%2Fnoise+ratio%22">Signal/noise ratio</searchLink><br /><searchLink fieldCode="DE" term="%22Slope%22">Slope</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: Data presented here show the molecular composition of dissolved organic matter (DOM) as part of the MSM56 cruise (Project MECAF, Koch et al. (2019)). Water samples collected from different depths in Kongsfjorden (Svalbard), Fram Strait and Scoresby Sund (Greenland; July 2016; also see Friedrichs et al. (2017)) and were extracted with solid phase extraction following Dittmar et al. (2008). The molecular composition was obtained with Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) with negative electrospray ionization (ESI) on a Solarix 12 T (Bruker Daltonics GmbH, Germany) at the Helmholtz Munich, Research unit Analytical Biogeochemistry, Germany as described in Wünsch et al. (2018). A complementary data set was generated with Fourier-Transform Orbitrap mass spectrometry (FT-Orbitrap-MS) with negative ESI on a Q-Exactive Plus (Thermo Fisher Scientific, Bremen, Germany) at the University of Bremen, Marine Chemistry Group. A small number of samples were insufficient for analysis on both platforms and were measured by FT-ICR-MS only. Molecular formulas were assigned with the Ultra Mass Explorer (UME, www.awi.de/en/ume, Leefmann et al. (2019)). A mixing experiment was conducted between marine and runoff DOM samples and subsequentially measured with FT-Orbitrap-MS. The data set contains the raw peak list as well as the filtered molecular formulas.
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  Data: https://doi.org/10.1594/PANGAEA.965354; Friedrichs, Anna; Schwalfenberg, Kai; Koch, Boris P; Zielinski, Oliver (2017): Physical oceanography during MARIA S. MERIAN cruise MSM56 (MECAF) [dataset]. Institute for Chemistry and Biology of the Marine Environment, Carl von Ossietzky University Oldenburg, Germany, PANGAEA, https://doi.org/10.1594/PANGAEA.871015; Moye, Fabian; Geuer, Jana K; Burau, Claudia; Harir, Mourad; Schmitt-Kopplin, Philippe; Koch, Boris P; Harder, Tilmann; Tebben, Jan (in prep.): Influx and mixing of glacier-derived dissolved organic matter in two Arctic fjords, Scoresby Sund (Greenland) and Kongsfjorden (Svalbard).; Wünsch, Urban; Acar, Evrim; Koch, Boris P; Murphy, Kathleen; Schmitt-Kopplin, Philippe; Stedmon, Colin A (2018): The Molecular Fingerprint of Fluorescent Natural Organic Matter Offers Insight into Biogeochemical Sources and Diagenetic State. Analytical Chemistry, 90(24), 14188-14197, https://doi.org/10.1021/acs.analchem.8b02863; https://doi.pangaea.de/10.1594/PANGAEA.965396; https://doi.org/10.1594/PANGAEA.965396
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  Data: 10.1594/PANGAEA.965396
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  Data: https://doi.pangaea.de/10.1594/PANGAEA.965396<br />https://doi.org/10.1594/PANGAEA.965396
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  Data: CC-BY-4.0: Creative Commons Attribution 4.0 International ; Access constraints: unrestricted ; info:eu-repo/semantics/openAccess
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      – SubjectFull: arctic fjord
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      – SubjectFull: Dissolved Organic Matter
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      – SubjectFull: Fourier-transform ion cyclotron mass spectrometry
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