Moye, Fabian; Geuer, Jana K; Burau, Claudia; Harir, Mourad; Schmitt-Kopplin, Philippe; Koch, Boris P; Harder, Tilmann; Tebben, Jan: 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 [dataset]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.965396 (dataset in review), In: Moye, F et al.: Dissolved organic matter molecular composition data in two Arctic fjords, Scoresby Sund (Greenland) and Kongsfjorden (Svalbard) during MARIA S. MERIAN cruise MSM56 (MECAF) [dataset bundled publication]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.965354 (dataset in review)
Abstract:
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.
Keyword(s):
Related to:
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
Parameter(s):
| # | Name | Short Name | Unit | Principal Investigator | Method/Device | Comment |
|---|---|---|---|---|---|---|
| 1 | Identification | ID | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | sample_tag | |
| 2 | Identification | ID | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | file_id | |
| 3 | Proportion, marine | Prop mar | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | ||
| 4 | Proportion, runoff | Prop runoff | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | ||
| 5 | Method comment | Method comm | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | marine_endmember; marine sample mixed to the runoff sample | |
| 6 | Mass-to-charge ratio | m/z | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | ||
| 7 | Intensity | Intensity | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | i_magnitude, theoretical mass of assigned molecular formula | |
| 8 | Peak resolution | Peak res | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | mass peak resolution given by the instrument | |
| 9 | Signal/noise ratio | SNR | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | ||
| 10 | Slope | Slope | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | calibration slope | |
| 11 | Intercept | Intercept | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | calibration intercept | |
| 12 | Mass accuracy | Mass acc | ppm | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | median of mass deviation before calibration, in ppm |
| 13 | Mass accuracy | Mass acc | ppm | Moye, Fabian | Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS | median of mass deviation after calibration, in ppm |
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0) (License comes into effect after moratorium ends)
Status:
Curation Level: Enhanced curation (CurationLevelC) * Processing Level: PANGAEA data processing level 1 (ProcLevel1)
Size:
3088085 data points
Download Data (login required; moratorium until 2024-12-01)
View dataset as HTML (shows only first 2000 rows)