Moye, Fabian; Geuer, Jana K; Burau, Claudia; Harir, Mourad; Schmitt-Kopplin, Philippe; Koch, Boris P; Harder, Tilmann; Tebben, Jan: Annotated and filtered molecular formulas associated with the Fourier-transform ion cyclotron resonance mass spectrometry dataset of MSM56 [dataset]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.965361 (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
Coverage:
Median Latitude: 74.689873 * Median Longitude: -9.264569 * South-bound Latitude: 70.099330 * West-bound Longitude: -28.316330 * North-bound Latitude: 79.021500 * East-bound Longitude: 12.440670
Date/Time Start: 2016-07-02T09:16:00 * Date/Time End: 2016-07-19T17:20:00
Minimum DEPTH, water: 1.50 m * Maximum DEPTH, water: 1397.40 m
Event(s):
MSM56_551-1 * Latitude: 79.021500 * Longitude: 11.303000 * Date/Time: 2016-07-02T09:16:00 * Elevation: -339.2 m * Location: North Greenland Sea * Campaign: MSM56 * Basis: Maria S. Merian * Method/Device: CTD/Rosette (CTD-RO)
MSM56_553-1 * Latitude: 78.966500 * Longitude: 12.379000 * Date/Time: 2016-07-03T04:08:00 * Elevation: -71.5 m * Location: North Greenland Sea * Campaign: MSM56 * Basis: Maria S. Merian * Method/Device: CTD/Rosette (CTD-RO)
MSM56_553-7 * Latitude: 78.966000 * Longitude: 12.384830 * Date/Time: 2016-07-03T06:43:00 * Elevation: -65.8 m * Location: North Greenland Sea * Campaign: MSM56 * Basis: Maria S. Merian * Method/Device: Rubber boat, Zodiac (ZODIAC) * Comment: Sampling on land
Parameter(s):
| # | Name | Short Name | Unit | Principal Investigator | Method/Device | Comment |
|---|---|---|---|---|---|---|
| 1 | Event label | Event | Moye, Fabian | |||
| 2 | Date/Time of event | Date/Time | Moye, Fabian | |||
| 3 | Latitude of event | Latitude | Moye, Fabian | |||
| 4 | Longitude of event | Longitude | Moye, Fabian | |||
| 5 | Identification | ID | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | sample_tag | |
| 6 | DEPTH, water | Depth water | m | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | Geocode |
| 7 | Identification | ID | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | file_id | |
| 8 | Identification | ID | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | sample_id | |
| 9 | Mass-to-charge ratio | m/z | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | ||
| 10 | Molecular mass | M | u | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | mNeutral, mass of neutral charged ion |
| 11 | Molecular mass | M | u | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | mTheoretical, theoretical mass of assigned molecular formula |
| 12 | Intensity | Intensity | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | i_magnitude, theoretical mass of assigned molecular formula | |
| 13 | Intensity, relative | rel Int | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | rel_sum_int | |
| 14 | Mass accuracy | Mass acc | ppm | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | mass deviation between theoretical and experimental mass, in ppm |
| 15 | Molecular formula | Formula | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | ||
| 16 | Carbon, number of atoms | C atoms | # | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | |
| 17 | Hydrogen, number of atoms | H atoms | # | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | |
| 18 | Oxygen, number of atoms | O atoms | # | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | |
| 19 | Nitrogen, number of atoms | N atoms | # | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | |
| 20 | Sulfur, number of atoms | S atoms | # | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | |
| 21 | Intensity | Intensity | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | int13c, of respective 13C isotope | |
| 22 | Intensity | Intensity | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | int15n, of respective 15N isotope | |
| 23 | Intensity | Intensity | Moye, Fabian | Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) | int34s, of respective 34S isotope |
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0) (License comes into effect after moratorium ends)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
3212352 data points
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