Citation:

PANGAEA.965354 (dataset in review)

Name: Annotated and filtered molecular formulas associated with two-endmember laboratory mixing experiment between marine and glacial run-off DOM measured with Fourier-transform Orbitrap mass spectrometry
License: https://creativecommons.org/licenses/by/4.0/
Keywords: arctic fjord; Dissolved Organic Matter; Fourier-transform ion cyclotron mass spectrometry; glacial melt; molecular composition; Orbitrap

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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):

arctic fjord; Dissolved Organic Matter; Fourier-transform ion cyclotron mass spectrometry; glacial melt; molecular composition; Orbitrap

Related to:

Friedrichs, Anna; Schwalfenberg, Kai; Koch, Boris P; Zielinski, Oliver (2017): Physical oceanography during MARIA S. MERIAN cruise MSM56 (MECAF). Institute for Chemistry and Biology of the Marine Environment, Carl von Ossietzky Universität 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	Molecular mass	M	u	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	mNeutral, mass of neutral charged ion
8	Molecular mass	M	u	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	mTheoretical
9	Intensity	Intensity		Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	i_magnitude, theoretical mass of assigned molecular formula
10	Intensity, relative	rel Int		Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	rel_sum_int
11	Mass accuracy	Mass acc	ppm	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	mass deviation between theoretical and experimental mass, in ppm
12	Molecular formula	Formula		Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
13	Carbon, number of atoms	C atoms	#	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
14	Hydrogen, number of atoms	H atoms	#	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
15	Oxygen, number of atoms	O atoms	#	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
16	Nitrogen, number of atoms	N atoms	#	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
17	Sulfur, number of atoms	S atoms	#	Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS
18	Intensity	Intensity		Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	int13c, of respective 13C isotope
19	Intensity	Intensity		Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS	int15n, of respective 15N isotope
20	Intensity	Intensity		Moye, Fabian	Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-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:

374160 data points

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