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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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Title: 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
Authors: Moye, Fabian, Geuer, Jana K, Burau, Claudia, Harir, Mourad, Schmitt-Kopplin, Philippe, Koch, Boris P, Harder, Tilmann, Tebben, Jan
Publisher Information: PANGAEA
Publication Year: 2024
Collection: PANGAEA - Data Publisher for Earth & Environmental Science (AWI Bremerhaven / MARUM Bremen)
Subject Terms: 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
Description: 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.
Document Type: dataset
File Description: text/tab-separated-values, 3088085 data points
Language: 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
Availability: 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
Accession Number: edsbas.A2AE585
Database: BASE
Description
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.
DOI:10.1594/PANGAEA.965396