Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 University of Bremen Uni Bremen http://www.uni-bremen.de/en.html https://ror.org/04ers2y35 Geuer Jana K Jana.Geuer@oru.se 0000-0002-9663-5072 Burau Claudia Harir Mourad mourad.harir@helmholtz-munich.de Schmitt-Kopplin Philippe schmitt-kopplin@helmholtz-muenchen.de 0000-0003-0824-2664 Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, Bremerhaven AWI https://www.awi.de/ https://ror.org/032e6b942 Harder Tilmann 0000-0003-3173-6806 Tebben Jan jan.tebben@awi.de 0000-0002-2780-2236 Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, Bremerhaven AWI https://www.awi.de/ https://ror.org/032e6b942 2024 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 https://doi.org/10.1594/PANGAEA.965396 2024-12-01T00:04:19 https://doi.org/10.1594/PANGAEA.965354 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. Friedrichs Anna annafriedrichs@gmx.net Schwalfenberg Kai kai.schwalfenberg@uol.de Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Zielinski Oliver oliver.zielinski@io-warnemuende.de 0000-0002-6018-5030 2017 Physical oceanography during MARIA S. MERIAN cruise MSM56 (MECAF) dataset Institute for Chemistry and Biology of the Marine Environment, Carl von Ossietzky Universität Oldenburg https://doi.org/10.1594/PANGAEA.871015 Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 Geuer Jana K Jana.Geuer@oru.se 0000-0002-9663-5072 Burau Claudia Harir Mourad mourad.harir@helmholtz-munich.de Schmitt-Kopplin Philippe schmitt-kopplin@helmholtz-muenchen.de 0000-0003-0824-2664 Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Harder Tilmann 0000-0003-3173-6806 Tebben Jan jan.tebben@awi.de 0000-0002-2780-2236 in prep. Influx and mixing of glacier-derived dissolved organic matter in two Arctic fjords, Scoresby Sund (Greenland) and Kongsfjorden (Svalbard) other Wünsch Urban 0000-0001-6972-6932 Acar Evrim 0000-0002-3737-292X Koch Boris P boris.koch@awi.de https://www.awi.de/en/about-us/organisation/staff/single-view/boris-koch.html 0000-0002-8453-731X Murphy Kathleen 0000-0001-5715-3604 Schmitt-Kopplin Philippe schmitt-kopplin@helmholtz-muenchen.de 0000-0003-0824-2664 Stedmon Colin A cost@aqua.dtu.dk 0000-0001-6642-9692 2018 The Molecular Fingerprint of Fluorescent Natural Organic Matter Offers Insight into Biogeochemical Sources and Diagenetic State journal article Analytical Chemistry 90(24) https://doi.org/10.1021/acs.analchem.8b02863 14188-14197 3088085 CC-BY-4.0 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/ Identification ID Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 sample_tag ID (sample_tag) Identification ID Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 file_id ID (file_id) Proportion, marine Prop mar proportion marine Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 Prop mar Proportion, runoff Prop runoff proportion Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 Prop runoff Method comment Method comm Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 marine_endmember; marine sample mixed to the runoff sample Method comm (marine_endmember; marine samp...) Mass-to-charge ratio m/z http://goldbook.iupac.org/M03752.html ratio Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 m/z Intensity Intensity intensity http://purl.obolibrary.org/obo/PATO_0000049 Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 i_magnitude, theoretical mass of assigned molecular formula Intensity (i_magnitude, theoretical mass...) Peak resolution Peak res Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 mass peak resolution given by the instrument Peak res (mass peak resolution given by...) Signal/noise ratio SNR ratio Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 SNR Slope Slope https://en.wikipedia.org/wiki/Grade_%28slope%29 slope http://purl.obolibrary.org/obo/ENVO_00002000 Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 calibration slope Slope (calibration slope) Intercept Intercept Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 calibration intercept Intercept (calibration intercept) Mass accuracy Mass acc ppm Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 median of mass deviation before calibration, in ppm Mass acc [ppm] (median of mass deviation befo...) Mass accuracy Mass acc ppm Fourier-Transform Orbitrap mass spectrometry, FT-Orbitrap-MS Moye Fabian fmoye@uni-bremen.de 0000-0002-4632-5033 median of mass deviation after calibration, in ppm Mass acc [ppm] (median of mass deviation afte...) CurationLevelC Enhanced curation https://wiki.pangaea.de/wiki/Curation_levels ProcLevel1 PANGAEA data processing level 1 https://wiki.pangaea.de/wiki/Processing_levels#PANGAEA_data_processing_level_1 citable arctic fjord Dissolved Organic Matter Fourier-transform ion cyclotron mass spectrometry glacial melt molecular composition Orbitrap author104287 author104288 author104289 author31825 author36457 author44576 author56972 author60041 author60042 author66906 author66907 author72208 author72212 author73836 author814 curlevel30 inst20712 inst32 journal957 license21 method16431 param102741 param102742 param106327 param106481 param135252 param190406 param20813 param526842 param7056 param90240 param91774 pi104287 proclevel20 ref124390 ref124391 refds871015 sourceinst461 term1073167 term1074060 term2663822 term2663825 term47374 term48527 term50664 term51514 term53735 term67234 term68466