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Dissolved organic matter molecular composition data for multiple oceanographic cruises with RV SONNE (SO254, SO245, SO248) and RV POLARSTERN (PS79), Bermuda Atlantic Time-series Study and Hawaii Ocean Time-series

This data includes the dissolved organic matter (DOM) molecular composition data obtained via Fourier-transform ion cyclotron resonance mass spectrometry for multiple oceanographic cruises collected in the Atlantic, Pacific and Southern oceans (HOTS, BATS, SO254, SO245, SO248, ANT 28-II, ANT 28-IV, and 28-V) between 2009 and 2017. This analysis was conducted to assess the molecular composition of DOM in the context of ocean mixing. DOM was extracted and desalted using the solid phase extraction method as described in Dittmar et al. 2008. The extracts were stored frozen in methanol until analysis in 2019, when aliquots of the extracts were mixed with 50% ultrapure water (50:50 v/v) and diluted to a final carbon concentration of 2.5 ppm. DOM composition was determined on a SolariX XR FT-ICR-MS (Bruker Daltonik GmbH, Bremen, Germany) equipped with a 15 Tesla superconducting magnet and an electrospray ionization source (ESI; Bruker Apollo II ion source) in negative ion mode, as described in (Bercovici, Dittmar, and Niggemann 2022). Subsequent data processing and molecular formula assignment was conducted in ICBM-OCEAN, as described in (Merder et al. 2020).

Supporting metadata for multiple oceanographic cruises with RV SONNE (SO254, SO245, SO248) and RV POLARSTERN (PS79), Bermuda Atlantic Time-series Study and Hawaii Ocean Time-series

The data presented here include the metadata (cruise, station number, geographic coordinates, water depth, temperature, salinity and solid-phase extracted dissolved organic carbon concentrations (SPE-DOC)) for multiple oceanographic cruises in the Atlantic, Pacific and Southern oceans (HOTS, BATS, SO254, SO245, SO248, ANT 28-II, ANT 28-IV, and 28-V) between 2009 and 2017. These metadata were used in conjunction with the accompanying dataset to assess the role of deep ocean mixing in the molecular composition of dissolved organic matter was compiled from the CTD bottle data of multiple cruises, some of which are available on PANGAEA at the following links: SO248: https://doi.org/10.1594/PANGAEA.864673, SO245: https://doi.org/10.1594/PANGAEA.890394, SO254: https://doi.org/10.1594/PANGAEA.890453.

Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-ICR-MS

The unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Mass spectra were obtained with liquid chromatography coupled to a Fourier-transform ion cyclotron resonance mass spectrometer (LC-FT-ICR-MS) with negative electrospray ionisation. A 7 Tesla scimaX MRMS system (Bruker Daltonics GmbH & Co. KG, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (UPLC, Elute LC, Bruker Daltonics GmbH & Co. KG, Bremen, Germany). Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the DataAnalysis 5.3 software package (Bruker Daltonics GmbH & Co. KG, Bremen, Germany). Scans were calibrated with an in-house script. Molecular formulas were assigned with the following elemental composition: 12C≤∞1H≤∞16O≤∞14N≤232S≤1 within 0.3 ppm mass deviation, and filtered with the Ultra Mass Explorer (UME, www.awi.de/en/ume, (Leefmann et al., 2019)).

Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-ICR-MS

The unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Mass spectra were obtained with liquid chromatography coupled to a Fourier-transform ion cyclotron resonance mass spectrometer (LC-FT-ICR-MS) with negative electrospray ionisation. A 7 Tesla scimaX MRMS system (Bruker Daltonics GmbH & Co. KG, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (UPLC, Elute LC, Bruker Daltonics GmbH & Co. KG, Bremen, Germany). Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the DataAnalysis 5.3 software package (Bruker Daltonics GmbH & Co. KG, Bremen, Germany).

Raw mass spectrometric data to dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS

The unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Mass spectra were obtained with liquid chromatography coupled to a Fourier-transform Orbitrap mass spectrometer (LC-FT-Orbitrap-MS) with negative electrospray ionisation. A Q-Exactive Plus (Thermo Fisher Scientific, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (UPLC, Vanquish, Thermo Fisher Scientific, Bremen, Germany). Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the Xcalibur software package (Thermo Electron Corporation).

Annotated and filtered molecular formulas associated with dissolved organic matter molecular composition data of exemplary water masses resolved by online LC-FT-Orbitrap-MS

The unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Mass spectra were obtained with liquid chromatography coupled to a Fourier-transform Orbitrap mass spectrometer (LC-FT-Orbitrap-MS) with negative electrospray ionisation. A Q-Exactive Plus (Thermo Fisher Scientific, Bremen, Germany) was coupled to an ultra-performance liquid chromatography system (UPLC, Vanquish, Thermo Fisher Scientific, Bremen, Germany).Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %. The exact mass lists and intensities of the 1.1 min binned scans were exported with the Xcalibur software package (Thermo Electron Corporation). Scans were calibrated with an in-house script. Molecular formulas were assigned with the following elemental composition: 12C≤∞1H≤∞16O≤∞14N≤232S≤1 within 0.8 ppm mass deviation, and filtered with the Ultra Mass Explorer (UME, www.awi.de/en/ume, (Leefmann et al., 2019)).

Dissolved organic matter molecular composition data of exemplary marine water masses resolved by online LC-MS

The unique chromatographic behaviour of DOM was investigated on three exemplary water samples representing coastal DOM, oceanic surface DOM and oceanic refractory DOM. Weddell Sea surface (30 m depth, oceanic surface DOM) and deep water (1356 m depth, refractory DOM) was sampled with a rosette sampler on RV Polarstern during ANT XXII/2 (station PS67/006-130, latitude -67.5633, longitude -55.3448) and are described elsewhere (El Naggar et al., 2007; Koch et al., 2008). 160 L sea water was filtered with 0.2 µm filter cartridges, acidified to pH 2 and pumped through 60 mL solid phase extraction cartridges (PPL, 5 g). DOM was eluted with 40 mL MeOH and stored at -18 °C. Coastal DOM is routinely extracted from southern North Sea (latitude 54.1447, longitude 7.8711) and used as an in-house laboratory standard. Sea water was filtered over 0.2 µm PTFE (Whatman), acidified to pH 2 and extracted with PPL cartridges. After elution with methanol, extracts are stored at -18 °C until measurement to minimize esterification (Flerus et al., 2011). The molecular composition was obtained by two mass spectrometric platforms with negative electrospray ionisation: 1) Fourier Transform Orbitrap mass spectrometer (FT-Orbitrap-MS; Q-Exactive Plus, Thermo Fisher Scientific, Bremen, Germany) coupled to ultra-high performance liquid chromatography (UPLC, Vanquish, Thermo Fisher Scientific, Bremen, Germany); 2) Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS; 7 Tesla scimaX MRMS system, Bruker Daltonics GmbH & Co. KG, Bremen, Germany) coupled to UPLC (Elute LC, Bruker Daltonics GmbH & Co. KG, Bremen, Germany). Reversed phase chromatography was done with a C18 column (Waters AQUITY 2 x 100 mm, 1.7 µm) column at 0.3 mL min 1 and a linear gradient: A (ultrapure water, 4 mmol L 1 ammonium formate) 2 min: 99 %, 11 min: 0 %, 14.9 min: 99 %; B (MeOH, 4 mmol L 1 ammonium formate) 2 min: 1 %, 11 min: 100 %, 14.5 min 100 %, 14.9 min 1 %.

Normalized peak intensities obtained from the molecular analysis of organic matter from purple glacier ice- and red snow-algae dominated surface habitats collected close to the QAS-M Promice weather station on the southern tip of the Greenland Ice Sheet

This dataset provides molecular formulae with their normalized mass peak intensities obtained from ultrahigh resolution mass spectrometric analysis of organic matter (OM) from glacier purple ice- and red snow-algae dominated samples collected upwind of the DEEP PURPLE ice camp (deeppurple-ercsyg.eu) on the surface of the Greenland Ice Sheet. The samples are represented by the initial OM from glacier ice- (T0_Ice) and snow-algae (T0_Snow) dominated habitats and the up to 24 days (T3-T24) in situ incubated samples under dark (D) and light (L) conditions. OM samples, include dissolved organic matter (DOM) and particulate organic matter (POM), the latter extracted with hot water (HW) and sodium hydroxide (Na) to represent water-soluble and particle-associated OM, respectively (see methods). Molecular analyses were performed on a Solarix Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS) equipped with a 15 Tesla superconducting magnet (Bruker Daltonic) using an electrospray ionization source (ESI, Bruker Apollo II) in negative ion mode on DOM samples and POM extracts previously solid phase extracted (SPE, Dittmar et al., 2008). Molecular formula calculation for all samples was performed using the software ICBM-OCEAN (Merder et al., 2020) and include the following combination of elements: C0-100, O0-50, H0-200, N0-4, S0-2 and P0-1 (the full description of the data and methods is provided in the data description file). Because DOM and POM samples were analyzed in duplicates in the mass spectrometer, a compound was considered to be present if it appeared in both duplicate measurements. The mean normalized intensity of duplicate measurements is presented here and was further used for statistical analysis in Rossel et al., to be submitted. This dataset contains 8827 molecular formulae with their normalized peaks intensities.

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