Seidel, Michael; Knoke, Melina; Klaproth, Katrin; Friebe, Matthias; Ulber, Ina Ida; Lehners, Carola; Schnetger, Bernhard; Zielinski, Oliver; Dittmar, Thorsten (2025): Environmental parameters and molcecular indices derived from ultra-high resolution mass spectrometry (FT-ICR-MS) [dataset]. PANGAEA, https://doi.org/10.1594/PANGAEA.974787, In: Seidel, M et al. (2025): Biogeochemistry of dissolved organic matter in a mangrove-fringed estuary in Amazonia [dataset bundled publication]. PANGAEA, https://doi.org/10.1594/PANGAEA.974693
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Published: 2025-03-25 • DOI registered: 2025-04-23
Abstract:
We studied dissolved organic matter (DOM) dynamics in a mangrove-fringed estuary in North Brazil, linking DOM composition to redox conditions at its formation sites. By combining molecular analyses with nutrient and trace metal data, we highlight the outwelling of recalcitrant DOM as a significant contributor to coastal carbon storage and present a novel molecular index (ISuP) for distinguishing DOM sources in complex coastal ecosystems. This dataset contains dissolved organic matter (DOM) molecular data from ultrahigh-resolution mass spectrometry (Fourier-transform ion cyclotron resonance mass spectrometer, FT-ICR-MS), molecular indices calculated from the FT-ICR-MS data (ISuP and ITerr) and environmental data, including dissolved organic carbon (DOC), nutrient (NOx and phosphate), and trace metal (Fe,Mn, Ba) data. Water samples were collected along a mangrove-fringed estuary near Bragança in Pará State (Brazil). Furthermore, it contains porewater samples from eight locations in the mangrove forest and tidal water samples from a mangrove creek, as described in Knoke et al. (2024).
Related to:
Knoke, Melina; Dittmar, Thorsten; Zielinski, Oliver; Kida, Morimaru; Asp, Nils; de Rezende, Carlos; Schnetger, Bernhard; Seidel, Michael (2024): Outwelling of reduced porewater drives the biogeochemistry of dissolved organic matter and trace metals in a major mangrove‐fringed estuary in Amazonia. Limnology and Oceanography, 69(2), 262-278, https://doi.org/10.1002/lno.12473
References:
Huguet, Arnaud; Vacher, L; Relexans, S; Saubusse, S; Froidefond, J M; Parlanti, E (2009): Properties of fluorescent dissolved organic matter in the Gironde Estuary. Organic Geochemistry, 40(6), 706-719, https://doi.org/10.1016/j.orggeochem.2009.03.002
Koch, Boris P; Dittmar, Thorsten (2016): From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter. Rapid Communications in Mass Spectrometry, 30(1), 250-250, https://doi.org/10.1002/rcm.7433
Medeiros, Patricia M; Seidel, Michael; Niggemann, Jutta; Spencer, Robert G M; Hernes, Peter J; Yager, Patricia L; Miller, William L; Dittmar, Thorsten; Hansell, Dennis A (2016): A novel molecular approach for tracing terrigenous dissolved organic matter into the deep ocean. Global Biogeochemical Cycles, 30(5), 689-699, https://doi.org/10.1002/2015GB005320
Ohno, Tsutomu (2002): Fluorescence Inner-Filtering Correction for Determining the Humification Index of Dissolved Organic Matter. Environmental Science & Technology, 36(4), 742-746, https://doi.org/10.1021/es0155276
Funding:
German Research Foundation (DFG), grant/award no. 273262541: Are permeable coastal sediments hotspots for the formation of non-volatile dissolved organic sulfur (DOS) in the ocean?
Coverage:
Median Latitude: -0.921921 * Median Longitude: -46.669589 * South-bound Latitude: -1.062000 * West-bound Longitude: -46.760300 * North-bound Latitude: -0.802150 * East-bound Longitude: -46.588650
Date/Time Start: 2017-09-27T14:00:00 * Date/Time End: 2017-10-11T21:00:00
Minimum DEPTH, water: 0.5 m * Maximum DEPTH, water: 0.5 m
Event(s):
MARDOS_Estuary_S1 (Station 01) * Latitude: -0.802150 * Longitude: -46.590170 * Date/Time: 2017-10-10T12:30:00 * Campaign: MARDOS_2017 * Basis: Sampling on land * Method/Device: Bucket water sampling (BUCKET) * Comment: Estuary sampling by boat
MARDOS_Estuary_S2 (Station 02) * Latitude: -0.849200 * Longitude: -46.588650 * Date/Time: 2017-10-10T13:15:00 * Campaign: MARDOS_2017 * Basis: Sampling on land * Method/Device: Bucket water sampling (BUCKET) * Comment: Estuary sampling by boat
MARDOS_Estuary_S3 (Station 03) * Latitude: -0.878890 * Longitude: -46.596430 * Date/Time: 2017-10-10T14:00:00 * Campaign: MARDOS_2017 * Basis: Sampling on land * Method/Device: Bucket water sampling (BUCKET) * Comment: Estuary sampling by boat
Comment:
Samples were analysed with a Electrospray ionisation Fourier-transform ion cyclotron resonance mass spectrometry (ESI-FT-ICR-MS), solariX XR, Bruker Daltonik GmbH, Bremen, Germany connected to a 15 Tesla superconducting magnet (Bruker Biospin, Wissembourg, France)/ICBM-OCEAN (https://rhea.icbm.uni-oldenburg.de/geomol/).
Parameter(s):
| # | Name | Short Name | Unit | Principal Investigator | Method/Device | Comment |
|---|---|---|---|---|---|---|
| 1 | Event label | Event | Seidel, Michael | |||
| 2 | LATITUDE | Latitude | Seidel, Michael | Geocode | ||
| 3 | LONGITUDE | Longitude | Seidel, Michael | Geocode | ||
| 4 | DEPTH, water | Depth water | m | Seidel, Michael | Geocode | |
| 5 | DATE/TIME | Date/Time | Seidel, Michael | Geocode | ||
| 6 | Salinity | Sal | Seidel, Michael | Conductivity meter, Hach Lange, HQ40D hand device; CDC40101 conductivity sensor | ||
| 7 | Oxygen | O2 | mg/l | Seidel, Michael | Conductivity meter, Hach Lange, HQ40D hand device; LDO101 Oxygen sensor | |
| 8 | Fluorescence, dissolved organic matter | fDOM | RFU | Seidel, Michael | Fluorometer/Turbiditymeter, Turner Designs, Aqualog handheld 8000-101 [wavelengths 350 nm excitation, 420 nm detection] | |
| 9 | Carbon, organic, dissolved | DOC | µmol/l | Seidel, Michael | High catalytic combustion, Shimadzu, Shimadzu TOC-VCPH equipped with TDN unit | |
| 10 | Nitrogen, total dissolved | TDN | µmol/l | Seidel, Michael | High catalytic combustion, Shimadzu, Shimadzu TOC-VCPH equipped with TDN unit | |
| 11 | δ13C, organic matter, dissolved, solid phase extractable | δ13C DOM SPE | ‰ | Seidel, Michael | Isotope-ratio-monitoring mass spectrometer (IR MS), Finnigan, MAT 252; via Conflo II split interface | |
| 12 | Iron | Fe | µmol/l | Seidel, Michael | Inductively coupled plasma optical emission spectrometer (ICP-OES), Thermo, iCAP 6000 | |
| 13 | Manganese | Mn | µmol/l | Seidel, Michael | Inductively coupled plasma optical emission spectrometer (ICP-OES), Thermo, iCAP 6000 | |
| 14 | Barium | Ba | µmol/l | Seidel, Michael | Inductively coupled plasma optical emission spectrometer (ICP-OES), Thermo, iCAP 6000 | |
| 15 | Nitrate and Nitrite | [NO3]- + [NO2]- | µmol/l | Seidel, Michael | Spectrophotometer, Thermo Fisher Scientific, Multiscan GO Microplate | |
| 16 | Phosphate | [PO4]3- | µmol/l | Seidel, Michael | Spectrophotometer, Thermo Fisher Scientific, Multiscan GO Microplate | |
| 17 | Percentage | Perc | % | Knoke, Melina | Fluorescence spectrometer, Horiba, AquaLog; followed by parallel factor analysis in Matlab | Relative intensity of fluorescent component C1 derived after parallel factor analysis (PARAFAC) of the excitation-emission spectra |
| 18 | Percentage | Perc | % | Knoke, Melina | Fluorescence spectrometer, Horiba, AquaLog; followed by parallel factor analysis in Matlab | Relative intensity of fluorescent component C2 derived after parallel factor analysis (PARAFAC) of the excitation-emission spectra |
| 19 | Percentage | Perc | % | Knoke, Melina | Fluorescence spectrometer, Horiba, AquaLog; followed by parallel factor analysis in Matlab | Relative intensity of fluorescent component C3 derived after parallel factor analysis (PARAFAC) of the excitation-emission spectra |
| 20 | Percentage | Perc | % | Knoke, Melina | Fluorescence spectrometer, Horiba, AquaLog; followed by parallel factor analysis in Matlab | Relative intensity of fluorescent component C4 derived after parallel factor analysis (PARAFAC) of the excitation-emission spectra |
| 21 | Mass of molecular formulas | m/z | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted average mass derived from the mass-to-charge ratio in Dalton (Da) | |
| 22 | Hydrogen/Carbon ratio | H/C | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted Hydrogen-to-Carbon ratio | |
| 23 | Oxygen/Carbon ratio | O/C | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted Oxygen-to-Carbon ratio | |
| 24 | Aromaticity index, modified | AI mod | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted average of modified Aromaticity index after Koch and Dittmar (2016) | |
| 25 | Nitrogen | N | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of molecular formulae containing Nitrogen (0 < N > 5) derived by FT-ICR-MS |
| 26 | Sulfur | S | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of molecular formulae containing Sulfur (0 < S > 3) derived by FT-ICR-MS |
| 27 | Phosphorus | P | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of molecular formulae containing Phosphorous (0 < P > 2) derived by FT-ICR-MS |
| 28 | Polycyclic aromatic compounds | PAC | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of polycyclic aromatic molecular formulae derived by FT-ICR-MS |
| 29 | Highly aromatic compounds | HAC | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of highly aromatic molecular formulae derived by FT-ICR-MS |
| 30 | Highly unsaturated compounds | Highly unsat comp | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of highly unsaturated molecular formulae derived by FT-ICR-MS |
| 31 | Unsaturated compounds | Unsat comp | % | Seidel, Michael | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity-weighted average of unsaturated molecular formulae derived by FT-ICR-MS |
| 32 | Humification index | HIX | Knoke, Melina | Fluorescence spectrometer, Horiba, AquaLog; followed by parallel factor analysis in Matlab | calculated after Ohno et al. (2002) | |
| 33 | Biological index | BIX | Knoke, Melina | Fluorescence spectrometer, Horiba, AquaLog; followed by parallel factor analysis in Matlab | calculated after Huguet et al. (2009) | |
| 34 | Terrestrial index | Terr I | Knoke, Melina | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | calculated after Medeiros et al. (2016) | |
| 35 | Sulfurized porewater index | ISuP | Knoke, Melina | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | calculated after Knoke et al. (2024) |
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
1340 data points