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Seidel, Michael; Knoke, Melina; Klaproth, Katrin; Friebe, Matthias; Ulber, Ina Ida; Lehners, Carola; Schnetger, Bernhard; Zielinski, Oliver; Dittmar, Thorsten (2025): Molecular DOM composition (relative peak intensities) derived from ultra-high resolution mass spectrometry (FT-ICR-MS) [dataset]. PANGAEA, https://doi.org/10.1594/PANGAEA.974788, 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: 2025-03-25DOI registered: 2025-04-23

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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).
Keyword(s):
DOM; FDOM; FT-ICR-MS; mangroves; nutrients; trace metals Fe/Mn/Ba
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
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
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 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) and with ICBM-OCEAN (https://rhea.icbm.uni-oldenburg.de/geomol/).
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
9476550 data points

Data

Download dataset as tab-delimited text — use the following character encoding:


Event

Date/Time

Latitude

Longitude

m/z

Formula

H/C

O/C

Peak int
MARDOS_Estuary_S1 2017-10-10T12:30:00-0.80215-46.5901795.01386C5H4O20.800.400.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901795.05024C6H8O1.330.170.27
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901797.02950C5H6O21.200.400.46
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901797.06589C6H10O1.670.170.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901798.02475C4H5NO21.250.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901799.00876C4H4O31.000.750.43
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901799.04516C5H8O21.600.400.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901799.08154C6H12O2.000.170.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.5901799.99578C3H4NOP1.330.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017100.00402C3H3NO31.001.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017100.04041C4H7NO21.750.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017100.97029C3H2O2S0.670.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017101.00665C4H6OS1.500.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017101.01614C4H7OP1.750.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017101.02442C4H6O31.500.750.46
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017101.03566C3H6N2O22.000.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017101.06080C5H10O22.000.400.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017101.07200C4H10N2O2.500.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017102.05607C4H9NO22.250.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017102.06728C3H9N3O3.000.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017102.98592C3H4O2S1.330.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017102.99549C3H5O2P1.670.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017103.01894C7H4O0.570.140.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017103.04006C4H8O32.000.750.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017103.08771C4H12N2O3.000.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017105.00157C3H6O2S2.000.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017105.01112C3H7O2P2.330.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017105.03459C7H6O0.860.140.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017105.03795C4H10OS2.500.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017105.04747C4H11OP2.750.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017106.02980C6H5NO0.830.170.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017106.04269C3H10NOP3.330.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017107.01385C6H4O20.670.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017107.01723C3H8O2S2.670.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017107.02508C5H4N2O0.800.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017107.05023C7H8O1.140.140.62
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017108.04548C6H7NO1.170.170.27
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017108.98490C5H3OP0.600.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017109.02951C6H6O21.000.330.58
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017109.06589C7H10O1.430.140.51
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017110.02475C5H5NO21.000.400.38
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017110.03598C4H5N3O1.250.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017110.06112C6H9NO1.500.170.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017110.99099C5H4OS0.800.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017111.00054C5H5OP1.000.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017111.00877C5H4O30.800.600.58
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017111.01999C4H4N2O21.000.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017111.03122C3H4N4O1.330.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017111.04515C6H8O21.330.330.77
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017111.08153C7H12O1.710.140.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017112.00400C4H3NO30.750.750.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017112.04040C5H7NO21.400.400.34
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017112.05159C4H7N3O1.750.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017112.07676C6H11NO1.830.170.28
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017112.97032C4H2O2S0.500.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017112.98801C4H2O40.501.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.00665C5H6OS1.200.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.01623C5H7OP1.400.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.02442C5H6O31.200.600.97
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.03565C4H6N2O21.500.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.06080C6H10O21.670.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.07207C5H10N2O2.000.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.09718C7H14O2.000.140.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017113.97499C3H2NO2P0.670.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.00191C4H5NOS1.250.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.01147C4H6NOP1.500.250.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.01965C4H5NO31.250.750.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.05605C5H9NO21.800.400.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.09247C6H13NO2.170.170.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.98592C4H4O2S1.000.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017114.99546C4H5O2P1.250.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.00368C4H4O41.001.000.39
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.01490C3H4N2O31.331.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.02229C5H8OS1.600.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.04006C5H8O31.600.600.55
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.05129C4H8N2O22.000.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.06254C3H8N4O2.670.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017115.07645C6H12O22.000.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017116.01756C4H7NOS1.750.250.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017116.03533C4H7NO31.750.750.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017116.07172C5H11NO22.200.400.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017116.94740C3H2OS20.670.330.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017116.97472C3H3O3P1.001.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017117.00158C4H6O2S1.500.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017117.01932C4H6O41.501.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017117.03458C8H6O0.750.130.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017117.03795C5H10OS2.000.200.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017117.10330C5H14N2O2.800.200.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017117.99684C3H5NO2S1.670.670.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017118.02985C7H5NO0.710.140.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017118.98084C3H4O3S1.331.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017118.99036C3H5O3P1.671.000.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017119.01385C7H4O20.570.290.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017123.98622C5H3NOS0.600.200.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017124.00397C5H3NO30.600.600.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017124.01526C4H3N3O20.750.500.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017124.04040C6H7NO21.170.330.68
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017124.07679C7H11NO1.570.140.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017125.00665C6H6OS1.000.170.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017125.02441C6H6O31.000.501.35
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017125.03564C5H6N2O21.200.400.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017125.04692C4H6N4O1.500.250.00
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017229.07175C10H14O61.400.601.73
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MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017230.04176C7H9N3O61.290.860.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017230.04591C12H9NO40.750.330.66
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017230.04926C9H13NO4S1.440.440.00
MARDOS_Estuary_S12017-10-10T12:30:00-0.80215-46.59017230.05721C11H9N3O30.820.270.00

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