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Osterholz, Helena; Turner, Stephnie; Alakangas, Linda; Tullborg, Eva-Lena; Kalinowski, Birgitta; Dittmar, Thorsten; Dopson, Mark (2021): Dissolved organic matter composition in the Fennoscandian Shield deep terrestrial biosphere (FT-ICR-MS), 2018 and 2019 [dataset]. PANGAEA, https://doi.org/10.1594/PANGAEA.939623

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Abstract:
Copious amounts of organic carbon are stored for long periods of time in deep continental groundwaters. Little is known about its composition and cycling, mainly due to the difficulties in obtaining sample material. Cool fracture waters of different origins can be obtained under clean conditions at Äspö Hard Rock Laboratory (Äspö HRL, Sweden), operated by the Swedish Nuclear Fuel and Waste Management Company (SKB). We sampled groundwater from different depth (171 to 507 meter below sea level) in the bedrock fractures in November 2018 and March-April 2019. We assessed water chemistry and dissolved organic matter composition via stable carbon isotopic and molecular-formula level analysis in recent Baltic Sea-influenced to old saline fracture waters in the granitic Fennoscandian shield.
Molecular-level dissolved organic matter composition via Fourier-transform ion cyclotron resonance mass spectrometry using electrospray ionization in negative mode (FT-ICR-MS, 15 T Bruker Solarix) was done on solid-phase extracted (PPL) DOM extracts. Relative peak intensities from FT-ICR-MS with molecular formula attributions, elemental ratios and compound group classification of the final dataset are given. ICBM-Ocean was used for processing of FT-ICR mass spectra and formula attribution (Merder et al., 2020; doi:10.1021/acs.analchem.9b05659).
Keyword(s):
aquifer; FT-ICR-MS; groundwater
Related to:
Osterholz, Helena; Turner, Stephanie; Alakangas, Linda J; Tullborg, Eva-Lena; Dittmar, Thorsten; Kalinowski, Birgitta E; Dopson, Mark (2022): Terrigenous dissolved organic matter persists in the energy-limited deep groundwaters of the Fennoscandian Shield. Nature Communications, 13(1), 4837, https://doi.org/10.1038/s41467-022-32457-z
Osterholz, Helena; Turner, Stephnie; Alakangas, Linda; Tullborg, Eva-Lena; Kalinowski, Birgitta; Dittmar, Thorsten; Dopson, Mark (2021): Water chemistry of unfiltered groundwater samples from the Fennoscandian Shield deep terrestrial biosphere in 2018 and 2019. PANGAEA, https://doi.org/10.1594/PANGAEA.939654
Coverage:
Median Latitude: 57.398037 * Median Longitude: 16.685330 * South-bound Latitude: 56.918333 * West-bound Longitude: 16.651667 * North-bound Latitude: 57.433440 * East-bound Longitude: 17.051667
Date/Time Start: 2018-11-16T00:00:00 * Date/Time End: 2019-10-04T00:00:00
Minimum Elevation: -507.0 m * Maximum Elevation: 0.0 m
Event(s):
BalticSea_Äspö * Latitude: 57.417500 * Longitude: 16.651667 * Date/Time: 2019-09-04T00:00:00 * Elevation: 0.0 m * Location: Sweden * Comment: Water type: BalticSea
BalticSea_Kalmar * Latitude: 56.918333 * Longitude: 17.051667 * Date/Time: 2019-04-16T00:00:00 * Elevation: 0.0 m * Location: Sweden * Comment: Water type: BalticSea
HA2780A_1 * Latitude: 57.433440 * Longitude: 16.659740 * Date/Time: 2019-03-18T00:00:00 * Elevation: -381.0 m * Location: Sweden * Comment: Water type: Saline
Parameter(s):
#NameShort NameUnitPrincipal InvestigatorMethod/DeviceComment
1Molecular formulaFormulaOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
2Mass of molecular formulasm/zOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
3Hydrogen/Carbon ratioH/COsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
4Oxygen/Carbon ratioO/COsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
5Nitrogen/Carbon ratioN/COsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
6Sulfur/Carbon ratioS/COsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
7Phosphorus/Carbon ratioP/COsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
8Aromaticity index, modifiedAI modOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
9Double bond equivalentDBEOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)
10Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Aromatic
11Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Aromatic.O_rich
12Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Aromatic.O_poor
13Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Highly.unsaturated
14Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Highly.unsaturated.O_rich
15Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Highly.unsaturated.O_poor
16Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Unsaturated
17Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Unsaturated.O_rich
18Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Unsaturated.O_poor
19Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Unsaturated.with.N
20Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Saturated
21Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Saturated.O_rich
22Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Saturated.O_poor
23Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Lipid-like (D'Andrilli_et_al.2019_Biogeochemistry)
24Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Protein-like(D'Andrilli_et_al.2019_Biogeochemistry)
25Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Aminosugar_carbohydrate(D'Andrilli_et_al.2019_Biogeochemistry)
26Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Unsat_hydrocarbon(D'Andrilli_et_al.2019_Biogeochemistry)
27Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)CondensedAromatics(D'Andrilli_et_al.2019_Biogeochemistry)
28Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Lignin(D'Andrilli_et_al.2019_Biogeochemistry)
29Presence/absencePresence/absenceOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)Tannin(D'Andrilli_et_al.2019_Biogeochemistry)
30Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA1229A_1
31Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3105A_3
32Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA1730A_1
33Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3600F_2
34Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA2600A_1
35Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA2600A_1
36Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA2600A_1
37Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2865A01_1
38Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2865A01_1
39Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2051A01_5
40Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2051A01_5
41Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3105A_3
42Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3105A_3
43Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3385A_1
44Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3385A_1
45Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3510A_2
46Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3510A_2
47Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at HA2780A_1
48Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at HA2780A_1
49Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA1730A_1
50Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA1730A_1
51Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA1755A_3
52Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA1755A_3
53Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2511A_5
54Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2511A_5
55Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2862A_1
56Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA2862A_1
57Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3600F_2
58Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at KA3600F_2
59Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at BalticSea_Kalmar
60Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at BalticSea_Kalmar
61Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA1229A_1
62Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at SA1229A_1
63Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at BalticSea_Äspö
64Peak intensityPeak intOsterholz, HelenaFourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS, 15 T Bruker Solarix)at BalticSea_Äspö
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
814592 data points

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