Dissolved organic matter composition in the Fennoscandian Shield deep terrestrial biosphere (FT-ICR-MS), 2018 and 2019

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...

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Bibliographic Details
Main Authors: Osterholz, Helena, Turner, Stephnie, Alakangas, Linda, Tullborg, Eva-Lena, Kalinowski, Birgitta, Dittmar, Thorsten, Dopson, Mark
Format: Dataset
Language:English
Published: PANGAEA 2021
Subjects:
aquifer
Aromaticity index
modified
BalticSea_Äspö
BalticSea_Kalmar
Double bond equivalent
Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS
15 T Bruker Solarix)
FT-ICR-MS
groundwater
HA2780A_1
Hydrogen/Carbon ratio
KA1755A_3
KA2051A01_5
KA2511A_5
KA2862A_1
KA2865A01_1
KA3105A_3
KA3385A_1
KA3510A_2
KA3600F_2
Mass of molecular formulas
Molecular formula
Nitrogen/Carbon ratio
Oxygen/Carbon ratio
Peak intensity
Phosphorus/Carbon ratio
Presence/absence
SA1229A_1
SA1730A_1
SA2600A_1
Sulfur/Carbon ratio
Sweden
Fennoscandian
Online Access:https://doi.pangaea.de/10.1594/PANGAEA.939623
https://doi.org/10.1594/PANGAEA.939623
Description
Summary: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).

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