Zöbelein, Jasper; Sawle, Shubham; Friedrichs, Gernot; Ribas-Ribas, Mariana; Lehners, Carola; Paetz, Katharina; Pflaum, Maximilian; Waska, Hannelore: Environmental parameters, including dissolved organic carbon and molecular indices derived from ultra-high-resolution mass spectrometry (FT-ICR-MS) and infrared spectroscopy (ATR-FTIR) [dataset]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.995090 (dataset in review), In: Zöbelein, J et al.: Dissolved organic matter composition in the sea surface microlayer during a Mesocosm study in Wilhelmshaven, Germany (FT-ICR-MS and ATR-FTIR), spring 2023 [dataset bundled publication]. PANGAEA, https://doi.pangaea.de/10.1594/PANGAEA.995053 (dataset in review)
Abstract:
We studied dissolved organic matter (DOM) dynamics in the sea surface microlayer (SML) during a multidisciplinary mesocosm study at the Sea sURface Facility (SURF) of the Institute for Chemistry and Biology of the Marine Environment (ICBM) in Wilhelmshaven, Germany (53.5148 °N, 8.1463 °E). The study was conducted from 18 May to 16 June 2023 as part of the BASS research unit (Biogeochemical processes and Air-sea exchange in the Sea-Surface microlayer). This dataset contains environmental data, including dissolved organic carbon (DOC), dissolved organic nitrogen (DON) and DOM molecular indices (MLBwL, Ibio, Iphoto, IDEG) calculated from ultrahigh-resolution mass spectrometry data (Fourier-transform ion cyclotron resonance mass spectrometer, FT-ICR-MS). Furthermore, we present attenuated total reflectance Fourier Transform Infrared (ATR-FTIR) data from representative samples for each bloom phase. General metadata from the multidisciplinary mesocosm study, including temperature, salinity and chlorophyll a, are provided in Bibi et al. on PANGAEA at the following link: doi:10.1594/PANGAEA.984101.
Keyword(s):
Related to:
Zöbelein, Jasper; Sawle, Shubham; Friedrichs, Gernot; Ribas-Ribas, Mariana; Lehners, Carola; Paetz, Katharina; Pflaum, Maximilian; Waska, Hannelore (preprint): Buoyancy and polarity driven accumulation of dissolved organic matter in the sea surface microlayer during a phytoplankton bloom. https://doi.org/10.5194/egusphere-2025-6563
References:
Bercovici, Sarah; Dittmar, Thorsten; Niggemann, Jutta (2023): Processes in the Surface Ocean Regulate Dissolved Organic Matter Distributions in the Deep. Global Biogeochemical Cycles, 37(12), e2023GB007740, https://doi.org/10.1029/2023GB007740
D'Andrilli, Juliana; Cooper, William T; Foreman, Christine M; Marshall, Alan G (2015): An ultrahigh‐resolution mass spectrometry index to estimate natural organic matter lability. Rapid Communications in Mass Spectrometry, 29(24), 2385-2401, https://doi.org/10.1002/rcm.7400
D'Andrilli, Juliana; Junker, James R; Smith, Heidi J; Scholl, Eric A; Foreman, Christine M (2019): DOM composition alters ecosystem function during microbial processing of isolated sources. Biogeochemistry, 142(2), 281-298, https://doi.org/10.1007/s10533-018-00534-5
Flerus, Ruth; Lechtenfeld, Oliver Jens; Koch, Boris P; McCallister, S Leigh; Schmitt-Kopplin, Philippe; Benner, Ronald H; Kaiser, Karl; Kattner, Gerhard (2012): A molecular perspective on the ageing of marine dissolved organic matter. Biogeosciences, 9(6), 1935-1955, https://doi.org/10.5194/bg-9-1935-2012
Koch, Boris P; Dittmar, Thorsten (2006): From mass to structure: an aromaticity index for high-resolution mass data of natural organic matter. Rapid Communications in Mass Spectrometry, 20(5), 926-932, https://doi.org/10.1002/rcm.2386
Waska, Hannelore; Banko-Kubis, Hanne Marie (2024): Dissolved organic matter released from beach wrack is source-specific and molecularly highly diverse. Biogeochemistry, 167(8), 1057-1078, https://doi.org/10.1007/s10533-024-01159-7
Project(s):
Funding:
German Research Foundation (DFG), grant/award no. 451574234: FOR 5267 - Biogeochemical processes and Air-sea exchange in the Sea-Surface microlayer (BASS)
Coverage:
Latitude: 53.514800 * Longitude: 8.146300
Date/Time Start: 2023-05-18T03:53:00 * Date/Time End: 2023-06-15T03:27:00
Minimum DEPTH, water, experiment: 0.0 m * Maximum DEPTH, water, experiment: 0.4 m
Event(s):
Parameter(s):
| # | Name | Short Name | Unit | Principal Investigator | Method/Device | Comment |
|---|---|---|---|---|---|---|
| 1 | Type of study | Study type | Zöbelein, Jasper | |||
| 2 | Phase | Phase | Zöbelein, Jasper | algal bloom phase | ||
| 3 | LATITUDE | Latitude | Zöbelein, Jasper | Geocode | ||
| 4 | LONGITUDE | Longitude | Zöbelein, Jasper | Geocode | ||
| 5 | DEPTH, water, experiment | Depth water exp | m | Zöbelein, Jasper | Geocode | |
| 6 | DATE/TIME | Date/Time | Zöbelein, Jasper | Geocode | ||
| 7 | Replicate | Repl | Zöbelein, Jasper | extraction duplicate a or b | ||
| 8 | Filter | Filter | Zöbelein, Jasper | Glass Fiber Filter (GFF,0.7µm) or Polycarbonate Filter (PC, 0.2µm) | ||
| 9 | Carbon, organic, dissolved | DOC | µmol/l | Zöbelein, Jasper | High-temperature catalytic combustion, Shimadzu, Shimadzu TOC-VCPH | |
| 10 | Nitrogen, organic, dissolved | DON | µmol/l | Zöbelein, Jasper | High-temperature catalytic combustion, Shimadzu, Shimadzu TOC-VCPH equipped with TDN unit | |
| 11 | Carbon, organic, dissolved, solid phase extractable | DOC SPE | µmol/l | Zöbelein, Jasper | High-temperature catalytic combustion, Shimadzu, Shimadzu TOC-VCPH | |
| 12 | Nitrogen, organic, dissolved, solid phase extractable | DON SPE | µmol/l | Zöbelein, Jasper | High-temperature catalytic combustion, Shimadzu, Shimadzu TOC-VCPH equipped with TDN unit | |
| 13 | Carbon, organic, dissolved, permeated | DOC per | µmol/l | Zöbelein, Jasper | High-temperature catalytic combustion, Shimadzu, Shimadzu TOC-VCPH | |
| 14 | Extraction efficiency | EE | % | Zöbelein, Jasper | Calculated | |
| 15 | Extraction budget | E budget | % | Zöbelein, Jasper | Calculated | ExtractionEfficiency + permeated-DOC) / DOC |
| 16 | Fluorescence, dissolved organic matter | fDOM | RFU | Zöbelein, Jasper | Fluorometer/Turbiditymeter, Turner Designs, Aqualog handheld 8000-101 [wavelengths 350 nm excitation, 420 nm detection] | |
| 17 | Degradation index | DI | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | calculated after Flerus et al. (2012) | |
| 18 | Index of biological formation and transformation | IBIO | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | calculated after Bercovici et al. (2023) | |
| 19 | Index of photodegradation | Iphoto | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | calculated after Bercovici et al. (2023) | |
| 20 | Hydrogen/Carbon ratio | H/C | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted Hydrogen-to-Carbon ratio | |
| 21 | Oxygen/Hydrogen ratio | O/H | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted Oxygen-to-Carbon ratio | |
| 22 | Aromaticity index, modified | AI mod | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted average of modified Aromaticity index after Koch and Dittmar (2006) | |
| 23 | Aromatic compounds | AC | % | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | peak intensity weighted of aromatic compounds (Aimod > 0.5) after Koch (2006) |
| 24 | Molecular lability boundary | MLB wL | % | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | peak intensity weighted molecular lability boundary, calculated after D'Andrilli et al. (2015) |
| 25 | Carbohydrate-like | Carbohydrate-like | % | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | (O/C > 0.6 & O/C ≤ 1.2 & H/C > 1.5 & H/C ≤ 2.5) calculated after D'Andrilli et al. (2019) |
| 26 | Lipid-like | Lipid-like | % | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | (O/C ≤ 0.29 & H/C > 1.6 & H/C ≤ 2.5) calculated after D'Andrilli et al (2019) |
| 27 | Protein-derived | Protein-derived | % | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | (O/C≥0.29 & O/C≤ 0.6 & H/C>1.5 & H/C≤2.5) calculated after D'Andrilli et al (2019) |
| 28 | Laminarin-indicative | Laminarin-indicative | ‰ | Zöbelein, Jasper | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) | intensity weighted sum of laminarin like homologue series, calculated after Waska and Banko-Kubis (2024) |
| 29 | Infrared band integral, carbohydrate-associated | Iraw(1065 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of fitted component centered at 1065 cm-1; assigned to carbohydrate-like compounds |
| 30 | Infrared band integral, protein-associated | Iraw(1665 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of fitted component centered at 1665 cm-1; assigned to protein-like compounds |
| 31 | Infrared band integral, OH/NH stretching region | Iraw(O-H / N-H)) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of OH/NH stretching region (3390, 3185, 2930, 2510 cm-1) |
| 32 | Infrared band integral, CH stretching region | Iraw(2940 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of CH stretching region (2940 cm-1) |
| 33 | Infrared band integral, C=O stretching region | Iraw(1730 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of C=O stretching region (1730 cm-1) |
| 34 | Infrared band integral, C-H deformation / OH bending | Iraw(C-H deform / O-H bending) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of C-H deformation and OH bending (1445, 1390 cm-1) |
| 35 | Infrared band integral, aromatic C-O stretch | Iraw(1309 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of aromatic ester C-O stretch / aryl-O / amide III band (1309 cm-1) |
| 36 | Infrared band integral, C-O / C-O-C stretch | Iraw(C-O/C-O-C) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Integrated area of esters, ethers and secondary alcohols C-O stretch (1215, 1165 cm-1) |
| 37 | - | - | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Carbon, total [arbitrary units]; Integrated area of all carbon related functional groups (2940, 1730, 1665, 1445, 1390, 1309, 1215, 1165, 1065 cm-1) | |
| 38 | Spectral intensity, total | Iall | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration | Combined integrated area of all decomposed peaks (3390,3185, 2940, 2930, 2510, 1730, 1665, 1445, 1390, 1309, 1215, 1165, 1065 cm-1) |
| 39 | Infrared band integral, carbohydrate-associated, corrected | Icorrected(1065 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled | Combined integrated area of fitted component centered at 1065 cm-1; assigned to carbohydrate-like compounds, corrected for sample variabiliy and DOC scaling |
| 40 | Infrared band integral, protein-associated, corrected | Icorrected(1665 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled | Integrated area of fitted component centered at 1665 cm-1; assigned to protein-like compounds, corrected for sample variabiliy and DOC scaling |
| 41 | Infrared band integral, OH/NH stretching region, corrected | Icorrected(O-H / N-H) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled | Integrated area of OH/NH stretching region (3390, 3185, 2930, 2510 cm-1), corrected for sample variabiliy and DOC scaling |
| 42 | Infrared band integral, CH stretching region, corrected | Icorrected(2940 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled | Integrated area of CH stretching region (2940 cm-1), corrected for sample variabiliy and DOC scaling |
| 43 | Infrared band integral, C=O stretching region, corrected | Icorrected(1730 cm-1) | arbitrary units | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled | Integrated area of C=O stretching region (1730 cm-1), corrected for sample variabiliy and DOC scaling |
| 44 | Infrared band integral, carbohydrate-associated, relative to total carbon signal | RC(1065 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total carbon signal | Integrated area of fitted component centered at 1065 cm-1; assigned to carbohydrate-like compounds,relative integral with respect to total carbon signal | |
| 45 | Infrared band integral, protein-associated, relative to total carbon signal | RC(1665 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total carbon signal | Integrated area of fitted component centered at 1665 cm-1; assigned to protein-like compounds, relative integral with respect to total carbon signal | |
| 46 | Infrared band integral, CH stretching region, relative to total carbon signal | RC(2940 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total carbon signal | Integrated area of CH stretching region (2940 cm-1), relative integral with respect to total carbon signal | |
| 47 | Infrared band integral, C=O stretching region, relative to total carbon signal | RC(1730 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total carbon signal | Integrated area of C=O stretching region (1730 cm-1), relative integral with respect to total carbon signal | |
| 48 | Infrared band integral, carbohydrate-associated, relative to total spectral intensity | Rall(1065 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total spectral intensity | Integrated area of fitted component centered at 1065 cm-1; assigned to carbohydrate-like compounds,relative integral with respect to total spectral intensity | |
| 49 | Infrared band integral, protein-associated, relative to total spectral intensity | Rall(1665 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total spectral intensity | Integrated area of fitted component centered at 1665 cm-1; assigned to protein-like compounds, relative integral with respect to total spectral intensity | |
| 50 | Infrared band integral, CH stretching region, relative to total spectral intensity | Rall(2940 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total spectral intensity | Integrated area of CH stretching region (2940 cm-1), relative integral with respect to total spectral intensity | |
| 51 | Infrared band integral, C=O stretching region, relative to total spectral intensity | Rall(1730 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; ratio with total spectral intensity | Integrated area of C=O stretching region (1730 cm-1), relative integral with respect to total spectral intensity | |
| 52 | Infrared band integral, carbohydrate-associated, normalized, corrected | Inorm(1065 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled; normalised | Integrated area of fitted component centered at 1065 cm-1; assigned to carbohydrate-like compounds, corrected for sample variabiliy and DOC scaling, normalised with max data point | |
| 53 | Infrared band integral, protein-associated, normalized, corrected | Inorm(1665 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled; normalised | Integrated area of fitted component centered at 1665 cm-1; assigned to protein-like compounds, corrected for sample variabiliy and DOC scaling, normalised with max data point | |
| 54 | Infrared band integral, OH/NH stretching region, normalized, corrected | Inorm(O-H / N-H) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled; normalised | Integrated area of OH/NH stretching region (3390, 3185, 2930, 2510 cm-1), corrected for sample variabiliy and DOC scaling, normalised with max data point | |
| 55 | Infrared band integral, CH stretching region, normalized, corrected | Inorm(2940 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled; normalised | Integrated area of CH stretching region (2940 cm-1), corrected for sample variabiliy and DOC scaling, normalised with max data point | |
| 56 | Infrared band integral, C=O stretching region, normalized, corrected | Inorm(1730 cm-1) | Sawle, Shubham | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS); baseline correction; peak decomposition; band integration; sample volume corrected and DOC scaled; normalised | Integrated area of C=O stretching region (1730 cm-1), corrected for sample variabiliy and DOC scaling, normalised with max data point |
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0) (License comes into effect after moratorium ends)
Status:
Curation Level: Enhanced curation (CurationLevelC)
Size:
3211 data points
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