Molecular Analysis of Aerosol and Seawater Samples from the expedition ARTofMELT, Arctic Ocean, 2023

Lotte D. Thomsen, Martine Rasmusen, Helena M. Christensen, Celine R. Frederiksen, Jennie S. Schmidt, Tina Santl-Temkiv, Henrik Skov, Merete Bilde, Paul Zieger, Marianne Glasius

Aerosol filter samples and seawater extracts were analyzed using ultra-high-performance liquid chromatography coupled to Orbitrap Mass Spectrometry (UHPLC-MS).

The analysis provides molecular annotation of the organic compounds in the aerosol phase, and the identified compounds were also found in the seawater samples. Thereby, the data provide an examination of the molecular composition of Arctic aerosols and the influence of sea spray. A sample overview, the raw data, and processed data are provided.

Aerosol samples were collected on filters using a high-volume sampler in the Arctic Ocean during the ARTofMELT expedition from May 12 to June 13, 2023, resulting in 15 aerosol filter samples. Seawater samples were collected during the expedition on May 10, May 17, May 28, and June 2, 2023. In addition, four aerosol filter samples were collected at Villum Research Station in northeastern Greenland from May 15 to June 12, 2023.

AtmosphereAerosolsMarine aerosolsNon-targeted analysisChemical analysisMolecular compositionARTofMELTIcebreaker OdenARTofMELT 2023 expedition

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Data description

This dataset contains processed and raw data from the ARTofMELT campaign. The data are provided as seven comma delimited csv files along with a READ_ME file.

1. Sample_Overview_ARTofMELT_Aerosols.csv

Provides an overview of the aerosol collected during ARTofMELT.

• Sample ID Sample identifier in the format ODXX, where XX is the filter number.
• Start day Date and time when sample collection began (DD-MM-YY HH:MM:SS). For non-sampling entries, this field indicates whether the sample was a control, biological control, or calibration sample.
• Stop day Date and time when sample collection ended (DD-MM-YY HH:MM:SS).
• Duration Total elapsed time between the start and end of sampling.
• Time of pollution control Total time during which the high-volume sampler was halted by the pollution-control system.
• Total operation time Effective aerosol sampling time, calculated as the total duration minus the time during which the sampler was halted by the pollution-control system.

2. Sample_Overview_Villum_Research_Station_Aerosols.csv

• Sample ID Sample identifier in the format VRS X, where X is the filter number.
• Start day Date and time when sample collection began (DD-MM-YY). For non-sampling entries, this field indicates whether the sample was a control, biological control, or calibration sample.
• Stop day Date and time when sample collection ended (DD-MM-YY).
• Volume (m3) Total air volume passed through the filter.

3. Sample_Overview_Seawater.csv

• Sample ID Sample identifier in the format AoM_seawater_X, where X is the sample number.
• Sampling day Date of seawater collection.
• Sampling time Time of seawater collection.
• Depth (m) Sampling depth in meters.
• Volume sampled (L) Volume of seawater collected, in liters.
• Coordinates Geographic coordinates of the sampling location.
• Note Additional information about the surrounding environment or sampling conditions.

4. Sampling_time.csv

Describes the periods during which the high-volume aerosol sampler was operating.

• Sampling ID Aerosol filter identifier corresponding to ODXX, but without the OD prefix.
• Start_date Date when the sampling period began.
• Start_time Time when the sampling period began.
• Stop_date Date when the sampling period ended.
• Stop_time Time when the sampling period ended.
• Time_on Duration during which the high-volume sampler actively collected aerosols before being halted by the pollution-control system.

5. Raw_data_Compound_Discoverer.csv

This file contains the relevant columns from the Compound Discoverer output used for the non-targeted analysis of samples from ARTofMELT, Villum Research Station, and Disko Bay. Data from Disko Bay were included only to support compound detection in the ARTofMELT and Villum Research Station samples and were not used in the subsequent data analysis.

• Tag User-defined tag indicating irregularities or other relevant information about a detected feature.
• Name Compound name, if a database or library match was found.
• Formula Assigned molecular formula.
• Annot. Source: Predicted Compositions Indicates whether a molecular formula could be assigned.
• Annot. Source: mzCloud Search Indicates whether the feature matched an entry in mzCloud.
• Annot. Source: mzVault Indicates whether the feature matched an entry in a mzVault library.
• Annot. Source: MassList Search Indicates whether the feature matched an entry in any searched mass list.
• Annot. DeltaMass [ppm] Difference between the measured and theoretical m/z, expressed in ppm.
• Calc. MW Calculated molecular weight based on the assigned molecular formula.
• m/z Measured mass-to-charge ratio.
• Reference Ion Assigned ion species or adduct.
• RT Retention time of the detected feature.
• #mzCloud Results Number of matches found in the mzCloud database.
• mzVault Results Number of matches found in the mzVault database.
• mzCloud Best Match Confidence Confidence score (0–100) for the best mzCloud match.
• mzVault Best Match Confidence score (0–100) for the best mzVault match.
• mzVault Library Match [database] Indicates whether the compound matched an entry in the specified mzVault library.
• Mass List Match: Seawater Indicates whether the compound matched an entry in the mass list named Seawater.
• Mass List Match: Compounds_In_Arctic_standards Indicates whether the compound matched an entry in the mass list named 'Compounds_In_Arctic_standards'.
• MS2 Indicates whether an MS2 scan is available for the preferred ion listed in the Reference Ion column.
• MS2 purity [%] Estimated purity of the MS2 spectrum, expressed as a percentage (0–100%).
• Neutral losses Neutral losses identified from the MS2 spectrum.
• Area: [sample] Integrated chromatographic peak area of the feature in the specified sample. Sample names follow the format: Area: YYMMDD_MS type_SampleID_injection volume_extraction solvent_site_injection number (FXXX). Here, YYMMDD is the date of UHPLC-MS analysis; MS type indicates the acquisition mode (e.g., MS1 for full-scan analysis); SampleID identifies the sample, with the suffix JL indicating that the extraction was performed using a smaller filter punchout; injection volume specifies the injected volume; extraction solvent specifies the solvent used for extraction; site indicates the sampling location (ART = ARTofMELT, VRS = Villum Research Station, DB = Disko Bay); and injection number indicates the replicate injection number for that sample, as each extract was injected three times. FXXX refers to the overall injection number within the full analytical sequence.
• Area (Max.) Maximum integrated chromatographic peak area of the feature across all analyzed samples.
• Peak Rating [sample]: Peak rating assigned to the feature in the specified sample. Sample names follow the same format at described in Area: [sample].
• Peak Rating (Max) Highest peak rating assigned to the feature across all analyzed samples.

6. PythonProcessed_data_from_CompoundDiscoverer_ARTofMELT.csv

Contains the processed Compound Discoverer data. In addition to the relevant columns described for Raw_data_Compound_Discoverer.xlsx, this workbook contains the following derived and processed variables.

• Average fieldblank Average chromatographic peak area across the ARTofMELT field-blank samples.
• Mean_[sample ID] Mean chromatographic peak area calculated from three injections after blank subtraction and correction for sampling time, injection volume, filter fraction, and differences in analytical sensitivity.
• Elemental group Elemental class assigned according to the elemental composition of the feature.
• C, H, N, O, S, Br, Cl Number of atoms of each specified element in the assigned molecular formula.
• Halogens Total number of Br and Cl atoms in the assigned molecular formula.
• DBE Double bond equivalent, calculated as: DBE = 1 + C - (H + halogens - N) / 2
• O/C Oxygen-to-carbon atomic ratio.
• H/C Hydrogen-to-carbon atomic ratio.
• OS_C Approximate average oxidation state of carbon, calculated as: OS_C = 2(O/C) - H/C
• Median_all_ART: Median peak area across all ARTofMELT samples, calculated only for features detected in all samples (i.e., features with no zero values).

7. PythonProccesed_data_from_CompoundDiscoverer_Villum.csv

This workbook contains processed Compound Discoverer data from samples collected at Villum Research Station. The processing workflow and column structure are the same as for PythonProcessed_data_from_CompoundDiscoverer_ARTofMELT.xlsx, but the calculations and corrections were applied to the Villum Research Station dataset rather than the ARTofMELT dataset.

Comments

The expedition Data were collected during the ARTofMELT 2023 expedition on board the Swedish icebreaker Oden, which was organized by the Swedish Polar Research Secretariat from 8 May through 14 June, 2023.

Funding: Novo Nordisk Foundation (Grant NNF21OC0070653); Danish National Research Foundation (DNRF 172); US National Science Foundation Directorate for Geosciences (Grant AGS-2211153); Swedish Council for Research Infrastructures (Grant 2021-00153); Knut and Alice Wallenberg Foundation (Grant 2016-0024); Carlsberg Foundation; NUFI; Danish Environmental Protection Agency.

Project

ARTofMELT expedition in spring 2023.

Publisher

Bolin Centre Database

License

Open Data Commons Attribution License (ODC-By) v1.0

First name

Marianne

Last name or organisation

Glasius

Email address

glasius@chem.au.dk

Address

Department of Chemistry; Aarhus University

Postal code

8000

City

Aarhus

Country

Denmark

GCMD science keyword

Earth science

GCMD location

Ocean > Arctic Ocean

Dataset language

English

Begin date

2023-05-12

End date

2023-06-13

DOI

Time