Saville, Jack; Witwicky, Julien; Gautier, Elsa; Savarino, Joël (2026): ESI-Orbitrap sulphate isotopologue data for Dome C aerosol samples [dataset]. PANGAEA, https://doi.org/10.1594/PANGAEA.990367
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Published: 2026-08-05 • DOI registered: 2026-09-02
Abstract:
These ESI-Orbitrap MS sulphate isotopologue data quantify d34S-SO4, D33S-SO4, d18O-SO4 and D17O-SO4 in selected high-volume aerosol samples collected outside Concordia station (75°06'S, 123°20'E, 3233 m a.s.l.) from January - December 2011. The HSO4- isotopologue data were acquired and processed following the ESI-Orbitrap protocol for natural samples detailed by Saville et al. (in prep), using the Orbitrap Exploris 240 mass spectrometer (Thermo Fisher). The dataset, obtained in an experiment conducted in 2025, was acquired for comparison with traditional EA-IRMS (D17O) and MC-ICP-MS (d34S, D33S) isotope meausrements previously made on the same samples (Ishino et al., 2017; 2019; 2021), to test the performance of ESI-Orbitrap for SO4 isotopic analysis.
Supplement to:
Saville, Jack; Witwicky, Julien; Gautier, Elsa; Lamothe, Alexis; Kuhlbusch, Nils Johannes; Alexander, Becky; Schauer, Andrew; Burke, Andrea; Prabhat, Priyesh; Stüeken, Eva; Garber, Joshua; Caillon, Nicolas; Savarino, Joël (2026): Electrospray-Orbitrap Analysis of Nitrate and Sulfate Isotopologues in Natural Samples: Performance and Constraints. Analytical Chemistry, 98(36), 26323-26338, https://doi.org/10.1021/acs.analchem.6c00183
References:
Ishino, Saki; Hattori, Shohei; Legrand, M; Chen, Qianjie; Alexander, Brian; Shao, Jun; Huang, J; Jaeglé, L; Jourdain, Bruno; Preunkert, Suzanne; Yamada, A; Yoshida, Naohiro; Savarino, Joël (2021): Regional Characteristics of Atmospheric Sulfate Formation in East Antarctica Imprinted on 17 O‐Excess Signature. Journal of Geophysical Research: Atmospheres, 126(6), e2020JD033583, https://doi.org/10.1029/2020JD033583
Ishino, Sakiko; Hattori, Shohei; Savarino, Joël; Jourdain, Bruno; Preunkert, Susanne; Legrand, Michel; Caillon, Nicolas; Barbero, Albane; Kuribayashi, Kota; Yoshida, Naohiro (2017): Seasonal variations of triple oxygen isotopic compositions of atmospheric sulfate, nitrate, and ozone at Dumont d'Urville, coastal Antarctica. Atmospheric Chemistry and Physics, 17(5), 3713-3727, https://doi.org/10.5194/acp-17-3713-2017
Ishino, Sakiko; Hattori, Shohei; Savarino, Joël; Legrand, Michel; Albalat, Emmanuelle; Albarede, Francis; Preunkert, Susanne; Jourdain, Bruno; Yoshida, Naohiro (2019): Homogeneous sulfur isotope signature in East Antarctica and implication for sulfur source shifts through the last glacial-interglacial cycle. Scientific Reports, 9(1), 12378, https://doi.org/10.1038/s41598-019-48801-1
Funding:
European Research Council (ERC), grant/award no. 101054558: Deciphering the Oxidizing Capacity of the PAST atmosphere
Coverage:
Latitude: -75.100000 * Longitude: 123.340000
Minimum Elevation: 3233.0 m * Maximum Elevation: 3233.0 m
Event(s):
Comment:
File descriptions:
Level 1 data raw files:
Series of .RAW files are high-resolution mass spectra obtained by ESI-Orbitrap during an acquisition sequence, in M0 mode
Series of .isox files with the same file names as the .RAW files are csv-format tables containing isotopologue data extracted from .RAW files using IsoX software (Version 2022, Thermo Fisher)
Metadata file sequence.csv lists the identity of each .RAW file, in addition to acquisition parameters, in the sequence.
Level 4 treated data files:
results_YYYY-MM-DD.xlsx for the sequence, contains sheets tabulating injection average isotopologue ratios and metadata, bracketed isotopologue delta values for each sample injection and a summary of bracketed internal delta values where replicate analyses are averaged
DC-2011-HSO4_calibrated_M0-only_YYYY-MM-DD.xlsx, for each sample batch, contains sheets tabulating uncalibrated delta values, calibrated delta values, and derived capital Delta values, as well as calibration metadata
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0)
Status:
Curation Level: Basic curation (CurationLevelB)
Size:
880.6 MBytes