Saville, Jack; Witwicky, Julien; Gautier, Elsa; Savarino, Joël (2026): ESI-Orbitrap nitrate and sulphate isotopologue data obtained from extended, continuous infusions [dataset]. PANGAEA, https://doi.org/10.1594/PANGAEA.990372
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Published: 2026-08-05 • DOI registered: 2026-09-02
Abstract:
In an attempt to quantify the stability of nitrate and sulphate isotopologue ratios meausred by ESI-Orbitrap using Allan deviation and Hadamard deviation metrics, these long duration (12 hour or 20 hour) ESI-Orbitrap continuous acquisitions were acquired from pure, 45uM NaNO3 or Na2SO4 methanolic solutions, infused to ESI-Orbitrap at 4 uL/min by syringe pump. Acquisitions were made in both M0 and no-M0 modes for NO3 and HSO4, with parameters as described by Saville et al. (in prep).
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
Funding:
European Research Council (ERC), grant/award no. 101054558: Deciphering the Oxidizing Capacity of the PAST atmosphere
Comment:
File descriptions:
Level 1 data raw files:
.RAW files are high-resolution mass spectra obtained by ESI-Orbitrap during a continuous NO3 or HSO4 acquisition, containing data for both M0 and no-M0 modes (.raw files are approximately 500 MB each (x2)).
.isox files are csv-format tables containing isotopologue data extracted from .RAW files using IsoX software (Version 2022, Thermo Fisher), after splitting into M0 and no-M0 acquisitions. (.isox file (.isox files are approximately 60 MB each (x4)).
Metadata file sequence.csv lists the identity of each.
License:
Creative Commons Attribution 4.0 International (CC-BY-4.0)
Status:
Curation Level: Basic curation (CurationLevelB)
Size:
466.5 MBytes