Saville Jack jack.saville@univ-grenoble-alpes.fr 0000-0003-0492-0720 Witwicky Julien Gautier Elsa elsa.gautier@univ-grenoble-alpes.fr 0000-0003-3053-8349 Savarino Joël joel.savarino@cnrs.fr 0000-0002-6708-9623 2026 ESI-Orbitrap nitrate and sulphate isotopologue data obtained from extended, continuous infusions dataset https://doi.org/10.1594/PANGAEA.990372 2026-08-05T00:04:53 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). Saville Jack jack.saville@univ-grenoble-alpes.fr 0000-0003-0492-0720 Witwicky Julien Gautier Elsa elsa.gautier@univ-grenoble-alpes.fr 0000-0003-3053-8349 Lamothe Alexis Kuhlbusch Nils Johannes 0009-0008-0913-8678 Alexander Becky Schauer Andrew Burke Andrea Prabhat Priyesh 0000-0003-1491-3794 Stüeken Eva ees4@st-andrews.ac.uk Garber Joshua Caillon Nicolas nicolas.caillon@univ-grenoble-alpes.fr 0000-0002-6318-6194 Savarino Joël joel.savarino@cnrs.fr 0000-0002-6708-9623 2026 Electrospray-Orbitrap Analysis of Nitrate and Sulfate Isotopologues in Natural Samples: Performance and Constraints journal article Analytical Chemistry 98(36) https://doi.org/10.1021/acs.analchem.6c00183 26323-26338 European Research Council ERC https://erc.europa.eu https://doi.org/10.13039/501100000781 101054558 Deciphering the Oxidizing Capacity of the PAST atmosphere https://cordis.europa.eu/project/id/101054558/fr 466.5 CC-BY-4.0 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/ 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. CurationLevelB Basic curation https://wiki.pangaea.de/wiki/Curation_levels citable Isotopologue Nitrate isotopes Orbitrap stability sulfate isotopes author103391 author111390 author114690 author114691 author119304 author119305 author119306 author119307 author119308 author119309 author23145 author33341 author66930 award4788 curlevel20 funder20666 journal957 license21 ref137692 term54003 term68466 term70064 term77125 term77126