PANGAEA_990372 ESI-Orbitrap nitrate and sulphate isotopologue data obtained from extended, continuous infusions Saville, Jack; Witwicky, Julien; Gautier, Elsa; Savarino, Joël ESI-Orbitrap nitrate and sulphate isotopologue data obtained from extended, continuous infusions 2026-08-05 PANGAEA Dataset https://doi.pangaea.de/10.1594/PANGAEA.990372 Earth Science geoscientificInformation Isotopologue Nitrate isotopes Orbitrap stability sulfate isotopes Complete unrestricted CC-BY-4.0: Creative Commons Attribution 4.0 International English PANGAEA Data Publisher for Earth & Environmental Science https://www.pangaea.de/ Data Center Contact Michael Diepenbroek info@pangaea.de

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Bremen Bremen 28359 Germany online 466.5 MBytes application/zip 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

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). ** For all details see the full metadata description at "https://doi.pangaea.de/10.1594/PANGAEA.990372"! ** 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.

https://doi.org/10.1021/acs.analchem.6c00183 Electrospray-Orbitrap Analysis of Nitrate and Sulfate Isotopologues in Natural Samples: Performance and Constraints DIF 9.4 2026-08-05 2026-10-02