de.pangaea.dataset990372 und dataset PANGAEA
info@pangaea.de
https://www.pangaea.de/ information pointOfContact 2026-10-02T13:33:56Z https://doi.pangaea.de/10.1594/PANGAEA.990372 <gco:CharacterString>ESI-Orbitrap nitrate and sulphate isotopologue data obtained from extended, continuous infusions</gco:CharacterString> 2026-08-05T00:04:53 publication https://doi.org/10.1594/PANGAEA.990372 Saville, Jack
jack.saville@univ-grenoble-alpes.fr
https://orcid.org/0000-0003-0492-0720 information author Witwicky, Julien author Gautier, Elsa
elsa.gautier@univ-grenoble-alpes.fr
https://orcid.org/0000-0003-3053-8349 information author Savarino, Joël
joel.savarino@cnrs.fr
https://orcid.org/0000-0002-6708-9623 information author PANGAEA
info@pangaea.de
https://www.pangaea.de/ information publisher tableDigital 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). completed Isotopologue Nitrate isotopes Orbitrap stability sulfate isotopes theme <gco:CharacterString>PANGAEA Keyword List</gco:CharacterString> 1995-01-01 creation PANGAEA
info@pangaea.de
https://www.pangaea.de/ information pointOfContact copyright copyright CC-BY-4.0: Creative Commons Attribution 4.0 International textTable und geoscientificInformation 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. application/zip unknown https://download.pangaea.de/dataset/990372/files/Orbitrap%20continuous%20acquisitions%20NO3%20HSO4.zip download dataset The data set was checked for completeness, correctness, and consistency of metainformation. Validity of used methods was checked and - if applicable - precision and range of data. Supplement to <gco:CharacterString>Electrospray-Orbitrap Analysis of Nitrate and Sulfate Isotopologues in Natural Samples: Performance and Constraints</gco:CharacterString> 2026-01-01 publication https://doi.org/10.1021/acs.analchem.6c00183 Saville, Jack
jack.saville@univ-grenoble-alpes.fr
https://orcid.org/0000-0003-0492-0720 information author Witwicky, Julien author Gautier, Elsa
elsa.gautier@univ-grenoble-alpes.fr
https://orcid.org/0000-0003-3053-8349 information author Lamothe, Alexis author Kuhlbusch, Nils Johannes https://orcid.org/0009-0008-0913-8678 information author Alexander, Becky author Schauer, Andrew author Burke, Andrea author Prabhat, Priyesh https://orcid.org/0000-0003-1491-3794 information author Stüeken, Eva
ees4@st-andrews.ac.uk
author Garber, Joshua author Caillon, Nicolas
nicolas.caillon@univ-grenoble-alpes.fr
https://orcid.org/0000-0002-6318-6194 information author Savarino, Joël
joel.savarino@cnrs.fr
https://orcid.org/0000-0002-6708-9623 information author documentDigital Analytical Chemistry 98(36) 26323-26338