Organic pesticide database with 716 molecules analyzed with chemical ionization mass spectrometry. Reagent ions: bromide, protonated acetone, hydronium ion, dioxide.

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dc.contributor.affiliationUniversity of Helsinki - Bortolussi, Federica
dc.contributor.affiliationUniversity of Tampere - Partovi, Fariba
dc.contributor.affiliationKarsa (Finland) - Joona, Mikkilä
dc.contributor.affiliationUniversity of Helsinki - Matti, Rissanen
dc.contributor.authorBortolussi, Federica
dc.contributor.authorPartovi, Fariba
dc.contributor.authorJoona, Mikkilä
dc.contributor.authorMatti, Rissanen
dc.date.accessioned2025-03-24T15:17:03Z
dc.date.issued2024-06-17
dc.date.issued2024-06-17
dc.descriptionThe dataset joins the measurements output of two standard mixtures from GALAB Laboratories, containing 404 and 312 pesticides. The measurements were conducted at Karsa Oy with a thermal desorption multi-scheme chemical ionization inlet operating at atmospheric pressure, coupled to a linear trap quadrupole orbitrap mass spectrometer. The dataset contains: name of the compound CAS identifier SMILES signal of the compound with a sample analyzed at a specific concentration and with a specific ionization method. Reagent ions: bromide protonated acetone hydronium ion dioxide Sample concentrations: 10 pg/µl 20 pg/µl 100 pg/µl 1 ng/µl 2,5 ng/µl   The dataset has been analysed in the publications: Bortolussi, F., Sandström, H., Partovi, F., Mikkilä, J., Rinke, P., and Rissanen, M.: Technical note: Towards atmospheric compound identification in chemical ionization mass spectrometry with pesticide standards and machine learning, Atmos. Chem. Phys., 25, 685–704, https://doi.org/10.5194/acp-25-685-2025, 2025.
dc.identifierhttps://doi.org/10.5281/zenodo.11208543
dc.identifier.urihttps://hydatakatalogi-test-24.it.helsinki.fi/handle/123456789/9923
dc.rightsOpen
dc.rights.licensecc-by-4.0
dc.titleOrganic pesticide database with 716 molecules analyzed with chemical ionization mass spectrometry. Reagent ions: bromide, protonated acetone, hydronium ion, dioxide.
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