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Atmospheric Measurement Techniques An interactive open-access journal of the European Geosciences Union
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Discussion papers
https://doi.org/10.5194/amt-2018-446
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/amt-2018-446
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: research article 21 Jan 2019

Submitted as: research article | 21 Jan 2019

Review status
This discussion paper is a preprint. A revision of this manuscript was accepted for the journal Atmospheric Measurement Techniques (AMT) and is expected to appear here in due course.

Validity and limitations of simple reaction kinetics to calculate concentrations of organic compounds from ion counts in PTR-MS

Rupert Holzinger1, W. Joe F. Acton2, William J. Bloss3, Martin Breitenlechner4, Leigh R. Crilley3, Sébastien Dusanter5, Marc Gonin6, Valerie Gros7, Frank N. Keutsch4, Astrid Kiendler-Scharr8, Louisa J. Kramer3, Jordan E. Krechmer9, Baptiste Languille7, Nadine Locoge5, Felipe Lopez-Hilfiker6, Dušan Materić1, Sergi Moreno10, Eiko Nemitz11, Lauriane L. J. Quéléver12, Roland Sarda Esteve7, Stéphane Sauvage5, Simon Schallhart13,a, Roberto Sommariva3, Ralf Tillmann8, Sergej Wedel8, David R. Worton10, Kangming Xu1, and Alexander Zaytsev4 Rupert Holzinger et al.
  • 1Institute for Marine and Atmospheric Research, Utrecht, IMAU, Utrecht University, the Netherlands
  • 2Lancaster Environment Centre, Lancaster University, Lancaster, LA1 4YQ, UK
  • 3School of Geography, Earth and Environmental Sciences, University of Birmingham, Birmingham, B15 2TT, UK
  • 4John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA
  • 5IMT Lille Douai, Université Lille, SAGE – Département Sciences de l’Atmosphère et Génie de l’Environnement, F-59000
  • 6TOFWERK AG, Switzerland
  • 7LSCE, Laboratoire des Sciences du Climat et de l’Environnement, Unité Mixte CEA-CNRS-UVSQ, IPSL, CEA/Orme des Merisiers, 91191 Gif-sur-Yvette, France
  • 8Institute of Energy and Climate Research, IEK-8: Troposphere, Forschungszentrum Jülich GmbH, Jülich, Germany
  • 9Aerodyne Research Inc. Billerica, MA, 01821 USA
  • 10National Physical Laboratory, Hampton Road, Teddington, Middlesex, TW11 0LW, UK. Lille, France
  • 11Centre for Ecology & Hydrology, CEH, Bush Estate, Penicuik, Midlothian, EH26 0QB, UK
  • 12Institute for Atmospheric and Earth System Research – INAR/ Physics, P.O. Box 64, FI-00014 University of Helsinki, Finland
  • 13Finnish Meteorological Institute, P.O. Box 503, FI-00101 Helsinki, Finland
  • anow at: Finnish Meteorological Institute, Helsinki, Finland

Abstract. In September 2017, we conducted the Proton-transfer-reaction mass-spectrometry (PTR-MS) Intercomparison campaign at CABauw (PICAB), a rural site in central Netherlands. Nine research groups deployed a total of eleven instruments covering a wide range of instrument types and performance. We applied a new calibration method based on fast injection of a gas standard through a sample loop. This approach allows calibrations on time scales of seconds and within a few minutes an automated sequence can be run allowing to retrieve diagnostic parameters that indicate the performance status. We developed a method to retrieve the mass dependent transmission from the fast calibrations, which is an essential characteristic of PTR-MS instruments, limiting the potential to calculate concentrations based on counting statistics and simple reaction kinetics in the reactor/drift tube. Our measurements show that PTR-MS instruments follow the simple reaction kinetics if operated in the standard range for pressures and temperature of the reaction chamber (i.e. 1–4 mbar, 30–120 ℃, respectively), and a reduced field strength E/N in the range of 100–160 Td. If artefacts can be ruled out, it becomes possible to quantify the signals of uncalibrated organics with accuracies better than ±30 %. The simple reaction kinetics approach produces less accurate results at E/N levels below 100 Td, because significant fractions of primary ions form water hydronium clusters. De-protonation through reactive collisions of protonated organics with water molecules need to be considered when the collision energy is a substantial fraction of the exoergicity of the proton transfer reaction, and/or if protonated organics undergo many collisions with water molecules.

Rupert Holzinger et al.
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Rupert Holzinger et al.
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