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Atmospheric Measurement Techniques An interactive open-access journal of the European Geosciences Union
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Volume 9, issue 7
Atmos. Meas. Tech., 9, 3263-3281, 2016
https://doi.org/10.5194/amt-9-3263-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
Atmos. Meas. Tech., 9, 3263-3281, 2016
https://doi.org/10.5194/amt-9-3263-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.

Research article 25 Jul 2016

Research article | 25 Jul 2016

Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM

Hilkka Timonen1, Mike Cubison2, Minna Aurela1, David Brus1, Heikki Lihavainen1, Risto Hillamo1, Manjula Canagaratna3, Bettina Nekat4, Rolf Weller3, Douglas Worsnop3, and Sanna Saarikoski1 Hilkka Timonen et al.
  • 1Atmospheric composition research, Finnish Meteorological Institute, Helsinki, Finland
  • 2TOFWERK AG, Thun, Switzerland
  • 3Aerodyne Research Inc., Billerica, MA, USA
  • 4The Alfred Wegener Institute, Helmholtz Centre for Polar and Marine Research, Bremerhaven, Germany

Abstract. The applicability, methods and limitations of constrained peak fitting on mass spectra of low mass resolving power (m∕Δm50 ∼ 500) recorded with a time-of-flight aerosol chemical speciation monitor (ToF-ACSM) are explored. Calibration measurements as well as ambient data are used to exemplify the methods that should be applied to maximise data quality and assess confidence in peak-fitting results. Sensitivity analyses and basic peak fit metrics such as normalised ion separation are employed to demonstrate which peak-fitting analyses commonly performed in high-resolution aerosol mass spectrometry are appropriate to perform on spectra of this resolving power. Information on aerosol sulfate, nitrate, sodium chloride, methanesulfonic acid as well as semi-volatile metal species retrieved from these methods is evaluated. The constants in a commonly used formula for the estimation of the mass concentration of hydrocarbon-like organic aerosol may be refined based on peak-fitting results. Finally, application of a recently published parameterisation for the estimation of carbon oxidation state to ToF-ACSM spectra is validated for a range of organic standards and its use demonstrated for ambient urban data.

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The applicability, methods and limitations of constrained peak fitting on mass spectra of low mass resolving power (m∕Δm50 ∼ 500) recorded with a time-of-flight aerosol chemical speciation monitor (ToF-ACSM) are explored. Calibration measurements and ambient data are used to exemplify the methods that should be applied to maximise data quality and assess confidence in peak-fitting results.
The applicability, methods and limitations of constrained peak fitting on mass spectra of low...
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