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


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Rolf.Weller [ at ] awi.de

Abstract

The applicability, methods and limitations of constrained peak-fitting on mass spectra of low mass resolving power (m/dm50 ~ 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 sulphate, nitrate, sodium chloride, methanesulphonic 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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ISI/Scopus peer-reviewed
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Published
Eprint ID
40214
DOI 10.5194/amt-9-3263-2016

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Timonen, H. , Cubinson, M. , Aurela, M. , Brus, D. , Lihavainen, H. , Hillamo, R. , Canagaratna, M. , Nekat, B. , Weller, R. , Worsnop, D. and Saarikoski, S. (2016): Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM , Atmospheric Measurement Techniques, 9 , pp. 3263-3281 . doi: 10.5194/amt-9-3263-2016


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