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Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM
oleh: H. Timonen, M. Cubison, M. Aurela, D. Brus, H. Lihavainen, R. Hillamo, M. Canagaratna, B. Nekat, R. Weller, D. Worsnop, S. Saarikoski
| Format: | Article |
|---|---|
| Diterbitkan: | Copernicus Publications 2016-07-01 |
Deskripsi
The applicability, methods and limitations of constrained peak fitting on mass spectra of low mass resolving power (<i>m</i>∕Δ<i>m</i><sub>50</sub> ∼ 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.