Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM
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. Lastly, 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.
- Authors:
-
- Finnish Meteorological Institute, Helsinki (Finland)
- TOFWERK AG, Thun (Switzerland)
- Aerodyne Research, Inc., Billerica, MA (United States)
- Helmholtz Centre for Polar and Marine Research, Bremerhaven (Germany)
- Publication Date:
- Research Org.:
- Aerodyne Research, Inc., Billerica, MA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1434905
- Grant/Contract Number:
- SC0001673
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Atmospheric Measurement Techniques (Online)
- Additional Journal Information:
- Journal Name: Atmospheric Measurement Techniques (Online); Journal Volume: 9; Journal Issue: 7; Journal ID: ISSN 1867-8548
- Publisher:
- European Geosciences Union
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 47 OTHER INSTRUMENTATION
Citation Formats
Timonen, Hilkka, Cubison, Mike, Aurela, Minna, Brus, David, Lihavainen, Heikki, Hillamo, Risto, Canagaratna, Manjula, Nekat, Bettina, Weller, Rolf, Worsnop, Douglas, and Saarikoski, Sanna. Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM. United States: N. p., 2016.
Web. doi:10.5194/amt-9-3263-2016.
Timonen, Hilkka, Cubison, Mike, Aurela, Minna, Brus, David, Lihavainen, Heikki, Hillamo, Risto, Canagaratna, Manjula, Nekat, Bettina, Weller, Rolf, Worsnop, Douglas, & Saarikoski, Sanna. Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM. United States. https://doi.org/10.5194/amt-9-3263-2016
Timonen, Hilkka, Cubison, Mike, Aurela, Minna, Brus, David, Lihavainen, Heikki, Hillamo, Risto, Canagaratna, Manjula, Nekat, Bettina, Weller, Rolf, Worsnop, Douglas, and Saarikoski, Sanna. Mon .
"Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM". United States. https://doi.org/10.5194/amt-9-3263-2016. https://www.osti.gov/servlets/purl/1434905.
@article{osti_1434905,
title = {Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM},
author = {Timonen, Hilkka and Cubison, Mike and Aurela, Minna and Brus, David and Lihavainen, Heikki and Hillamo, Risto and Canagaratna, Manjula and Nekat, Bettina and Weller, Rolf and Worsnop, Douglas and Saarikoski, Sanna},
abstractNote = {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. Lastly, 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.},
doi = {10.5194/amt-9-3263-2016},
journal = {Atmospheric Measurement Techniques (Online)},
number = 7,
volume = 9,
place = {United States},
year = {Mon Jul 25 00:00:00 EDT 2016},
month = {Mon Jul 25 00:00:00 EDT 2016}
}
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