PMID- 33908097
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20210628
LR  - 20210628
IS  - 1097-0231 (Electronic)
IS  - 0951-4198 (Linking)
VI  - 35
IP  - 14
DP  - 2021 Jul 31
TI  - The maximum carbonyl ratio (MCR) as a new index for the structural classification 
      of secondary organic aerosol components.
PG  - e9113
LID - 10.1002/rcm.9113 [doi]
AB  - RATIONALE: Organic aerosols (OA) account for a large fraction of atmospheric fine 
      particulate matter and thus are affecting climate and public health. Elucidation 
      of the chemical composition of OA is the key for addressing the role of ambient 
      fine particles at the atmosphere-biosphere interface and mass spectrometry is the 
      main method to achieve this goal. METHODS: High-resolution mass spectrometry 
      (HRMS) is on its way to becoming one of the most prominent analytical techniques, 
      also for the analysis of atmospheric aerosols. The combination of high mass 
      resolution and accurate mass determination allows the elemental compositions of 
      numerous compounds to be easily elucidated. Here a new parameter for the improved 
      classification of OA is introduced - the maximum carbonyl ratio (MCR) - which is 
      directly derived from the molecular composition and is particularly suitable for 
      the identification and characterization of secondary organic aerosols (SOA). 
      RESULTS: The concept is exemplified by the analysis of ambient OA samples from 
      two measurement sites (Hyytiala, Finland; Beijing, China) and of 
      laboratory-generated SOA based on ultrahigh-performance liquid chromatography 
      (UHPLC) coupled to Orbitrap MS. To interpret the results, MCR-Van Krevelen (VK) 
      diagrams are generated for the different OA samples and the individual compounds 
      are categorized into specific areas in the diagrams. The results show that the 
      MCR index is a valuable parameter for representing atmospheric SOA components in 
      composition and structure-dependent visualization tools such as VK diagrams. 
      CONCLUSIONS: The MCR index is suggested as a tool for a better characterization 
      of the sources and the processing of atmospheric OA components based on HRMS 
      data. Since the MCR contains information on the concentration of highly 
      electrophilic organic compounds in particulate matter (PM) as well as on the 
      concentration of organic (hydro)peroxides, the MCR could be a promising metric 
      for identifying health-related particulate matter parameters by HRMS.
CI  - (c) 2021 The Authors. Rapid Communications in Mass Spectrometry published by John 
      Wiley & Sons Ltd.
FAU - Zhang, Yun
AU  - Zhang Y
AUID- ORCID: 0000-0003-4120-7203
AD  - Department of Chemistry, Johannes Gutenberg University, Mainz, 55128, Germany.
FAU - Wang, Kai
AU  - Wang K
AUID- ORCID: 0000-0002-1305-6789
AD  - Key Laboratory of Plant-Soil Interactions of MOE, College of Resources and 
      Environmental Sciences, National Academy of Agriculture Green Development, China 
      Agricultural University, Beijing, 100193, China.
FAU - Tong, Haijie
AU  - Tong H
AUID- ORCID: 0000-0001-9887-7836
AD  - Department of Civil and Environmental Engineering, The Hong Kong Polytechnic 
      University, Kowloon, Hong Kong, China.
FAU - Huang, Ru-Jin
AU  - Huang RJ
AUID- ORCID: 0000-0002-4907-9616
AD  - State Key Laboratory of Loess and Quaternary Geology, Key Laboratory of Aerosol 
      Chemistry and Physics, Institute of Earth Environment, Chinese Academy of 
      Sciences, Xi'an, 710061, China.
FAU - Hoffmann, Thorsten
AU  - Hoffmann T
AUID- ORCID: 0000-0003-0939-271X
AD  - Department of Chemistry, Johannes Gutenberg University, Mainz, 55128, Germany.
LA  - eng
GR  - 01LK1602D/German Federal Ministry of Education and Research/
GR  - HO 1748/19-1/Deutsche Forschungsgemeinschaft/
GR  - HO 1748/20-1/Deutsche Forschungsgemeinschaft/
GR  - 41925015/National Natural Science Foundation of China (NSFC)/
GR  - Max Planck Society/
PT  - Journal Article
PL  - England
TA  - Rapid Commun Mass Spectrom
JT  - Rapid communications in mass spectrometry : RCM
JID - 8802365
SB  - IM
EDAT- 2021/04/29 06:00
MHDA- 2021/04/29 06:01
CRDT- 2021/04/28 06:35
PHST- 2021/04/18 00:00 [revised]
PHST- 2021/02/17 00:00 [received]
PHST- 2021/04/20 00:00 [accepted]
PHST- 2021/04/29 06:00 [pubmed]
PHST- 2021/04/29 06:01 [medline]
PHST- 2021/04/28 06:35 [entrez]
AID - 10.1002/rcm.9113 [doi]
PST - ppublish
SO  - Rapid Commun Mass Spectrom. 2021 Jul 31;35(14):e9113. doi: 10.1002/rcm.9113.