Prediction Of Organic Aerosol Volatility And Unidentified Functional Group Concentrations From Fourier Transform Infrared (FTIR) Spectroscopy Measurements

Fourier Transform Infrared (FTIR) spectroscopy is used to measure the functional group composition of organic aerosols (Russell et al., 2011). However, certain functional groups are not directly detected by FTIR spectroscopy, either due to fundamental limitations of the technique (e.g. tertiary carbons), or specific limitations of commonly employed methods of sample collection and analysis (e.g. ester and ether groups, Takahama et al., 2013). In addition, FTIR does not probe the size of molecules comprising an organic aerosol mixture, which prevents the direct calculation of organic aerosol volatility from FTIR measurements. In this study, primary organic aerosol concentrations in mixtures corresponding to different ambient scenarios have been extracted from previous GC-MS studies (Rogge et al., 1993). Secondary organic aerosol concentrations for different scenarios are simulated with an explicit chemistry model (Master Chemical Mechanism, http://mcm.leeds.ac.uk/MCM ; Jerkin et al. 1997; Saunders et al., 2003; Jerkin et al., 2003) and partitioning model (SIMPOL.1, Pankow et al., 2008). For each of the different scenarios the concentrations of functional groups that are typically accessible by FTIR are calculated and analyzed in relation to the extra information not easily accessible by FTIR (e.g. volatility, tertiary carbons, ester and ether ). The ability to predict the unknown quantities from FTIR measurements and thereby reduce the uncertainty in OM concentrations and OM/OC ratios measured by FTIR is examined and discussed.