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Functional groups (FGs) can be used as a reduced representation of organicaerosol composition in both ambient and controlled chamber studies, as they retain acertain chemical specificity. Furthermore, FG composition has beeninformative for source apportionment, and various models based on a groupcontribution framework have been developed to calculate physicochemicalproperties of organic compounds. In this work, we provide a set of validatedchemoinformatic patterns that correspond to (1) a complete set of functionalgroups that can entirely describe the molecules comprised in the<i>α</i>-pinene and 1,3,5-trimethylbenzene MCMv3.2 oxidation schemes, (2) FGsthat are measurable by Fourier transform infrared spectroscopy (FTIR),(3) groups incorporated in the SIMPOL.1 vapor pressure estimation model, and(4) bonds necessary for the calculation of carbon oxidation state. We alsoprovide example applications for this set of patterns. We compare availableaerosol composition reported by chemical speciation measurements and FTIR fordifferent emission sources, and calculate the FG contribution to the O : Cratio of simulated gas-phase composition generated from <i>α</i>-pinenephotooxidation (using the MCMv3.2 oxidation scheme)

Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization