Articles | Volume 16, issue 7
Atmos. Chem. Phys., 16, 4401–4422, 2016
Atmos. Chem. Phys., 16, 4401–4422, 2016
Technical note
11 Apr 2016
Technical note | 11 Apr 2016

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

Giulia Ruggeri and Satoshi Takahama

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Subject: Aerosols | Research Activity: Atmospheric Modelling | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)
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Cited articles

Aimanant, S. and Ziemann, P. J.: Development of Spectrophotometric Methods for the Analysis of Functional Groups in Oxidized Organic Aerosol, Aerosol Sci. Tech., 47, 581–591,, 2013.
Aumont, B., Szopa, S., and Madronich, S.: Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach, Atmos. Chem. Phys., 5, 2497–2517,, 2005.
Balaban, A. T.: Applications of graph theory in chemistry, J. Chem. Inf. Comp. Sci., 25, 334–343,, 1985.
Barley, M. H., Topping, D., Lowe, D., Utembe, S., and McFiggans, G.: The sensitivity of secondary organic aerosol (SOA) component partitioning to the predictions of component properties – Part 3: Investigation of condensed compounds generated by a near-explicit model of VOC oxidation, Atmos. Chem. Phys., 11, 13145–13159,, 2011.
Barnard, J. M.: Substructure searching methods: Old and new, J. Chem. Inf. Comp. Sci., 33, 532–538,, 1993.
Short summary
We present a set of tools for mapping molecular information to functional group composition. This allows us to reduce the complexity of representing the organic aerosol composition, as it consists of hundreds of thousands of different compounds. We describe the tools and methods for validation, and demonstrate several applications in which this tool can facilitate measurement intercomparisons and chemical modeling of aerosol chemistry.
Final-revised paper