Atmospheric Chemistry and Physics
Atmospheric Chemistry and Physics
ACP
Articles | Volume 16, issue 7
Articles | Volume 16, issue 7
https://doi.org/10.5194/acp-16-4401-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/acp-16-4401-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
Articles | Volume 16, issue 7
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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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.
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