Chemical bonds/Functional Groups

Chemometric tools for infrared spectra analysis

A major focus of the APRL laboratory is in algorithm development for interpretation of complex infrared  spectra (measured by FT-IR) associated with atmospheric aerosols. They are released under the GNU Public License. A paper and vignette are available.

Chemoinformatic tools for functional group analysis

Functional group composition for property prediction or mode/measurement intercomparisons can be harvested from molecularly-speciated measurements or model simulations.