This page contains public data and code associated with the peer-reviewed publication: Victoria P. Barber, William H. Green, and Jesse H. Kroll, "Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation"

These files are intended as additional supplementary information for this publication. If you would like to use any data or code herein in a publication, please contact Jesse Kroll ([email protected]) or Victoria Barber ([email protected]).

Readme

This page contains:

• RMG input files for each of the 200 precursors included in the paper. Files are named according to the same naming scheme used in Table S1 of the paper.
• chemkin core and edge files and associated species dictionaries for each of the 200 precursors included in the paper, as output by RMG. Again, files are named according to the scheme in Table S1.
• a library of useful python functions for dealing with output files (Process_RMG_Rdkit.py)
• a csv file of all of the precursor names (full_compound_list.csv)
• a Jupyter notebook used to run the filtering algorithm
• If you have any more questions, please contact Victoria Barber ([email protected])

RMG input files

RMG_Inputs_20210506.zip

Chemkin Files

• 'chem.inp' files are core chemkin files
• 'chem_edge.inp' files are edge chemkin files
• 'species_dictionary.txt' files are core species dictionaries
• 'species_edge_dictionary.txt' files are edge species dictionaries
• files are available for all 200 precursor species

RMG_ChemKin_20210506.zip

Code