The electronic supplement of the article "Implementation of a parallel reduction algorithm in the GENerator of reduced Organic Aerosol mechanisms (GENOA v2.0): application to multiple monoterpene aerosol precursors"
Creators: name: Wang, Zhizhao
name: Couvidat, Florian
name: Sartelet, Karine
Publisher: name: Zenodo
Year: 2023
Subjects: condensed SOA mechanism
air quality modeling
mechanism reduction algorithm

description: This repository is an electronic supplement accompanying the article titled "<strong>Implementation of a parallel reduction algorithm in the GENerator of reduced Organic Aerosol mechanisms (GENOA v2.0): application to multiple monoterpene aerosol precursors</strong>". <br> <strong>Note</strong>: The source code of GENOAv2.0 has been removed to comply with the CC BY 4.0 license. <br> <strong>Package Contents</strong><br> <strong>chems</strong>/ folder: This directory contains the reference and reduced monoterpene SOA mechanisms generated by GENOA v2.0. It includes the following subfolders for different mechanisms: <strong>Ref.</strong>: MR1n/ <strong>MT-rdc</strong>: MRM3-0-5/ <strong>case I</strong>: MRMU43-0-3s/ <strong>case II</strong>: MRMU51-0-4s/ <strong>case III</strong>: MRMU52-0-2s/ Each chemical mechanism folder (using 'MR1n/' as an example) contains the following files: MR1n.<strong>reactions</strong>: List of reactions MR1n.<strong>species</strong>: List of species MR1n.<strong>mol</strong>: Species property file MR1n.<strong>RO2</strong>: List of RO2 species MR1n.<strong>aer</strong>: Aerosol species list (with SMILES structure) MR1n.<strong>aer.vec</strong>: Aerosol species list (with functional groups written as a vector with 60 elements) MR1n.<strong>viz</strong>: Graph visualization file to visualize the reaction pathway All files except for MR1n.mol are used in the SSH-aerosol model to simulate SOA concentrations. <strong>Initial/</strong> folder: This directory contains the conditions used for reduction, which include the training dataset, pre-testing dataset, and testing dataset. <br> All conditions are extracted from 3-D CHIMERE simulation results.<br> The resolution of the simulation domain is 32 N to 70 N with a step of 0.25 N and 17 W to 39.8 E with a step of 0.4 E. In the folder you can find: A list records the index of the testing dataset (total of 9878 conditions): API9878.list The index of one condition is in the format [[X_y], [X_x], [X_m]], where X represents the index of the identifiers. [X_y] corresponds to latitude (relationship in latitudes.npy), [X_x] corresponds to longitude (longitudes.npy), and [X_m] corresponds to the month ([X_m] = real month-1). The corresponding conditions are located in <strong>MTt5ppb/m[X_m]/y[X_m]/x[X_m]/</strong>. <br> <strong>configs/ </strong>folder: This directory provides an example of the configuration files to run the monoterpene mechanism reduction with GENOA v2.0. It contains: The main configuration file: config.ini A CSV file to read reduction parameters and options settings for different training stages: example.csv To run the Monoterpene SOA reduction using GENOA v2.0, please copy the source code of GENOA v2.0 and update the paths in the config.ini file. For further details, please refer to the accompanying article and the GENOA v2.0 user manual.