rxns_case_study

KJ modifications and additions to separable hybrid models reaction engineering case study. Please run all notebooks in order presented below. Note that indices i and j represent case study numbers (i = 1,...,10) and experiment numbers (j = 1,...,19), respectively.

Notebook 1:

reaction_genExpt_v3_kj.ipynb

Dependencies:

• files:
  • reaction_models.py
  • lhs_20.csv
• sub-directories & files (if running with EE data, otherwise these files are created for a new user):
  • training_data_small_noise_full_physics_2/
    • A_true.csv
    • E_true.csv
    • rxn_exp_{j}.csv
    • rxn_exp_{j}_nonoise.csv
  • full_physics_kinetics/

Generates:

• file: fig-rxn_lhs.png
• files in sub-directory:
  • full_physics_kinetics/
    • fig-exp_{j}.png

Notebook 2:

sp_fitted_params.ipynb

Dependencies:

• files:
  • reaction_models.py
  • experiment_list.csv
• sub-directories & files:
  • regressed_params_sp/
    • fitted_parameters_simple_physics_{i}.csv
  • training_data_small_noise_full_physics_2/
    • A_true.csv
    • E_true.csv
    • rxn_exp_{j}.csv
    • rxn_exp_{j}_nonoise.csv
• sub-directories:
  • simple_physics_plots/
    • case_{i}/

Generates:

• files:
  • in simple_physics_plots/case_{i}/
    • case_i_exp_{j}.png
  • A1_vs_case.png
  • A2_vs_case.png
  • E1_vs_case.png
  • E2_vs_case.png

Notebook 3:

plateau_analysis.ipynb

Dependencies:

• files:
  • reaction_models.py
  • plateau_analysis_fxns.py
  • fitted_parameters_simple_physics_master.csv
• sub-directories:
  • plateau_analysis_figs/
    • sp_fp_obj_plots/
      • case_{i}/
    • sp_fp_plots/
      • case_{i}/

Generates:

• figures in:
  • plateau_analysis_figs/
    • sp_fp_obj_plots/
      • case_{i}/
        • fig_300_case_{i}.png
        • fig_350_case_{i}.png
        • fig_400_case_{i}.png
        • fig_450_case_{i}.png
        • fig_500_case_{i}.png
    • sp_fp_plots/
      • case_{i}/
        • fig_300_case_{i}.png
        • fig_350_case_{i}.png
        • fig_400_case_{i}.png
        • fig_450_case_{i}.png
        • fig_500_case_{i}.png
  • obj_vs_t_all_T_case_no_{i}_FP.png
  • obj_vs_t_all_T_case_no_{i}_SP.png

Notebook 4:

fix_t_vary_ca0_heat_maps.ipynb

Dependencies

• files:
  • reaction_models.py
  • plateau_analysis_fxns.py
  • fitted_parameters_simple_physics_master.csv
• directories and files:
  • training_data_small_noise_full_physics_2/
    • A_true.csv
    • E_true.csv
    • rxn_exp_{j}.csv
    • rxn_exp_{j}_nonoise.csv
  • concentration_temp_maps/
    • case_{i}/
      • obj_fp/

Generates:

• figures in concentration_temp_maps/
  • case_{i}/
    • CA_fig_0.2_case_{i}.png
    • CA_fig_0.4_case_{i}.png
    • CA_fig_0.6_case_{i}.png
    • CA_fig_0.8_case_{i}.png
    • CA_fig_1.0_case_{i}.png
    • CB_fig_0.2_case_{i}.png
    • CB_fig_0.4_case_{i}.png
    • CB_fig_0.6_case_{i}.png
    • CB_fig_0.8_case_{i}.png
    • CB_fig_1.0_case_{i}.png
    • CC_fig_0.2_case_{i}.png
    • CC_fig_0.4_case_{i}.png
    • CC_fig_0.6_case_{i}.png
    • CC_fig_0.8_case_{i}.png
    • CC_fig_1.0_case_{i}.png
    • obj_fp/
      • obj_fig_0.2_case_{i}.png
      • obj_fig_0.4_case_{i}.png
      • obj_fig_0.6_case_{i}.png
      • obj_fig_0.8_case_{i}.png
      • obj_fig_1.0_case_{i}.png