RMG-Py Add environment validation and error handling to RMS installation script

Added developer install option for install_rms.sh

Motivation or Problem

Some of our group members have noticed that they have a Python compatibility problem when installing RMS. It seems that their default system Python version is 3.12 or newer. I've identified the problem to be the JULIA_CONDAPKG_BACKEND environment variable, which is set to "Null", meaning it's using whichever Python is currently installed and in the user's PATH, and the user must have already installed any Python packages that they need.

The intended behavior is for CondaPkg to use the currently activated Conda environment (say, rmg_env) and use the Python binaries within that environment, so it ensures compatibility. For that, the correct environment variable value should be "Current". Furthermore, the JULIA_CONDAPKG_EXE variable needs to be specified (to $which conda). Update: later discussion below reverts this change. "Null" is correct, but there were other issues.

Description of Changes

Changed CondaPkg configurations to use the correct backend.
Added an option in install_rms.sh to use a developer build of RMS.

Jul 11 '25 02:07 ssun30

Can you edit the docker file so that it will still build with this new script? I think you will just need to set the environment variable you added inside the dockerfile

Jul 11 '25 02:07 JacksonBurns

Also, the reason we didn't set Current is that Julia would break the environment when allowed to install its own packages into rmg_env. The exact reason is buried somewhere in the comments of the Python 3.9 upgrade, but @rwest might recall. My first thought is that it broke sundials, but I can run through that PR tomorrow and check.

Jul 11 '25 03:07 JacksonBurns

Reading https://juliapy.github.io/PythonCall.jl/stable/pythoncall/#pythoncall-config why is "Null" necessarily wrong?

By setting the CondaPkg backend to Null, it will never install any Conda packages. In this case, PythonCall will use whichever Python is currently installed and in your PATH. You must have already installed any Python packages that you need.

We could just set the path right and install the required packages?

Jul 11 '25 17:07 rwest

We could just set the path right and install the required packages?

This is what we currently do, though we let conda handle pointing us towards the correct python executable. All of the packages needed by RMS are installed by either our environment.yml or our install_rms.sh.

Jul 13 '25 20:07 JacksonBurns

We could just set the path right and install the required packages?

This is what we currently do, though we let conda handle pointing us towards the correct python executable. All of the packages needed by RMS are installed by either our environment.yml or our install_rms.sh.

Null is the correct option, I just reverted that change. The problem previously was that the JULIA_CONDAPKG_EXE variable was not specified in the script so some users may encounter Julia trying to install its own version of Micromamba.

The main problem is when installing RMS, the correct Julia environment was not activated, even though we set the PYTHON_JULIAPKG_PROJECT variable. For example, if the user creates rmg_env2, a $CONDA_PREFIX/julia_env directory will be created under that environment. But without specifying Julia to install RMS within that directory, it will default to install in the default juliaup directory. When the user tries to use RMS under rmg_env2, they will encounter a "RMS doesn't exist" error since it's looking in julia_env for RMS, which doesn't exist.

Jul 17 '25 18:07 ssun30

I'm not against adding something to RMG to make co-developing RMG and RMS easier, but I'm not sure it needs to be an automated script like this. I believe a better fit would be some documentation for developers pointing out how to follow the same 'spirit' as the install_rms.sh script but configure it to use whatever Julia/conda environment/etc. that one wishes.

IMO an automated script to handle a complex developer install doesn't make a lot of sense. Someone looking to do something this complicated should be able to run the commands on their own, especially with some help from a nice docs page.

Jul 18 '25 01:07 JacksonBurns

Some of these additions I'm definitely a fan of.
Eg. I like confirming the active conda environment (I have run into that mistake several times myself, and suspect other issues we've been having are also caused by it; especially since the process of installing JuliaUp has you restart the shell, then you forget to re-activate the right conda environment).

I like checking things more thoroughly too.

As a middle ground the "dev" install could perhaps be triggered just by setting environment variables before running the install_rms script rather than it asking everybody what type of install they want? Could some code duplication be reduced there?

And yes we need better documentation. 👍

Jul 18 '25 01:07 rwest

I'm not against adding something to RMG to make co-developing RMG and RMS easier, but I'm not sure it needs to be an automated script like this. I believe a better fit would be some documentation for developers pointing out how to follow the same 'spirit' as the install_rms.sh script but configure it to use whatever Julia/conda environment/etc. that one wishes.

IMO an automated script to handle a complex developer install doesn't make a lot of sense. Someone looking to do something this complicated should be able to run the commands on their own, especially with some help from a nice docs page.

Some of these additions I'm definitely a fan of. Eg. I like confirming the active conda environment (I have run into that mistake several times myself, and suspect other issues we've been having are also caused by it; especially since the process of installing JuliaUp has you restart the shell, then you forget to re-activate the right conda environment).

I like checking things more thoroughly too.

As a middle ground the "dev" install could perhaps be triggered just by setting environment variables before running the install_rms script rather than it asking everybody what type of install they want? Could some code duplication be reduced there?

And yes we need better documentation. 👍

I have made "standard" mode default so it won't be asking the user which mode to use. Now the "developer" mode will only be used if the user use the command ./install_rms.sh developer. I think this is the middle ground Richard is leaning towards.

Jul 18 '25 13:07 ssun30

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:50 Current: Execution time (DD:HH:MM:SS): 00:00:00:49 Reference: Memory used: 748.71 MB Current: Memory used: 748.44 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:01 Current: Execution time (DD:HH:MM:SS): 00:00:01:57 Reference: Memory used: 846.94 MB Current: Memory used: 847.36 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 241 reactions. Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species. Test model has 214 species. ✅ Original model has 1590 reactions. Test model has 1593 reactions. ❌ The original model has 2 reactions that the tested model does not have. ❌ rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration The tested model has 5 reactions that the original model does not have. ❌ rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(101) + CC(O)CCCOO(152) origin: Peroxyl_Termination rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:04 Current: Execution time (DD:HH:MM:SS): 00:00:01:03 Reference: Memory used: 849.08 MB Current: Memory used: 849.97 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 359 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 981 reactions. ✅

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:51 Current: Execution time (DD:HH:MM:SS): 00:00:01:48 Reference: Memory used: 736.71 MB Current: Memory used: 735.28 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:41 Current: Execution time (DD:HH:MM:SS): 00:00:00:39 Reference: Memory used: 843.97 MB Current: Memory used: 844.82 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26 Current: Execution time (DD:HH:MM:SS): 00:00:00:25 Reference: Memory used: 937.28 MB Current: Memory used: 936.72 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:23 Current: Execution time (DD:HH:MM:SS): 00:00:02:17 Reference: Memory used: 2261.74 MB Current: Memory used: 2367.40 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:10:35 Current: Execution time (DD:HH:MM:SS): 00:00:12:34 Reference: Memory used: 2439.52 MB Current: Memory used: 2576.81 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species. Test model has 35 species. ✅ Original model has 127 reactions. Test model has 174 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: [CH2]CCC(9) spc: CH3 spc: C=CC(18) spc: [CH2]C(CCC)OO(33) spc: C[CH]C(CC)OO(37) spc: CC[CH]CCOO(74) spc: [CH2]CCCCOO(76) The tested model has 7 species that the original model does not have. ❌ spc: CCCCCO spc: CC1CC(C)O1(87) spc: CC=CC(C)OO(88) spc: C=CCC(C)OO(89) spc: CC=O(93) spc: [CH2]CCC(C)O(99) spc: CC(CC(C)OO)OO The original model has 27 reactions that the tested model does not have. ❌ rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](22) origin: intra_H_migration rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(27) origin: H_Abstraction rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(27) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(27) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(27) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCC(CC)OO(27) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCC(CC)OO(27) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(17) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(17) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond rxn: CCCC(C)O[O](21) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration rxn: [O]O(13) + [CH2]C(CCC)OO(33) <=> oxygen(1) + CCCC(C)OO(26) origin: H_Abstraction rxn: OO(23) + [CH2]C(CCC)OO(33) <=> [O]O(13) + CCCC(C)OO(26) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(26) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(26) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)OO(26) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)OO(26) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(26) origin: H_Abstraction rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(33) origin: R_Addition_MultipleBond rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(26) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(26) origin: Disproportionation rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction rxn: [CH3](10) + [CH2]CCC(9) <=> pentane(2) origin: R_Recombination The tested model has 74 reactions that the original model does not have. ❌ rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination rxn: [OH](26) + [OH](26) <=> OO(23) origin: R_Recombination rxn: oxygen(1) + O(42) <=> [OH](26) + [O]O(13) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation rxn: [OH](26) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction rxn: OO(23) + CCC(CC)OO(25) <=> [OH](26) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [OH](26) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction rxn: [OH](26) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](26) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: OO(23) + CCCCCOO(78) <=> [OH](26) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(25) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(25) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](26) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](26) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(25) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 77 species. Test model has 107 species. ❌ Original model has 266 reactions. Test model has 549 reactions. ❌ The tested model has 30 species that the original model does not have. ❌ spc: CCCCCO spc: [CH2]COO(80) spc: [CH2]CCOO(81) spc: [CH2]OO(82) spc: [CH2]CCCOO(83) spc: CCCC[CH]OO(84) spc: C[CH]CCOO(85) spc: [CH2]C(C)C(C)OO(86) spc: CC1CC(C)O1(87) spc: CC=CC(C)OO(88) spc: C=CCC(C)OO(89) spc: CC([O])CC(C)O(90) spc: CCCCO spc: CCC(C)O spc: CC=O(93) spc: CCCC=O(94) spc: CCCCO(95) spc: CC[CH]C(C)O(96) spc: [CH2]C(O)CCC(97) spc: C[CH]CC(C)O(98) spc: [CH2]CCC(C)O(99) spc: CC(CC(C)OO)OO spc: CCCCCOOOO(101) spc: CCCC(C)OOO(102) spc: CCCCCO(103) spc: CCC[CH]CO(104) spc: CCCCCOOO spc: OOO(106) spc: CCC(CC)OOO(107) spc: CCCCCOOO(108) The tested model has 283 reactions that the original model does not have. ❌ rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination rxn: [OH](26) + [OH](26) <=> OO(23) origin: R_Recombination rxn: oxygen(1) + O(42) <=> [OH](26) + [O]O(13) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation rxn: [OH](26) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction rxn: OO(23) + CCC(CC)OO(25) <=> [OH](26) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [OH](26) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction rxn: [OH](26) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](26) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: OO(23) + CCCCCOO(78) <=> [OH](26) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)OO(25) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(25) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(25) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](26) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](26) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(25) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation rxn: [H](8) + [OH](26) <=> O(42) origin: R_Recombination rxn: [CH2](3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CC[CH]CCOO(64) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CCC[CH]COO(63) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + C[CH]CCCOO(65) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + [CH2]CCCCOO(66) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2](3) + C[CH]CCOO(85) <=> C[CH]CC(C)OO(34) origin: 1,2_Insertion_carbene rxn: [CH2]C(C)C(C)OO(86) <=> C[CH]CC(C)OO(34) origin: 1,2_shiftC rxn: [H](8) + CC=CC(C)OO(88) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond rxn: [H](8) + C=CCC(C)OO(89) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond rxn: C[CH]OO(56) + C=CC(18) <=> C[CH]CC(C)OO(34) origin: R_Addition_MultipleBond rxn: CC[CH]C(C)OO(32) <=> C[CH]CC(C)OO(34) origin: intra_H_migration rxn: [CH2]CCC(C)OO(35) <=> C[CH]CC(C)OO(34) origin: intra_H_migration rxn: C[CH]CC(C)OO(34) <=> CCC[C](C)OO(58) origin: intra_H_migration rxn: C[CH]CC(C)OO(34) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration rxn: C[CH]CC(C)OO(34) <=> CC([O])CC(C)O(90) origin: intra_OH_migration rxn: [CH2](3) + CCCC[O](91) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](41) <=> CCC[C](C)O(95) origin: intra_H_migration rxn: CC[CH]C(C)O(96) <=> CCCC(C)[O](41) origin: intra_H_migration rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(97) origin: intra_H_migration rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(98) origin: intra_H_migration rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCC[CH]COO(63) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCC[CH]COO(63) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)O[O](20) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination rxn: C=CC[CH]C(69) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction rxn: C=CCCC(17) + CCC(CC)O[O](21) <=> [CH2]C=CCC(71) + CCC(CC)OO(25) origin: H_Abstraction rxn: [CH2]CCC=C(72) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction rxn: C=[C]CCC(73) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction rxn: [CH]=CCCC(74) + CCC(CC)OO(25) <=> C=CCCC(17) + CCC(CC)O[O](21) origin: H_Abstraction rxn: CC[CH]CCOO(64) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(63) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCC(CC)O[O](21) <=> CCCC(C)=O(31) + CCC(CC)OO(25) origin: Disproportionation rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CC[C](CC)OO(52) origin: H_Abstraction rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(25) <=> CC[C](CC)OO(52) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(25) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> CC[C](CC)OO(52) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCC(CC)OO(25) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCC[C](C)OO(58) origin: H_Abstraction rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(24) <=> CCC[C](C)OO(58) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> CCC[C](C)OO(58) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation rxn: [OH](26) + C=CCCC(17) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction rxn: [OH](26) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction rxn: [OH](26) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction rxn: [OH](26) + C=CCCC(17) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction rxn: [OH](26) + C=CCCC(17) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction rxn: [OH](26) + C=CCCC(17) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond rxn: [OH](26) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(63) origin: H_Abstraction rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction rxn: [OH](26) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation rxn: [OH](26) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(66) + CCCC(C)O(46) origin: H_Abstraction rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](21) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(25) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](21) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(25) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(25) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:31 Current: Execution time (DD:HH:MM:SS): 00:00:00:30 Reference: Memory used: 700.99 MB Current: Memory used: 700.60 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:48 Current: Execution time (DD:HH:MM:SS): 00:00:02:42 Reference: Memory used: 2463.70 MB Current: Memory used: 2503.14 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32 Current: Execution time (DD:HH:MM:SS): 00:00:00:31 Reference: Memory used: 850.89 MB Current: Memory used: 851.85 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Jul 22 '25 22:07 github-actions[bot]

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:50 Current: Execution time (DD:HH:MM:SS): 00:00:00:49 Reference: Memory used: 747.07 MB Current: Memory used: 745.65 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Non-identical thermo! ❌ original: C=CC1C=CC2=CC1C=C2 tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:59 Current: Execution time (DD:HH:MM:SS): 00:00:01:56 Reference: Memory used: 844.85 MB Current: Memory used: 847.69 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 241 reactions. Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species. Test model has 214 species. ✅ Original model has 1593 reactions. Test model has 1590 reactions. ❌ The original model has 5 reactions that the tested model does not have. ❌ rxn: C[CH]CC(C)OO(31) <=> CCC[C](C)OO(78) origin: intra_H_migration rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(48) origin: intra_H_migration rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination The tested model has 2 reactions that the original model does not have. ❌ rxn: C[CH]CC(C)OO(32) <=> [OH](22) + CCCC(C)=O(29) origin: intra_H_migration rxn: C[CH]CCCOO(51) <=> [OH](22) + CCCCC=O(48) origin: intra_H_migration

Non-identical kinetics! ❌ original: rxn: CCC(CC)O[O](36) + CCCCCO[O](37) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation tested: rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""") kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation. kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03 Current: Execution time (DD:HH:MM:SS): 00:00:01:02 Reference: Memory used: 843.49 MB Current: Memory used: 842.29 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌

Non-identical thermo! ❌ original: O1[C]=N1 tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) The tested model has 2 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Non-identical kinetics! ❌ original: rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic tested: rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""") kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""") Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:50 Current: Execution time (DD:HH:MM:SS): 00:00:01:48 Reference: Memory used: 733.37 MB Current: Memory used: 732.85 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:39 Reference: Memory used: 841.40 MB Current: Memory used: 841.36 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26 Current: Execution time (DD:HH:MM:SS): 00:00:00:25 Reference: Memory used: 929.42 MB Current: Memory used: 935.75 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:19 Current: Execution time (DD:HH:MM:SS): 00:00:02:17 Reference: Memory used: 2273.37 MB Current: Memory used: 2263.13 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:15:17 Current: Execution time (DD:HH:MM:SS): 00:00:10:20 Reference: Memory used: 2593.35 MB Current: Memory used: 2395.34 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species. Test model has 35 species. ✅ Original model has 123 reactions. Test model has 138 reactions. ❌ The original model has 5 species that the tested model does not have. ❌ spc: [CH2]CCC(9) spc: CH3 spc: C=CC(18) spc: C[CH]C(CC)OO(31) spc: CC[CH]C(C)OO(35) The tested model has 5 species that the original model does not have. ❌ spc: CCCCCO spc: CC1CC(C)O1(87) spc: CC=CC(C)OO(88) spc: C=CCC(C)OO(89) spc: CC(CC(C)OO)OO The original model has 23 reactions that the tested model does not have. ❌ rxn: C[CH]C(CC)OO(31) <=> CCC(CC)O[O](21) origin: intra_H_migration rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(25) origin: H_Abstraction rxn: OO(23) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCC(CC)OO(25) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(31) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation rxn: CC[CH]C(C)OO(35) <=> CCCC(C)O[O](20) origin: intra_H_migration rxn: [O]O(13) + CC[CH]C(C)OO(35) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction rxn: OO(23) + CC[CH]C(C)OO(35) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(35) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]C(C)OO(35) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond rxn: [CH3](10) + [CH2]CCC(9) <=> pentane(2) origin: R_Recombination The tested model has 38 reactions that the original model does not have. ❌ rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCC(CC)OO(27) <=> [OH](25) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [OH](25) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](91) origin: R_Recombination rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CC(C)OO(37) <=> [OH](25) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 77 species. Test model has 90 species. ❌ Original model has 262 reactions. Test model has 334 reactions. ❌ The tested model has 13 species that the original model does not have. ❌ spc: CCCCCO spc: [CH2]COO(80) spc: [CH2]CCOO(81) spc: [CH2]OO(82) spc: [CH2]CCCOO(83) spc: CCCC[CH]OO(84) spc: C[CH]CCOO(85) spc: [CH2]C(C)C(C)OO(86) spc: CC1CC(C)O1(87) spc: CC=CC(C)OO(88) spc: C=CCC(C)OO(89) spc: CC([O])CC(C)O(90) spc: CC(CC(C)OO)OO The tested model has 72 reactions that the original model does not have. ❌ rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCC(CC)OO(27) <=> [OH](25) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [OH](25) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](91) origin: R_Recombination rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CC(C)OO(37) <=> [OH](25) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [CH2](3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CC[CH]CCOO(74) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CCC[CH]COO(73) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + C[CH]CCCOO(75) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + [CH2]CCCCOO(76) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination rxn: [CH2](3) + C[CH]CCOO(85) <=> C[CH]CC(C)OO(37) origin: 1,2_Insertion_carbene rxn: [CH2]C(C)C(C)OO(86) <=> C[CH]CC(C)OO(37) origin: 1,2_shiftC rxn: [H](8) + CC=CC(C)OO(88) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond rxn: [H](8) + C=CCC(C)OO(89) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond rxn: C[CH]OO(56) + C=CC(18) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond rxn: CC[CH]C(C)OO(35) <=> C[CH]CC(C)OO(37) origin: intra_H_migration rxn: [CH2]CCC(C)OO(38) <=> C[CH]CC(C)OO(37) origin: intra_H_migration rxn: C[CH]CC(C)OO(37) <=> CCC[C](C)OO(58) origin: intra_H_migration rxn: C[CH]CC(C)OO(37) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration rxn: C[CH]CC(C)OO(37) <=> CC([O])CC(C)O(90) origin: intra_OH_migration rxn: [O]O(13) + CCC[CH]COO(73) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30 Current: Execution time (DD:HH:MM:SS): 00:00:00:30 Reference: Memory used: 699.82 MB Current: Memory used: 699.21 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:45 Current: Execution time (DD:HH:MM:SS): 00:00:02:42 Reference: Memory used: 2452.68 MB Current: Memory used: 2365.30 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32 Current: Execution time (DD:HH:MM:SS): 00:00:00:31 Reference: Memory used: 849.37 MB Current: Memory used: 844.58 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

Oct 16 '25 16:10 github-actions[bot]

I've just rebased this onto main, which required resolving a couple of merge conflicts.

I'm curious about why we want the last commit "Replace return 1 with exit 1" given the commit message in https://github.com/ReactionMechanismGenerator/RMG-Py/commit/c46a861a88961acec5ef211b0a38cfc39df54313 The commit message in the former offers no explanation.

Dec 03 '25 14:12 rwest

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:48 Current: Execution time (DD:HH:MM:SS): 00:00:00:52 Reference: Memory used: 747.50 MB Current: Memory used: 746.91 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Non-identical thermo! ❌ original: C=CC1C=CC2=CC1C=C2 tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:57 Current: Execution time (DD:HH:MM:SS): 00:00:01:59 Reference: Memory used: 846.78 MB Current: Memory used: 846.59 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 241 reactions. Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species. Test model has 214 species. ✅ Original model has 1590 reactions. Test model has 1593 reactions. ❌ The original model has 3 reactions that the tested model does not have. ❌ rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration The tested model has 6 reactions that the original model does not have. ❌ rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + CC(O)CCCOO(152) origin: Peroxyl_Termination rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌ original: rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation tested: rxn: CCC(CC)O[O](35) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""") kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation. kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:59 Current: Execution time (DD:HH:MM:SS): 00:00:01:05 Reference: Memory used: 849.13 MB Current: Memory used: 848.16 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌ The tested model has 2 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:47 Current: Execution time (DD:HH:MM:SS): 00:00:01:49 Reference: Memory used: 733.63 MB Current: Memory used: 733.00 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:41 Reference: Memory used: 837.10 MB Current: Memory used: 841.63 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 0.01 s T0: 900 K P0: 30 bar Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:24 Current: Execution time (DD:HH:MM:SS): 00:00:00:26 Reference: Memory used: 934.88 MB Current: Memory used: 926.36 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:06 Current: Execution time (DD:HH:MM:SS): 00:00:03:07 Reference: Memory used: 2329.80 MB Current: Memory used: 2392.56 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:27:45 Current: Execution time (DD:HH:MM:SS): 00:00:21:59 Reference: Memory used: 3331.19 MB Current: Memory used: 3499.39 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species. Test model has 35 species. ✅ Original model has 185 reactions. Test model has 136 reactions. ❌ The original model has 2 species that the tested model does not have. ❌ spc: CCCC(C)O(47) spc: CCCC=O(88) The tested model has 2 species that the original model does not have. ❌ spc: CCH2 spc: CC1CC(C)O1(87) The original model has 51 reactions that the tested model does not have. ❌ rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR rxn: [OH](25) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation The tested model has 2 reactions that the original model does not have. ❌ rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 109 species. Test model has 99 species. ❌ Original model has 551 reactions. Test model has 386 reactions. ❌ The original model has 10 species that the tested model does not have. ❌ spc: CCC(CC)OOOO spc: CCCCCOOOO spc: CCCCCOOOO(101) spc: CCCC(C)OOO(102) spc: CCCCCO(103) spc: CCC[CH]CO(104) spc: CCCCCOOO spc: OOO(106) spc: CCC(CC)OOO(107) spc: CCCCCOOO(108) The original model has 165 reactions that the tested model does not have. ❌ rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR rxn: [OH](25) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](39) origin: R_Recombination rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination rxn: CCCC(C)[O](44) + CCCC(C)O[O](20) <=> CCCC(C)=O(34) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(24) origin: Disproportionation rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond rxn: [OH](25) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation rxn: [OH](25) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29 Current: Execution time (DD:HH:MM:SS): 00:00:00:31 Reference: Memory used: 699.71 MB Current: Memory used: 698.94 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:31 Current: Execution time (DD:HH:MM:SS): 00:00:03:29 Reference: Memory used: 2573.91 MB Current: Memory used: 2555.36 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30 Current: Execution time (DD:HH:MM:SS): 00:00:00:32 Reference: Memory used: 844.91 MB Current: Memory used: 850.09 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

Dec 03 '25 18:12 github-actions[bot]

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:48 Current: Execution time (DD:HH:MM:SS): 00:00:00:49 Reference: Memory used: 747.50 MB Current: Memory used: 746.41 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Non-identical thermo! ❌ original: C=CC1C=CC2=CC1C=C2 tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:57 Current: Execution time (DD:HH:MM:SS): 00:00:01:56 Reference: Memory used: 846.78 MB Current: Memory used: 846.82 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 241 reactions. Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species. Test model has 214 species. ✅ Original model has 1590 reactions. Test model has 1593 reactions. ❌ The original model has 2 reactions that the tested model does not have. ❌ rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(51) origin: intra_H_migration The tested model has 5 reactions that the original model does not have. ❌ rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(81) origin: intra_H_migration rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(101) + CC(O)CCCOO(152) origin: Peroxyl_Termination rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:59 Current: Execution time (DD:HH:MM:SS): 00:00:01:02 Reference: Memory used: 849.13 MB Current: Memory used: 847.29 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌ The tested model has 2 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:47 Current: Execution time (DD:HH:MM:SS): 00:00:01:48 Reference: Memory used: 733.63 MB Current: Memory used: 733.46 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 837.10 MB Current: Memory used: 841.59 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 0.01 s T0: 900 K P0: 30 bar Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:24 Current: Execution time (DD:HH:MM:SS): 00:00:00:25 Reference: Memory used: 934.88 MB Current: Memory used: 936.33 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:06 Current: Execution time (DD:HH:MM:SS): 00:00:02:17 Reference: Memory used: 2329.80 MB Current: Memory used: 2292.49 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:27:45 Current: Execution time (DD:HH:MM:SS): 00:00:16:17 Reference: Memory used: 3331.19 MB Current: Memory used: 2624.84 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species. Test model has 35 species. ✅ Original model has 185 reactions. Test model has 134 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CCCC(C)O(47) spc: CCCCCO spc: CC=O(87) spc: CCCC=O(88) spc: [CH2]CCC(C)O(93) spc: CC=CC(C)OO(97) spc: CC(CC(C)OO)OO The tested model has 7 species that the original model does not have. ❌ spc: CCH2 spc: C=CC(18) spc: CC[CH]C(C)OO(32) spc: [CH2]C(CCC)OO(33) spc: C[CH]C(CC)OO(37) spc: CC[CH]CCOO(64) spc: [CH2]CCCCOO(66) The original model has 88 reactions that the tested model does not have. ❌ rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [OH](25) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(27) <=> [OH](25) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR rxn: [OH](25) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition The tested model has 37 reactions that the original model does not have. ❌ rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](21) origin: intra_H_migration rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(25) origin: H_Abstraction rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCC(CC)OO(25) origin: H_Abstraction rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCC(CC)OO(25) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation rxn: CC[CH]C(C)OO(32) <=> CCCC(C)O[O](20) origin: intra_H_migration rxn: [O]O(13) + CC[CH]C(C)OO(32) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction rxn: OO(23) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + pentane(2) origin: H_Abstraction rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(32) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond rxn: CCCC(C)O[O](20) <=> [CH2]C(CCC)OO(33) origin: intra_H_migration rxn: [O]O(13) + [CH2]C(CCC)OO(33) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction rxn: OO(23) + [CH2]C(CCC)OO(33) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(33) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(33) origin: R_Addition_MultipleBond rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(33) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 109 species. Test model has 77 species. ❌ Original model has 551 reactions. Test model has 262 reactions. ❌ The original model has 32 species that the tested model does not have. ❌ spc: CCC(CC)OOOO spc: CCCCCOOOO spc: CCCCCO spc: [CH2]COO(80) spc: [CH2]CCOO(81) spc: [CH2]OO(82) spc: [CH2]CCCOO(83) spc: CCCC[CH]OO(84) spc: CCCCO spc: CCC(C)O spc: CC=O(87) spc: CCCC=O(88) spc: CCCCO(89) spc: CC[CH]C(C)O(90) spc: [CH2]C(O)CCC(91) spc: C[CH]CC(C)O(92) spc: [CH2]CCC(C)O(93) spc: C[CH]CCOO(94) spc: [CH2]C(C)C(C)OO(95) spc: CC1CC(C)O1(96) spc: CC=CC(C)OO(97) spc: C=CCC(C)OO(98) spc: CC([O])CC(C)O(99) spc: CC(CC(C)OO)OO spc: CCCCCOOOO(101) spc: CCCC(C)OOO(102) spc: CCCCCO(103) spc: CCC[CH]CO(104) spc: CCCCCOOO spc: OOO(106) spc: CCC(CC)OOO(107) spc: CCCCCOOO(108) The original model has 289 reactions that the tested model does not have. ❌ rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [OH](25) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(27) <=> [OH](25) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR rxn: [OH](25) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](39) origin: R_Recombination rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination rxn: CC[C](CC)OO(59) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination rxn: [CH2](3) + CCCCOO(51) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCCCOO(51) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CC[CH]CCOO(74) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CCC[CH]COO(73) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + C[CH]CCCOO(75) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination rxn: [H](8) + [CH2]CCCCOO(76) <=> CCCCCOO(78) origin: R_Recombination rxn: [CH2](3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration rxn: [CH2](3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(37) origin: 1,2_Insertion_carbene rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(37) origin: 1,2_shiftC rxn: C[CH]CC(C)OO(37) <=> [OH](25) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation rxn: [H](8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond rxn: [H](8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond rxn: C[CH]OO(53) + C=CC(18) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond rxn: CC[CH]C(C)OO(35) <=> C[CH]CC(C)OO(37) origin: intra_H_migration rxn: [CH2]CCC(C)OO(38) <=> C[CH]CC(C)OO(37) origin: intra_H_migration rxn: C[CH]CC(C)OO(37) <=> CCC[C](C)OO(55) origin: intra_H_migration rxn: C[CH]CC(C)OO(37) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration rxn: C[CH]CC(C)OO(37) <=> CC([O])CC(C)O(99) origin: intra_OH_migration rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCC[CH]COO(73) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)O[O](20) <=> CCCC(C)=O(34) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(24) origin: Disproportionation rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CCC[C](C)OO(55) origin: H_Abstraction rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + CC[C](CC)OO(59) origin: H_Abstraction rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond rxn: [OH](25) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(73) origin: H_Abstraction rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction rxn: [OH](25) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(47) origin: H_Abstraction rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29 Current: Execution time (DD:HH:MM:SS): 00:00:00:30 Reference: Memory used: 699.71 MB Current: Memory used: 699.12 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:31 Current: Execution time (DD:HH:MM:SS): 00:00:02:45 Reference: Memory used: 2573.91 MB Current: Memory used: 2438.37 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30 Current: Execution time (DD:HH:MM:SS): 00:00:00:32 Reference: Memory used: 844.91 MB Current: Memory used: 849.53 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

Dec 03 '25 22:12 github-actions[bot]

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:48 Current: Execution time (DD:HH:MM:SS): 00:00:00:49 Reference: Memory used: 747.50 MB Current: Memory used: 747.26 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Non-identical thermo! ❌ original: C=CC1C=CC2=CC1C=C2 tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments: thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:57 Current: Execution time (DD:HH:MM:SS): 00:00:01:56 Reference: Memory used: 846.78 MB Current: Memory used: 845.73 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 241 reactions. Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species. Test model has 214 species. ✅ Original model has 1590 reactions. Test model has 1593 reactions. ❌ The original model has 2 reactions that the tested model does not have. ❌ rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(51) origin: intra_H_migration The tested model has 5 reactions that the original model does not have. ❌ rxn: C[CH]CC(C)OO(31) <=> CCC[C](C)OO(78) origin: intra_H_migration rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌ original: rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation tested: rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""") kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation. kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:59 Current: Execution time (DD:HH:MM:SS): 00:00:01:02 Reference: Memory used: 849.13 MB Current: Memory used: 848.02 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 360 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 983 reactions. ❌ The tested model has 2 reactions that the original model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:47 Current: Execution time (DD:HH:MM:SS): 00:00:01:48 Reference: Memory used: 733.63 MB Current: Memory used: 733.37 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39 Current: Execution time (DD:HH:MM:SS): 00:00:00:39 Reference: Memory used: 837.10 MB Current: Memory used: 841.04 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 0.01 s T0: 900 K P0: 30 bar Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:24 Current: Execution time (DD:HH:MM:SS): 00:00:00:25 Reference: Memory used: 934.88 MB Current: Memory used: 938.44 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:06 Current: Execution time (DD:HH:MM:SS): 00:00:02:53 Reference: Memory used: 2329.80 MB Current: Memory used: 2410.59 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:27:45 Current: Execution time (DD:HH:MM:SS): 00:00:11:54 Reference: Memory used: 3331.19 MB Current: Memory used: 2635.32 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species. Test model has 35 species. ✅ Original model has 185 reactions. Test model has 149 reactions. ❌ The original model has 4 species that the tested model does not have. ❌ spc: CH3 spc: CCCC(C)O(47) spc: CCCC=O(88) spc: [CH2]CCC(C)O(93) The tested model has 4 species that the original model does not have. ❌ spc: CCH2 spc: CC[CH]CCOO(64) spc: [CH2]CCCCOO(66) spc: CC1CC(C)O1(87) The original model has 52 reactions that the tested model does not have. ❌ rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR rxn: [OH](25) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation The tested model has 16 reactions that the original model does not have. ❌ rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(66) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CCOO(64) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 109 species. Test model has 99 species. ❌ Original model has 551 reactions. Test model has 386 reactions. ❌ The original model has 10 species that the tested model does not have. ❌ spc: CCC(CC)OOOO spc: CCCCCOOOO spc: CCCCCOOOO(101) spc: CCCC(C)OOO(102) spc: CCCCCO(103) spc: CCC[CH]CO(104) spc: CCCCCOOO spc: OOO(106) spc: CCC(CC)OOO(107) spc: CCCCCOOO(108) The original model has 165 reactions that the tested model does not have. ❌ rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR rxn: [OH](25) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](39) origin: R_Recombination rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination rxn: CCCC(C)[O](44) + CCCC(C)O[O](20) <=> CCCC(C)=O(34) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(24) origin: Disproportionation rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction rxn: [OH](25) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond rxn: [OH](25) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction rxn: C=CC[CH]C(64) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(67) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: C=[C]CCC(68) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: [CH]=CCCC(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation rxn: [OH](25) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29 Current: Execution time (DD:HH:MM:SS): 00:00:00:30 Reference: Memory used: 699.71 MB Current: Memory used: 699.20 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:31 Current: Execution time (DD:HH:MM:SS): 00:00:03:19 Reference: Memory used: 2573.91 MB Current: Memory used: 2438.32 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30 Current: Execution time (DD:HH:MM:SS): 00:00:00:31 Reference: Memory used: 844.91 MB Current: Memory used: 843.38 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species. Test model has 11 species. ✅ Original model has 3 reactions. Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species. Test model has 38 species. ✅ Original model has 38 reactions. Test model has 38 reactions. ✅

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Dec 04 '25 07:12 github-actions[bot]