This system was updated to a new version on March 11, 2023. All user accounts and assignments are retained, but user reactants are not preserved during the update.
The updates concerned primarily how full mechanisms are generated, primarily by using a set of standard environmental conditions to determine which pathways are negligible and can be ignored. This does not affect simpler mechanisms, but can affect complex mechanisms with many reactions and intermediates. Reaction generation output was modified to also gives yields of products for a set of standard conditions. Chemical mechanism genration estimates and assignments were not modified, other than some error corrections.
Please contact me if you find any issues or new errors with this update.
The SAPRC mechanism generation system, or MechGen, derives explicit mechanisms for the gas-phase reactions of many types of emitted organic compounds and their oxidation products when they react in the atmosphere in the presence of oxides of nitrogen and other pollutants. It then uses the results to derive lumped mechanisms suitable for use in atmospheric models. This system was used to derive the SAPRC-22 chemical mechanism, which is the latest version of the SAPRC mechanisms. Links to the report describing the mechanism and the files to implement this mechanism will be added once the external review of the mechanism and report is completed and they are finalized. A paper documenting the scientific basis of the estimation methods and chemical assignments has been drafted and is also under review, and links to access it will be added when available. However, information about the estimates and assignments can be obtained within the system, and is also output when reactions are generated in a step-by-step manner.
How to access this system
Access to this system is free, but you need to provide a username and password to access it. No personal or contact information is requested, though I would appreciate it if you would email me at email@example.com if you find the system useful in your work, and especially if you use it in any published work. The user name is used to direct you to a "web reactor" that is created when you create your account and you can configure for your own use, and where you can return to your work from a previous system. The password is required distinguish you from other users who may chose the user name, and does not need to be particularly secure. If you forget your password you will not be able to log in with this username, and will have to create another account. Inactive accounts are periodically deleted, and accounts are also subject to deletion when the system is periodically updated. However, it is unlikely that you would lose much if your account has to be re-created, unless you have an extensive set of user assignments or large user mechanisms, which can be downloaded and re-entered if needed.
To create a page you can bookmark or save to give you a direct link to your web reactor, do a "reload" on the main menu, and bookmark or save the URL that is returned. This will allow you to bypass the login screen as long as your user has not been deleted. If it is no longer valid, you will just be redirected to the login screen.
How to use this system to generate reactions and mechanisms
Preliminary information on how to use the system is given in the available documentation, but knowledge of these details should not be needed for you to check out reactions predicted for compounds you select or specify. A more complete user's manual is in preparation and links to it will be added when this is available.
To use this system once you've logged on, either use the form to create a new reactant by giving its structure, or look for a reactant of interest in the list of available model species. Click the "help on create" link for information on how to specify a reactant by its structure. After you create a structure or chose one from the list of model species and you find it in the list of "currently selected reactants", clicking on it will give you a page where you can chose which reactions to generate. Clicking on web-linked radical will automatically generate its reactions, and clicking on any web-linked product will generate the menu for its reactions. Each page has a "reload main menu" link that you can use to get to the main menu if needed.
This system has recently provides a capability for you to derive modified versions of the SAPRC-22 mechanism, optionally incorporating your assignments of rate constants and branching ratios that may be different from MechGen and SAPRC-22 defaults. You can also modify which species are represented explicitly, to create more chemically detailed versions of SAPRC-22. The modified mechanisms can be downloaded and used as input to the SAPRC box modeling simulation software to conduct model simulations. A document describing these new features is available here.
Please notify me at firstname.lastname@example.org if you encounter problems, errors, or unreasonable mechanism results at this site. If you get a traceback, please copy and send it to me, along with enough information so I can duplicate it. I will then attempt to correct the errors, or at least have the system give proper error messages if it cannot proceed.