I'm probably not the best guy to ask about ****/water injection; I understand the principles of those systems but I'm not very familiar with specific applications.
Once the ambient temps cool off, I would try the higher octane fuel first and see how it responds. Do you have ForScan available to reset KAM? The PCM is quick to learn lower octane, but not nearly as quick to learn when higher octane is added. KAM reset will start the PCM off from a clean slate, so you won't get skewed results due to the PCM pulling timing based on the expected results of the previous fuel used.