What exactly are you wanting to do? There are a myriad of applications in the field of chemical informatics. There aren't many things you can 'detect' cheaply. pH, Temperature, are two, but I wouldn't refer to pH as necessarily a 'physical' variable.
Have you considered approaching this from the reverse direction? Meaning start with the theoretical parameters in-silico and then apply that in the lab rather than going the other way with it to verify computed validity and troubleshoot in-process.
Detection in the laboratory usually involves more sophisticated methods and tools than the things mentioned so far. To be clear, what I'm suggesting would be more akin to modelling chemical dynamics in-silico, then verifying that by using a separation/detection system like say GC/FID or HPLC/MS. I think that's typically more in-line with what is currently done in industrial settings.
BTW, I'm a computer programmer by education, but an analytical chemist by trade. I'd be interested in any good resources you come up with for processing chemical data.