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Topic: computers and chemistry  (Read 4028 times)

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Offline myke123

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computers and chemistry
« on: August 19, 2012, 01:18:02 AM »
Hi all,I need advice on a probable easy starting point on the subject stated above.I'm an industrial chemistry student (2nd year) and I  have been doing both desktop and microcontroller programming for a while.I'd like to be able to "detect" the physical variables in a chemical reaction and process the data collected in a computer backend.while I'm comfortable with programming ,I don't have an idea of a cheap good starting point (one that is not complex enough to scare me away) in a chemical process.I googled and came up with a potentiostat and ph meter(both use a microcontroller).so are these good or are there any other easier options.thank you

Offline Borek

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Re: computers and chemistry
« Reply #1 on: August 19, 2012, 03:21:38 AM »
I'd like to be able to "detect" the physical variables in a chemical reaction

Then your problem is in detectors and how to read their output - read about how pH meter works (that you already have on your list, but you look from the wrong side) - or, more generally, about ORP electrodes, look for measurements of conductivity, google for detectors in spectroscopy and so on. Basically you are almost always measuring either a current or a potential.
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Offline myke123

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Re: computers and chemistry
« Reply #2 on: August 19, 2012, 04:00:52 AM »
Thank you for the quick response,I will definitely give feedback on what I find out.has anyone here  done this though? ,I could do with a 'common pitfalls list'.

Offline Jasim

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Re: computers and chemistry
« Reply #3 on: August 20, 2012, 09:32:07 AM »
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.

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