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Tony Davies Column And now for something completely different!
Tony Davies Column And now for something completely different!
01 Aug 2009
Tony Davies
Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK
Fans of “Monty Python’s Flying Circus” will realise that what follows is not likely to be my usual column (and they might be hoping that it will be amusing).
Introduction
This column is about “Computational Chemistry”.
The definition of Chemometrics is: “The application of mathematical and statistical techniques to extract information from complex data”. You might think that it is computational chemistry, but I suspect that the majority of people who use computational chemistry have little knowledge or interest in chemometrics and similarly most chemometricians have little interest in computational chemistry. Computational chemistry uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It seems that these two topics are conducted by two groups on parallel tracks, which, of course, never meet. This could be a mistake.
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My collegue passed on his copy of Spectroscopy Europe to me with this article in mind. I have had along interest in the use of computational chemistry (and chemometrics) to solve real problems by chemists - both seem to be seen as tasks performed by wizards with no grasp on reality. It is good to see someone (potentially) using the 2 fields together and getting good results - I can't wait to find how you get on. I have been considering for some-time using computational chemistry for octane prediction, and also since reading your article for characterising feedstocks/products based on spectroscopic data.
I hope I haven't just bored you too much - as you may be able to tell - I am quite enthusastic about this. One thing you may want to bear in mind - there is a free program in Linux called Ghemical for computational chemistry, it is not quite as polished as Spartan but it may be of use.
I look forward to hearing more, and good luck!
Steve