Spectroscopy Since 1975
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And now for something completely different!

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).


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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