Tony Davies Column
I recently “discovered” a very interesting radio programme on BBC Radio 4. It is “devoted to the powerful, sometimes beautiful, often abused but ever ubiquitous world of numbers”. A few weeks ago we were asked to say what we were doing while listening to the programme. The next week we were told that nearly 2000 e-mails had been received and this data had been given to information designer David McCandless to turn into a graphic. When this was trailed I got the impression that something new and exciting was going to be displayed and I thought that the graphic would include sound. The graphic is good but rather “ordinary” and I was disappointed. This got me thinking about how we display information. Have we made any advance in the last 25 years? Could sound be used!
Analytical Information Mark-up Language, better known as AnIML, has been around as a concept for a number of years, but how does an analytical chemist use it in the "real" lab? A team of R&D scientists at LGC has been finding out.
Patrik Johanssona and A.M.C. Daviesb
aApplied Physics, Chalmers University of Technology, SE-41296 Göteborg, Sweden
bNorwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK. E-mail:
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In last year’s August/September issue of Spectroscopy Europe1 I wrote a column about my “discovery” of computational chemistry and asked if anyone was interested. A satisfying number of readers answered the on-line survey with very positive comments but none more so than Patrik Johansson who e-mailed me about his delight with the column and to assure me that there was “indeed a bunch of scientists out there that do work on IR (and Raman) using both experimental and computational techniques—I am one of them”! This column is the first result of the ensuing e-mail conversation and is due to Patrik. I remain excited by the possibilities of computational chemistry particularly as Patrik thinks that an approach to NIR spectroscopy is indeed possible.
Tony Davies
A.N. Davies
Professor, SERC, University of Glamorgan, UK,
Director, ALIS Ltd, and ALIS GmbH—Analytical Laboratory Informatics Solutions
Christmas is a time of giving and it is with great pleasure that we are able to report the news that Dr Michael Heise, a friend of many years both personally and of this column, has recently been awarded the title of Honorary Professor at the University of Applied Sciences of South-Westphalia in Iserlohn, Germany.1 Mike has been regarded for a long time as an “Internationaler Experte für Infrarot-Spektroskopie”, as the Iserlohn University of Applied Sciences put it on their press release!
A.M.C. Davies
Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK. E-mail:
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Tom Fearn
Department of Statistical Science, University College London, Gower Street, London WC1E 6BT, UK. E-mail:
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This column has been developed from two recent publications by Tom.1,2 My thanks to NIR Publications for allowing us to use Reference 1 essentially unchanged.
Tony
It is common practice in near infrared (NIR) calibration to apply pre-treatments designed to correct for the scatter effects usually seen in absorbance data. These pre-treatments can interfere with interpretation of the spectra. This is illustrated here with the aid of two rather extreme artificial examples.
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Friday, September 3, 2010
