Informing Spectroscopists for Over 40 Years

Tony Davies Columns

Tony (A.M.C.) Davies stresses the importance of always looking at the spectrum, even if you [think you] know there’s nothing to learn. He relates his experience with noise in NIR spectra and what he has learnt from it. He would like us all to examine spectra for abnormality before relying on automated methods.

1H NMR spectra are usually interpreted by hand, which is very time consuming, and can become a process bottleneck in fields such as high-throughput NMR. Greater automation of the spectral analysis process has become essential if NMR is to be of value as a high-throughput analytical method in the future.

Tony Davies and Tom Fearn present “A digression on regression”. They turn their attention to one of the simpler regression techniques, Classical Least Squares (CLS). As well as an explanation of the basics, they explain why it is not often used in spectroscopy, and give the pros and cons of various regression techniques.

Time for a good whinge (“complain persistently and in a peevish or irritating way”—Oxford Dictionaries Online) and to get a little controversial. Having had a year to look at the resources available to us to help educate our budding spectroscopists, I have been disappointed that much of the educational resources available online appear incomplete or outdated. For a generation of students brought up in schools with interactive whiteboards, good quality spectroscopic teaching materials of this nature are almost non-existent.

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:

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:

Tom Fearn

Department of Statistical Science, University College London, Gower Street, London WC1E 6BT, UK. E-mail:

A.N. Davies,a H.M. Heiseb and D.F. Ihrigc

aProfessor, SERC, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH—Analytical Laboratory Informatics Solutions
bISAS—Institute for Analytical Sciences at Dortmund University of Technology, Bunsen-Kirchhoff-Str. 11, D-44139 Dortmund, Germany
cUniversity of Applied Sciences of South-Westphalia, Frauenstuhlweg 31, D-58644 Iserlohn, Germany