Tony Davies Column

The Tony Davies Column alternates between chemometrics and data handling and standards, as well as a wide range of EU and other initiatives across the whole of spectroscopy.

Tony-DaviesTony (A.N.) Davies has been a columnist for Spectroscopy Europe since its inception. Together with Tony (A.M.C.) Davies he has produced the “Tony Davies” column until Tony’s retirement in 2014. Tony (A.N.) is Lead Scientist with AkzoNobel RD&I Expert Capability Group in Measurement and Analytical Science in Deventer, The Netherlands and is Professor of Analytical Science at the University of South Wales in the UK.

 

A digression on regression

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.

Read more: A digression on regression

 

Spectroscopy resources

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spectroscopists, I have been disappointed that much of the educational resources available online appear incomplete or outdated.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.

Read more: Spectroscopy resources

   

The sound of science

TD-22_4-sI 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!

Read more: The sound of science

   

AnIMLs in from the wild—XML standards at LGC

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.

 

Read more: AnIMLs in from the wild—XML standards at LGC

   

Interpretation of infrared and Raman spectra assisted by computational chemistry

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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: This e-mail address is being protected from spambots. You need JavaScript enabled to view it

Introduction

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

Read more: Interpretation of infrared and Raman spectra assisted by computational chemistry

   

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