Tony Davies Columns
I would like to thank everybody who has taken the trouble to respond to my last column on Educating Spectroscopists.1 I am very happy that Ian has allowed me space to reproduce some of them in this edition.
In the previous version of this column, Tony Davies (the younger) was being controversial about education and in this issue, I am being controversial about one of the current applications of chemometrics to the use of spectroscopy in industry.
Now maybe I’m going to be a little controversial in this month’s column and I might just touch a nerve in the readership. If you are of a nervous disposition or are easily upset, this column may damage your health! However, I can’t stop worrying about the miss-match between what we teach undergraduate students about spectroscopy and what they will be expected to understand about our subject when they finally end up in gainful employment.
In our previous column we introduced CVA, one of the very early applications of multivariate analysis (1930s). In this column we will discuss SIMCA (officially it is Soft Independent Modelling of Class Analogies, but no one uses the long form!). SIMCA was invented 30 years later by another pioneer, Svante Wold (the man who coined the word “chemometrics”).
Antony Neil Daviesa and Jörg Ingo Baumbachb
aExternal Professor, University of Glamorgan, UK. Director, ALIS Ltd, and ALIS GmbH–Analytical Laboratory Informatics Solutions
bISAS–Institute for Analytical Sciences, Metabolomics Department, Bunsen-Kirchhoff-Str. 11, 44139 Dortmund, Germany
A.M.C. Daviesa and Tom Fearnb
aNorwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK. E-mail: [email protected]
bDepartment of Statistical Science, University College London, Gower Street, London WC1E 6BT, UK. E-mail: [email protected]
An Interview with Martin Gerlach discussing the Bayer Technology Services (BTS) Process Analysis approach.
A.M.C. Davies and Tom Fearn
Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK. E-mail: [email protected]
Department of Statistical Science, University College London, Gower Street, London WC1E 6BT, UK. E-mail: [email protected]
A.N. Davies
External Professor, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH – Analytical Laboratory Informatics Solutions
“The man who gets the most satisfactory results is not always the man with the most brilliant single mind, but rather the man who can best coordinate the brains and talents of his associates.”—W. Alton Jones
The starting point for this column is the last one from last year! In that column TD began what was intended to be a two-part story but has, with this column, become a story in four parts. There were required topics we had not covered and we need to begin this column by completing the discussion of removing multiplicative effects by describing what the two most popular methods do to NIR spectra.
When we set up ALIS GmbH one of the first major “discoveries” was probably the most embarrassing for me. Having worked on analytical data standards for so long, I seem to have successfully generated a blind spot for the developments which have taken place in the structure, standardisation and functionality of the Portable Document Format (PDF).2 Maybe it’s due to a subconscious aversion to what I had for a long time seen as a simplistic “get out” solution for those too lazy to convert data into a long-term, stable, vendor-neutral format. How often have we heard the “well... we just print to PDF” as an excuse for not having in place a properly thought through analytical data storage and archiving policy taking no account of the future use to which that data may well be put within an organisation.
Anyway, it has been pretty difficult for me to admit that my knowledge of the available functionality lay somewhere back in the early 1990s (see Figure 1) but I hope in this column to make some amends!
The last TD column showed the effect of calculating second derivatives on a set of 100 spectra, which will be the starting point for this column.
This column is about the most basic of pre-treatments, which has been used in spectroscopy well before the word "Chemometrics" was invented.
A.N. Davies
External Professor, University of Glamorgan, UK, Director, ALIS Ltd., Analytical Laboratory Informatics Solutions
A.M.C. Davies
Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK. [email protected]
N.M. Faber,a,* and R. Rajkób
aChemometric Consultant, Rubensstraat 7, 6717 VD Ede, The Netherlands. [email protected]
bDepartment of Unit Operations and Food Engineering, Szeged College of Food Engineering, University of Szeged, H-6701 Szeged, POB 433, Hungary
A.M.C. Davies
Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK
Tony Davies,a John Trygg,b Pavel Matĕjkac and KarolVolka
aExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, Analytical Laboratory Informatics Solutions
bPhaseFour Informatics Limited, [email protected]
cDepartment of Analytical Chemistry, Institute of Chemical Technology, Technika 5, 166 28 Prague 6–Dejvice, The Czech Republic
A.M.C. Daviesa and Tom Fearnb
aNorwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK
bDepartment of Statistical Science, University College London, Gower Street, London, UK
Tony Davies,a Wolfgang Robienb and Jeff Seymourc
aExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, Analytical Laboratory Informatics Solutions
bInstitute for Organic Chemistry, University of Vienna, Austria
cModgraph Consultants, 1 Oakland View, Welwyn AL6 0RJ, UK
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Editor: Antony N. Davies
The Tony Davies Column covers a wide range of topics of interest to spectroscopists in both industry and academe, with an emphasis on data handling and processing. Read more about the Column Editor.
