Tony Davies Columns

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”).

A.M.C. Davies^a and Tom Fearn^b

^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]

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]

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.

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.

A.N. Davies

External Professor, University of Glamorgan, UK, Director, ALIS Ltd., Analytical Laboratory Informatics Solutions

N.M. Faber,^a,* and R. Rajkó^b

^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

Tony Davies,^a John Trygg,^b Pavel Matĕjka^c 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

Tony Davies,^a Wolfgang Robien^b and Jeff Seymour^c

^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

Tony N. Davies,^a Robert J. Lancaster^b and Peter Lampen^c

^aExternal Professor, University of Glamorgan, UK
c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany
^bUniversity of West Indies, Mona Campus, Jamaica
^cISAS, Institute for Analytical Science, Bunsen-Kirchoff-Strasse 11, 44139 Dortmund, Germany