Informing Spectroscopists for Over 40 Years

Tony Davies Columns

Photo of Tony daviesThe 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. About The Editor

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An Interview with Martin Gerlach discussing the Bayer Technology Services (BTS) Process Analysis approach.

Issue 20/3 (2008)

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]

Issue 20/2 (2008)

There has been much debate about which program can predict NMR spectra the best. It is well known within the NMR community that spectra prediction strongly depends on the “quality” of the starting data sets for those systems which use real data as a knowledge base. It has become a hot topic in some blogs, although disappointingly most of the authors tend to have affiliations to one software vendor or another.

Issue 20/1 (2008)

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.

Issue 19/6 (2007)

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!

Issue 19/5 (2007)

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.

Issue 19/4 (2007)

This column is about the most basic of pre-treatments, which has been used in spectroscopy well before the word "Chemometrics" was invented.

Issue 19/2 (2007)

Tony Davies investigates eMolecules. The system is essentially a clearing-house for metadata and chemical structure metadata indexing of numerous third-party chemical information providers.

Issue 19/1 (2007)

A.M.C. Davies

Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK. [email protected]

Issue 18/6 (2006)

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

Issue 18/5 (2006)

A.M.C. Davies

Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK

Issue 18/4 (2006)

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

Issue 18/3 (2006)

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

Issue 18/2 (2006)

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

Issue 18/1 (2006)

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

Issue 17/6 (2005)

Tony N. Davies,a Robert J. Lancasterb and Peter Lampenc

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

Issue 17/5 (2005)

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

Issue 17/4 (2005)

Tony Davies

External Professor, University of Glamorgan, UK
c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany

Issue 17/3 (2005)

A.M.C. Davies

Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK

Issue 17/2 (2005)

Tony Davies

External Professor, University of Glamorgan, UK, c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany

Issue 17/1 (2005)

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