Informing Spectroscopists for Over 40 Years

Articles and Columns

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Tony Davies

External Professor, University of Glamorgan, UK c/o Creon Lab Control AG, Europaallee 27–29, 50226 Frechen, Germany

Peter J. Jenks,a* Robert D. Rucinskib and Henryka Jerzakc

a“the Jenks’ Partnership”, Newhaven House,Alderbury, SP5 3AZ,UK
bRT Corporation, PO Box 1346, Laramie,Wyoming, USA
cInstytut Przemyslu Organicznego (IPO), ul.Annopol 6, PL-03 236 Warsaw, Poland

Tony Davies

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

Tom Fearn

Department of Statistical Science, University College London, Gower Street, London,WC1E 6BT, UK

As regular readers of this column will know there have been reports at irregular intervals on the ongoing attempt to establish an international spectroscopic data bank. The concept is based on the successful protein crystallographic data bank (PDB) into which the key electronic coordinate data is placed following almost ever peer-reviewed protein crystallographic publication. This databank is then made available to the crystallographic community and is a key resource for those active in this field.

Tony Davies

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

Tom Fearn

Department of Statistical Science, University College London, Gower Street, London WC1E 6BT, UK

Ever since the development of inductively coupled plasma-mass spectrometry in the mid 1980s, there have been certain applications or specific analyses that have been regarded as difficult or impossible to address using the technique. This article explores the optimisation of the technique in high matrix samples.

A.N.Davies, H.M. Heise, P. Lampen, R.H. Kurte and L. Küpper

ISAS, Institute of Spectrochemistry and Applied Spectroscopy, Bunsen-Kirchhoff-Str. 11, Postfach 10 13 52, 44013 Dortmund, Germany

A.M.C. Davies

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

A stage in the ever-increasing magnetic field strengths in NMR spectroscopy.

In the final article of this series on new Internet-based services for the chemist/spectroscopist, I will be taking a quick look at the ACD/Labs I-Lab online web-based program range.

In the last column, we showed how we could perform Fourier transformation (FT) of a near-infrared (NIR) spectrum in a few lines of matrix algebra and said that in this column we would use it in a novel way. The task we are going to perform is that of changing scales of spectroscopic (NIR) data. This may be novel, we are not aware that anyone else does it this way, but of course instrument manufacturers sometimes like to be silent about the methods they employ.

A new joint venture between Galactic Industries and Nicolet has further added to the list of innovation in reference spectroscopic data delivery. The internet service running under http://ftiresearch.com was launched on 17 April 2000. With this new service coming on-line, the spectroscopist must now regard the year 2000 as one of the best for the introduction of new strategies and options for reference database access and service ever!

At the end of the last column we promised that this time we would show how matrix algebra can be used for real computational tasks. The chosen task is Fourier transformation (FT) of a near infrared (NIR) spectrum. Those who know Tony Davies will not be surprised at this choice of subject but in the third lesson the reason for wanting to do the obvious will become apparent.

This is a loose collection of thoughts about the "chemo" in Chemometrics. The reader should not try to find too much structure in the text. The topic is much too wide to be treated in full in such a limited space. So there is no promise of an exhaustive treatment, but it is hoped that the ideas expressed here may serve as a source of inspiration for readers.

A comprehensive and logically ordered list of categories of ordinate error that can occur in conventional Fourier Transform Spectroscopy.

Tony Davies tackles a crucial concept in chemometrics: the way in which data was collected may not be the best form for analysing it.

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