Chemometrics Tutorials

1st Edition

Collected from Chemometrics and Intelligent Laboratory Systems - An International Journal, Volumes 1-5


  • R.G. Brereton
  • R.E. Dessy
  • D.L. Massart
  • C.H. Spiegelman
  • P.K. Hopke
  • W. Wegscheider
  • Chemometrics Tutorials

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    The journal Chemometrics and Intelligent Laboratory Systems has a specific policy of publishing tutorial papers, (i.e. articles aiming to discuss and illustrate the application of chemometric and other techniques) solicited from leading experts in the varied disciplines relating to this subject. This book comprises reprints of tutorials from the first 5 volumes of this journal, covering the period from late 1986 to mid 1989. The authors of the papers include analytical, organic and environmental chemists, statisticians, pharmacologists, geologists, geochemists, computer scientists and biologists, which reflects the strong interdisciplinary communication. The papers have been reorganized into major themes, covering most of the main areas of chemometrics. This book is intended both as a personal reference text and as a useful background for courses in chemometrics and laboratory computing.

    Table of Contents

    Computers in the laboratory. 1. Scientific word processing (R.E. Dessy). 2. The LIMS infrastructure (R.D. McDowall, J.C. Pearce and G.S. Murkitt). 3. Scientific programming with GKS: advantages and disadvantages (E. Flerackers). Expert systems. 4. Dendral and Meta-Dendral - the myth and the reality (N.A.B. Gray). On Gray's interpretation of the Dendral project and programs: myth or mythunderstanding? (B.G. Buchanan, E.A. Feigenbaum and J. Lederberg). Response to comments by Buchanan, Feigenbaum and Lederberg (N.A.B. Gray). 5. Expert systems in synthesis planning: a user's view of the LHASA program (T.V. Lee). 6. PROLOG for chemists. Part 1 (G.J. Kleywegt, H.-J. Luinge and B.-J.P. Schuman). 7. PROLOG for chemists. Part 2 (G.J. Kleywegt, H.-J. Luinge and B.-J.P. Schuman). Experimental design and optimization. 8. Practical exploratory experimental designs (E. Morgan, K.W. Burton and P.A. Church). 9. Optimisation via Simplex. Part 1: Background, definitions and a simple application (K.W.C. Burton and G. Nickless). 10. Chemometrics and method development in high-performance liquid chromatography. Part 1: Introduction (J.C. Berridge). 11. Chemometrics and method development in high-performance liquid chromatography. Part. 2: Sequential experimental designs (J.C. Berridge). Signal processing, time series and continuous processes. 12. Fourier transforms: use, theory and applications to spectroscopic and related data (R.G. Brereton). 13. Dispersion vs. absorption (DISPA): a magic circle for spectroscopic line shape analysis (A.G. Marshall). 14. Sampling theory (G. Kateman). Multivariate and related methods. 15. Principal component analysis (S. Wold, K. Esbensen and P. Geladi). 16. Multivariate data analysis: its methods (M. Mellinger). 17. Correspondence analysis: the method and its application (M. Mellinger). 18. Spectral map analysis: factorial analysis of contrasts, especially from log


    © 1990
    Elsevier Science
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    About the authors

    R.G. Brereton

    Affiliations and Expertise

    University of Bristol, Bristol, UK

    R.E. Dessy

    Affiliations and Expertise

    Virginia Polytechnic Institute, Blacksburg, VA, USA

    D.L. Massart

    Affiliations and Expertise

    Farmaceutisch Instituut, Dienst Farmaceutische en Biomedische Analyse, Vrije Universiteit Brussel, Brussels, Belgium

    C.H. Spiegelman

    Affiliations and Expertise

    Texas A&M University, College Station, TX, USA

    P.K. Hopke

    Affiliations and Expertise

    Clarkson University, Potsdam, NY, USA

    W. Wegscheider

    Affiliations and Expertise

    Universität Graz, Graz, Austria


    @qu:...a very useful collection of articles, designed to provide instruction and information in an area that is becoming increasingly important to analytical scientists. @source:Analytica Chimica Acta excellent source of information for a wide range of chemometric techniques of great relevance to any analytical chemist. @source:The Analyst