COVID-19 Update: We are currently shipping orders daily. However, due to transit disruptions in some geographies, deliveries may be delayed. To provide all customers with timely access to content, we are offering 50% off Science and Technology Print & eBook bundle options. Terms & conditions.
Intelligent Software for Chemical Analysis - 1st Edition - ISBN: 9780444892072, 9780080868400

Intelligent Software for Chemical Analysis, Volume 13

1st Edition

Editors: L.M.C. Buydens P.J. Schoenmakers
eBook ISBN: 9780080868400
Imprint: Elsevier Science
Published Date: 3rd September 1993
Page Count: 346
Sales tax will be calculated at check-out Price includes VAT/GST
Price includes VAT/GST

Institutional Subscription

Secure Checkout

Personal information is secured with SSL technology.

Free Shipping

Free global shipping
No minimum order.

Table of Contents

1. Introduction. Automation and intelligent software. Expert systems. Neural networks and genetic algorithms. Reader's guide. Concepts. Conclusions. 2. Knowledge-based Systems in Chemical Analysis (P. Schoenmakers). Computers in analytical chemistry. Sample preparation. Method selection. Method development. Instrument control and error diagnosis. Data handling and calibration. Data interpretation. Validation. Laboratory management. Concluding remarks. Concepts. Conclusions. Bibliography. 3. Developing Expert Systems (H. van Leeuwen). Introduction. Prerequisites. Knowledge acquisition. Knowledge engineering. Inferencing. Explanation facilities. The integration of separate systems. Expert-system testing validation and evaluation. Concepts. Conclusions. Bibliography. 4. Expert-System-Development Tools (L. Buydens, H. van Leeuwen, R. Wehrens). Tools for implementing expert systems. Tool selection. Knowledge-acquisition tools. Concepts. Conclusions. Bibliography. 5. Validation and Evaluation of Expert Systems for HPLC Method Development - Case Studies (F. Maris, R. Hindriks). Introduction. Case study I: Expert systems for method selection and selectivity optimization. Case study II: System-optimization expert system. Case study III: Expert system for repeatability testing, applied for trouble-shooting in HPLC. Case study IV: Ruggedness-testing expert system. General comments on the evaluations. Concepts. Conclusions. Bibliography. 6. Self-adaptive Expert Systems (R. Wehrens). Introduction - maintaining expert systems. Self-adaptive expert systems: Methods and approaches. The refinement approach of SEEK. Examples from analytical chemistry. Concluding remarks. Concepts. Conclusions. Bibliography. 7. Inductive Expert Systems (R. Wehrens, L. Buydens). Introduction. Inductive classification by ID3. Applications of ID3 in analytical chemistry. Concluding remarks. Concepts. Conclusions. Bibliography. 8. Genetic Algorithms and Neural Networks (G. Kateman). Introduction. Genetic algorithms. Artificial neural networks. Concepts. Conclusions. Bibliography. 9. Perspectives. Limitations of Intelligent Software. Dealing with intelligent software. Potential of intelligent software. Index.


Various emerging techniques for automating intelligent functions in the laboratory are described in this book. Explanations on how systems work are given and possible application areas are suggested. The main part of the book is devoted to providing data which will enable the reader to develop and test his own systems. The emphasis is on expert systems; however, promising developments such as self-adaptive systems, neural networks and genetic algorithms are also described.

The book has been written by chemists with a great deal of practical experience in developing and testing intelligent software, and therefore offers first-hand knowledge. Laboratory staff and managers confronted with commercial intelligent software will find information on the functioning, possibilities and limitations thereof, enabling them to select and use modern software in an optimum fashion. Finally, computer scientists and information scientists will find a wealth of data on the application of contemporary artificial intelligence techniques.


No. of pages:
© Elsevier Science 1993
3rd September 1993
Elsevier Science
eBook ISBN:


@qu:The case studies make this book a particularly good introduction to expert systems.
@source:Analytical Chemistry
@qu:...would be most useful for practicing analytical chemists in industry or elsewhere, chemometricians, graduate students and software engineers.
@source:Journal of Chemical Information and Computer Sciences
@qu:...a very valuable book offering both a good introduction and a critical view of today's status of expert systems.
@source:Monitor/Chemometrics and Intelligent Laboratory Systems

Ratings and Reviews

About the Editors

L.M.C. Buydens

Affiliations and Expertise

Catholic University of Nijmegen, Nijmegen, The Netherlands

P.J. Schoenmakers

Affiliations and Expertise

Koninklijke/Shell Laboratorium Amsterdam, Amsterdam, The Netherlands