Applied Multivariate Analysis in SAR and Environmental Studies

Applied Multivariate Analysis in SAR and Environmental Studies

EURO COURSES A series devoted to the publication of courses and educational seminars organized by the Joint Research Centre Ispra, as part of its education and training program. Published for the Commission of the European Communities, Directorate- General Telecommunications, Information Industries and Innovation, Scientific and Technical Communications Service. The EUROCOURSES consist of the following subseries: - Advanced Scientific Techniques - Chemical and Environmental Science - Energy Systems and Technology - Environmental Impact Assessment - Health Physics and Radiation Protection - Computer and Information Science - Mechanical and Materials Science - Nuclear Science and Technology - Reliability and Risk Analysis - Remote Sensing - Technological Innovation CHEMICAL AND ENVIRONMENTAL SCIENCE Volume 2 The publisher will accept continuation orders for this series which may be cancelled at any time and which provide for automatic billing and shipping of each title in the series upon publication. Please write for details.

Applied Multivariate Analysis in SAR and Environmental Studies Edited by J. Devillers Centre de Traitement de I'lnformation Scientifique, Lyon, France and W. Karcher Commission of the European Communities, Joint Research Centre, Environment Institute, Ispra, Italy SPRINGER-SCIENCE+BUSINESS MEDIA, B.V.

Based on the lectures given during the Eurocourse on Applied Multivariate Analysis in SAR and Environmental Studies* held at the Joint Research Centre Ispra, Italy, June 24-28,1991 ISBN 978-94-010-5410-2 ISBN 978-94-011-3198-8 (ebook) DOI 10.1007/978-94-011-3198-8 Publication arrangements by Commission of the European Communities Directorate-General Telecommunications, Information Industries and Innovation, Scientific and Technical Communication Unit, Luxembourg EUR 13531 1991 Springer Science+Business Media Dordrecht Originally published by Kluwer Academic Publishers in 1992 LEGAL NOTICE Neither the Commission of the European Communities nor any person acting on behalf of the Commission is responsible for the use which might be made of the following information. Printed on acid-free paper All Rights Reserved No part of the material protected by this copyright notice may be reproduced or utilized in any form or by any means, electronic or mechanical, including photocopying, recording or by any information storage and retrieval system, without written permission from the copyright owner.

TABLE OF CONTENTS Preface List of Contributors and Lecturers vii i x Escofier B. and Pages J./ Presentation of correspondence analysis and multiple correspondence analysis with the help of examples. 1 Pages J., Escofier B., and Haury J./ Multiple factor analysis: a method to analyse several groups of variables measured on the same set of individuals. 33 Lebreton ID., Sabatier R., Banco G., and Bacou A.M./ Principal component and correspondence analyses with respect to instrumental variables: an overview of their role in studies of structure-activity and species-environment relationships. 8 5 Roux M./ Basic procedures in hierarchical cluster analysis. 115 Roux M./ Interpretation of hierarchical clustering. 137 Thioulouse J., Devillers J., Chessel D., and Auda Y./ Graphical techniques for multidimensional data analysis. 153 Pages J.P., Brenot J., and Barny M.H./ Factor analysis and risk perception. 207 Downs G.M. and Willett P./ The use of similarity and clustering techniques for the prediction of molecular properties. 247 Devillers J., Thioulouse J., Domine D., Chastrette M., and Karcher W./ Multivariate analysis of the input and output data in the fugacity model level I. 281 Benigni R. and Giuliani A./ Multivariate analyses in genetic toxicology. 347 Gombar V.K. and Enslein K./ A structure-biodegradability relationship model by discriminant analysis. 377 Geladi P. and Esbensen K./ Multivariate image analysis in chemistry: an overview. 415 Geladi P., Grahn H., and Lindgren F./ Chemical multivariate image analysis: some case studies. 447 De Saint Laumer J.Y., Chastrette M., and Devillers J./ Multilayer neural networks applied to structure-activity relationships. 479 Index 523

PREFACE In many scientific branches, and especially the environmental sciences, the need for data treatment and evaluation is increasing continuously. Therefore, the interest and application range of multivariate analysis have expanded accordingly with a view of structuring, interpreting, and evaluating complex data bases. In this context, the present volume attempts to review the state-of-the-art in multivariate analysis and give an overview of the various fields of application in ecology, environmental chemistry, toxicology, risk analysis, and structure-activity relationship (SAR) studies. The first chapters of the book are focusing on fundamental aspects of multivariate analysis. The second part contains a number of case studies, with the application of basic methods such as principal component analysis, correspondence factor analysis, discriminant analysis, and neural networks. This book reflects and combines the lectures organized in June 1991 in the frame of the Eurocourse programme at JRC Ispra under the sponsorship of the Institute for the Environment. It was the intention of the course and the resulting publication to promote and stimulate the application of multivariate analysis in environmental sciences and related areas. F. Geiss Director Environment Institute JRC Ispra vii

LIST OF CONTRIBUTORS AND LECTURERS Auda Y.: Maison de 1'0rient Mediterraneen, CNRS, Universite Lyon 2, 7 rue Raulin, 69007 Lyon, France. Bacou A.M.: Centre d'ecologie Fonctionnelle et Evolutive, CNRS, BP 5051, 34033 Montpellier CEDEX, France. Banco G.: Centre d'ecologie Fonctionnelle et Evolutive, CNRS, BP 5051, 34033 Montpellier CEDEX, France. Barny M.H.: Commissariat a l'energie Atomique, IPSN, BP 6,92265 Fontenay-aux Roses CEDEX, France. Benigni R.: Istituto Superiore di Sanita, Viale Regina Elena 299, Laboratorio di Tossicologia Comparata ed Ecotossicologia, 00161 Rome, Italy. Brenot J.: Commissariat a l'energie Atomique, IPSN, BP 6, 92265 Fontenay-aux Roses CEDEX, France. Chastrette M.: Laboratoire de Chimie Organique Physique, U.R.A. CNRS 463, Universite Lyon I, 43 Bd du 11 Novembre 1918,69622 Villeurbanne CEDEX, France. Chessel D.: Ecologie des Eaux Douces, U.R.A. CNRS 367, Universite Lyon I, 69622 Villeurbanne CEDEX, France. de Saint Laumer J.Y.: Laboratoire de Chimie Organique Physique, U.R.A. CNRS 463, Universite Lyon I, 43 Bd du 11 Novembre 1918, 69622 Villeurbanne CEDEX, France. Devillers J.: CTIS, 21 rue de la Banniere, 69003 Lyon, France. Domine D.: CTIS, 21 rue de la Banniere, 69003 Lyon, France. Downs G.M.: Department of Information Studies, University of Sheffield, Western Bank, Sheffield SIO 2TN, UK. Enslein K.: Health Designs, Inc., 183 East Main Street 1050, Rochester, NY 14604, USA. Esbensen K.: Norwegian Computing Center, Box 114 Blindem, N-0314 Oslo 3, Norway. Escofier B.: IUT, 8 rue Montaigne, 56036 Vannes, France. Geladi P.: Research Group for Chemometrics, Department of Organic Chemistry, University of Umea, S90187 Umea, Sweden. Giuliani A.: Istituto Superiore di Sanita, Viale Regina Elena 299, Laboratorio di Tossicologia Comparata ed Ecotossicologia, 00161 Rome, Italy. ix

Gombar V.K.: Health Designs, Inc., 183 East Main Street 1050, Rochester, NY 14604, USA. Grahn H.: Astra Research Centre AB, Department of Structural Organic Chemistry, S15185 SOdertilje, Sweden. Haury J.: ENSA, 65 rue de St Brieuc, 35042 Rennes CEDEX, France. Karcher W.: Commission of the European Communities, Joint Research Centre, ISPRA Establishment, 1-21020 Ispra Varese, Italy. Lebreton J.D.: Centre d'ecologie Fonctionnelle et Evolutive, CNRS, BP 5051, 34033 Montpellier CEDEX, France. Lindgren F.: Research Group for Chemometrics, Department of Organic Chemistry, University of Umea, S90187 Umea, Sweden. Pages J.: ENSA, 65 rue de St Brieuc, 35042 Rennes CEDEX, France. Pages J.P.: Commissariat a l'energie Atomique, IPSN, BP 6, 92265 Fontenay-aux Roses CEDEX, France. Roux M.: Faculte des Sciences de St-Jerome, Service 462, Avenue Normandie-Niemen, 13397 Marseille CEDEX 13, France. Sabatier R.: Laboratoire de Physique Industrielle Pharmaceutique, Faculte de Pharmacie, Avenue Charles Flahault, 34060 Montpellier CEDEX, France. Thioulouse J.: Laboratoire de Biometrie, Genetique et Biologie des Populations, U.R.A. enrs 243, Universite Lyon I, 43 Bd du 11 Novembre 1918, 69622 Villeurbanne CEDEX, France. Willett P.: Department of Information Studies, University of Sheffield, Western Bank, Sheffield S 10 2'IN, UK.