Evolutionary algorithm as an approach for computer assisted structure elucidation of organic and bioorganic compounds [Elektronische Ressource] / von Yongquan Han

Evolutionary Algorithm as an Approach for Computer Assisted Structure Elucidation of Organic and Bioorganic Compounds Dissertation zur Erlangung des akademischen Grades doctor rerum naturalium (Dr. rer. nat.) vorgelegt dem Rat der Chemisch-Geowissenschaftlichen Fakultät der Friedrich-Schiller-Universität Jena von M. Sc. Yongquan Han geboren am 25.09.1970 in Shanxi (China) Gutachter: 1. Prof. Dr. Ernst Anders 2. Prof. Dr. Wilhelm Boland (Max Planck Institute for Chemical Ecology, Jena) 3. PD Dr. Christoph Steinbeck (Cologne University Bioinformatics Center) Tag der öffentlichen Verteidigung: 17. 12. 2003 2 For Weiwei 3 4 Contents Zusammenfassung 1 Introduction 2 The Evolutionary Search Approach 2.1 Characteristics of the Constitution Space 2.2 Deterministic and Stochastic Approaches 2.3 Evolutionary Algorithms 2.4 Customizing Evolution Schemes 3 Representation of Candidate Solutions 3.1 Basic Consideration 3.2 The Data Structure 3.2.1 Labeled Molecular Graph 3.2.2 Parameters and Attributes 4 Knowledge-based Structure Reconstruction 4.1 Design Principles 4.2 Mutation 4.2.1 Concept 4.2.2 Parameter Description 4.3 Crossover 4.3.1 Concept 4.3.2 Parameter Description 4.4 Niche Search 4.5 Auxiliary Operators 4.6 Customization 5 Fitness Function 5 5.1 Components of the Fitness Function 5.