Applications of Artificial Intelligence for Organic Chemistry: The DENDRAL Project
Robert K. Lindsay, Bruce G. Buchanan, Edward A. Feigenbaum, Joshua Lederberg
AITopics > History > Classic AI Books > DENDRAL Project
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TABLE OF CONTENTS
Foreword ix
Preface xi
1 Introduction 1
2 The Structure Elucidation Problem of Organic Chemistry 3
2.1 Introduction 3
2.2 Isomerism 4
2.3 Organic compounds and Nomenclature
2.4 Mass Spectrometry 13
2.5 Some Important Refinements of the MS Technique 19
2.6 Other Analytical Methods 24
2.7 Library Search 26
2.8 Summary 27
3 Artificial Intelligence 28
3.1 Introduction 28
3.2 Problem-Solving Methods 30
3.3 DENDRAL 35
3.4 Outline of DENDRAL Programs 39
4 The DENDRAL Generator 40
4. 1 Introduction
4.2 Overview
4.3 Ring Generation
4.4 Tree Generation—The Acyclic Generator
4.5 The Cyclic Generator
4.6 Constraining the Generator: CONGEN 53
5 Heuristic DENDRAL Planning 68
5.1 Introduction 68
5.2 The Early Planner and the PlanningRule Generator 69
5.3 MOLION 70
5.4 Empirical Formula
5.5 Generalized Break Analysis
5.6 Conclusion 85
6 Heuristic DENDRAL Testing 86
6.1 Introduction 86
6.2 Predictor Production System 87
6.3 Graph Structure and Production Representation 88
6.4 Ranking the Candidate Explanations 100
6.5 Summary of Heuristic DENDRAL 105
7 Meta-DENDRAL 107
7.1 Introduction 107
7.2 INTSUM—Data Interpretationand Summary 109
7.3 RULEGENeration 115
7.4 RULEMODification 123
7.5 Summary 125
8 Results 126
8.1 Introduction 126
8.2 The Scope of Structural Isomerism 127
8.3 Acyclic Heuristic DENDRAL 130
8.4 CONGEN Results 134
8.5 Planner Results 135
8.6 Meta-DENDRAL Results 143
8.7 DENDRAL Predictor Results 144
8.8 Design Principles 147
9 Summary and Conclusions 153
9.1 Introduction 153
9.2 Knowledge Engineering 153
9.3 Scientific Discovery 160
9.4 The Prospects for Automatic Science 168
10 Project Publications 169
References 179
Name Index 187
Subject Index 189\\
