http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
structure elucidation and simulation of organic reactions
1 online resource (xii, 278 pages) : illustrations.
This comprehensive overview of the application of artificial intelligence methods (AI) in chemistry contains an in-depth summary of the most interesting achievements of modern AI, namely, problem-solving in molecular structure elucidation and in syntheses design. The book provides a brief history of AI as a branch of computer science. It also gives an overview of the basic methods employed for searching the solution space (thoroughly exemplified by chemical problems), together with a profound and expert discussion on many questions that may be raised by modern chemists wishing to apply compute.
Front Cover; Artificial Intelligence in Chemistry: Structure Elucidation and Simulation of Organic Reactions; Copyright Page; Preface; Table of Contents; Introduction; Part 1: Introduction to problem-solving in artificial intelligence; Chapter 1. Historical and Bibliographical Remarks; REFERENCES; SUGGESTED READINGS; Chapter 2. Problem-Solving and Artificial Intelligence; 2.1. Deduction. An Example of Elucidation of the Structure of Organic Compounds; 2.2. Synthesis of Sequence of Actions. A Case Study of Computer-Assisted Design of Organic Syntheses; REFERENCES; SUGGESTED READINGS
Chapter 3. Knowledge and State-Space Representation. Unordered Search Methods; 3.1. Knowledge Representation with Rules; 3.2. Knowledge Representation with Trees; 3.3. Logical Representation Schemes; 3.4. Knowledge Representation with Frames; 3.5. Knowledge Representation with Graphs; 3.6. Unordered Search Methods; REFERENCES; SUGGESTED READINGS; Chapter 4. Problem Reduction. Ordered Search Methods; 4.1. A Generalization of Backward Chaining; 4.2. Difference Reduction; 4.3. Ordered Search Methods; REFERENCES; Chapter 5. Expert Systems; 5.1. Architecture of Expert Systems
5.2. Advantages of Expert Systems Technology5.3. Expert Systems Tools; 5.4. Limitations of Expert Systems; REFERENCES ; SUGGESTED READINGS; Part 2: Problem-solving in structure elucidation; Chapter 6. Heuristic Interpretation of One Spectrum; 6.1. The Library Search Algorithm; 6.2. The Network Algorithm; 6.3. The Vector Algorithm; 6.4. Characteristic of Solution Space of the Problem of Structure Elucidation. Heuristic Pruning of Results of Analysis. Possibilities of Recognition of Complete Structure; REFERENCES; Chapter 7. Heuristic Interpretation of Set of Spectra
7.1. Problem-Solving Strategy of Integrated Systems for Structure Elucidation; 7.2. Independent Identification by Artificial Intelligence (IIAI); 7.3. Future Goals; REFERENCES; Part 3: Problem-solving in synthesis design; Chapter 8. Basic Concepts in Computer-Assisted Design of Syntheses: Principal Components of CASD Systems; 8.1. Characteristic of Computer Systems for CASD; REFERENCES; Chapter 9. Structure Perception; 9.1. Elementary Problems of Presentation of Structural Codes in Canonical Form; 9.2. Algorithms of Perception of Structural Fragments in Organic Molecules; REFERENCES
SUGGESTED READINGS; Chapter 10. Selection of Strategy in CASD. Evaluation of Reactions and Synthetic Pathways; 10.1. Selection of Optimum Strategy of Synthesis in CASD; 10.2. Evaluation of Quality of Generated Synthetic Pathways; 10.3. Future Developments; REFERENCES; Appendix A: Glossary of Terms; Appendix B: Compilation of References on Computer Systems for Structure Elucidation And Prediction of Organic Reactions; Indexes
Zdzisław Hippe ; [translated by Andrzej Przyjazny].
Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002. http://purl.oclc.org/DLF/benchrepro0212 MiAaHDL
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"Compilation of references on computer systems for structure elucidation and prediction of organic reactions" (p. [261]-270).
Includes bibliographical references and indexes.
Online access: OAPEN DOAB Directory of Open Access Books
Amsterdam ; New York : Elsevier ; Warszawa : Polish Scientific Publishers, 1991
Studies in physical and theoretical chemistry ; 73