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Artificial intelligence in chemistry : structure elucidation and simulation of organic reactions /
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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés Polaco |
| Publicado: |
Amsterdam ; New York : Warszawa :
Elsevier ; Polish Scientific Publishers,
1991.
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| Colección: | Studies in physical and theoretical chemistry ;
73. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- 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 Methods3.1. 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 Elucidation7.2. 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 READINGSChapter 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