Computer Assistance in the Analysis of High-Resolution NMR Spectra [Paperback]

Nuclear magnetic resonance spectroscopy, which has evolved only within the last 20 years, has become one of the very important tools in chemistry and physics. The literature on its theory and application has grown immensely and a comprehensive and adequate treatment ofall branches by one author, or even by several, becomes increasingly difficult. by experts workinginvarious This seriesis planned to present articles written fields of nuclear magnetic resonance spectroscopy, and will contain review articles as well as progress reports and original work. Its main aim, however, is to fill a gap, existing in literature, by publishing articles written by specialists, which take the reader from the introductory stage to the latest development in the field. The editors are grateful to the authors for the time and effort spent in writing the articles, and for their invaluable cooperation. The Editors Computer Assistance in the Analysis of High-Resolution NMR Spectra P. DIEHL and H. KELLERHALS Departmentof Physics, University ofBasle, Switzerland E. LUSTIG Food and Drug Administration, Washington, D.C., U.S.A.Foreword.- Notation and Symbols.- A. The Calculation of an NMR Spectrum.- A.1. Some Postulates of Quantum Mechanics.- A.2. Quantum Mechanics of a Spin System.- A.3. Representation of Operators.- A.4. Solution of the Schr?dinger Equation.- A.5. The Schr?dinger Equation as a Basis Transformation.- A.6. Calculation of a Normal Spectrum.- A.7. Breakdown of Hamiltonian Matrices.- B. Analysis of Spectra, Unaided by a Computer.- B.1. Hand Methods of Analysis.- B.2. Determination of Starting Parameters for Computer-Aided Analysis.- C. Basic Computer Methods.- C.1. Simulation Programs.- C.2. Basic Iterative Programs.- C. 3. Auxiliary Methods.- D. Developments of the Basic Computer Programs.- D.1. Developments of the Swalen=Reilly Programs.- D. 2. Developments of the CastellanoBothner-By/Braillon Method.- E. Parameter Errors.- E.1. Description of Errors.- E.2. Significance of ClÓè