Structure Determination by Computer-based Spectrum Interpretation

Spectral Interpretation (see Structure Determination by Computer-based Spectrum Interpretation)... 

Representation and Manipulation Structure and Substructure Searching Structure Databases Structure Determination by Computer-based Spectrum Interpretation Structure Generators Structure Representation Symmetry in Chemistry Synthesis Design Topological Indices. 

Algorithms Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry Molecular Models Visualization Neural Networks in Chemistry NMR Data Correlation with Chemical Structure Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Shape Analysis Spectroscopic Databases Spectroscopy Computational Methods Structure Determination by Computer-based Spectrum Interpretation Zeolites Applications of Computational Methods. 

In spectrum prediction the system receives a molecular structure that might be coded in different ways and provides the corresponding IR spectmm as output. Spectrum prediction can be a useful tool in stmcture elucidation (see Structure Determination by Computer-based Spectrum Interpretation). Even if no reference spectrum is available from a spectrum... 

Another substructure-based system, developed by Munk et al., combines the information of different spectroscopic methods such as NMR and IR spectroscopy (see Structure Determination by Computer-based Spectrum Interpretation). The combination of these two spectroscopic methods enhances the accuracy and the number of structural features that are recognized. 

When the structure of a newly synthesized compound has to be established, first the probable molecular fragments are detected using their characteristic features in spectra of different nature (IR, NMR, MS, etc.) and then an attempt to build all feasible structures is made. For this purpose, currently available expert systems are used (see Infrared Data Correlations with Chemical Structure NMR Data Correlation with Chemical Structure and Structure Determination by Computer-based Spectrum Interpretation). 

A database containing the codified knowledge of an expert. It is used as a basis for the intelligent behavior of artificial intelligence systems. The knowledge is compiled by experts or is extracted in a process of knowledge acquisition. It is a central part of expert systems. See Structure Determination by Computer-based Spectrum Interpretation and Synthesis Design. 

The use of isomer generators for structure elucidation relies on some basic principles. The restriction module extracts substructure information from the spectral data. CHEMICS (see Structure Generators) and SESAMI (see Structure Determination by Computer-based Spectrum Interpretation) not only use ID NMR spectra but also 2D NMR information from common experiments. 

Basis Sets Correlation Consistent Sets Circular Dichro-ism Electronic Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Electronic Diabatic States Definition, Computation, and Applications ESR Hyperfine Calculations Magnetic Circular Dichroism of rt Systems Non-adiabatic Derivative Couplings Relativistic Theory and Applications Structure Determination by Computer-based Spectrum Interpretation Valence Bond Curve Crossing Models. 

See Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach NMR Data Correlation with Chemical Structure Spectroscopic Databases and Structure Determination by Computer-based Spectrum Interpretation. 

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