Infrared spectra interpretation

M. E. Elyashberg, Infrared spectra interpretation by the characteristic frequency approach, in The Encyclopedia of Computational Chemistry,... [Pg.539]

A rule-based infrared spectra interpreter has been developed as a major module of the program. This module has been tested as a stand-alone system, and in conjunction with STIRS. The low rate of false positive assertions is encouraging, and work continues to reduce this rate still further by incremental refinement of the knowledge base. [Pg.363]

Andreev, G.N. and Argirov, O.K., Implementation of Human Expert Heuristics in Computer Supported Infrared Spectra Interpretation, J. Mol. Struct., 347, 439, 1995. [Pg.240]

Plamen, N., et al.. Infrared Spectra Interpretation by Means of Computer, Traveaux Scientifiques d Universite de Plovdiv, 29, 21, 2000. [Pg.240]

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. [Pg.1102]

Carbocation Force Fields Carbocation Stabilities Comparison of Theory and Experiment Carbohydrate Force Fields Carbohydrates Conformational Analysis 1 Conformational Analysis 2 Conformational Analysis 3 Force Fields A Brief Introduction Force Fields A General Discussion Infrared Spectra Interpretation by the Characteristic Frequency Approach Natural Bond Orbital Methods Solvation Carbohydrates Transition States in Organic Chemistry Ab Initio. [Pg.1298]

INFRARED SPECTRA INTERPRETATION BY THE CHARACTERISTIC FREQUENCY APPROACH 1307... [Pg.1307]

Infrared Spectra Interpretation by the Characteristic Frequency Approach... [Pg.1307]

Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Neural Networks in Chemistry NMR Chemical Shift Computation Ab Initio NMR Chemical Shift... [Pg.1856]