Computer Assisted Spectroscopic Analysis

The systems described above have been implemented at the national CASSAM Centre in the Netherlands (CASSAM being an acronym for Computer-Assisted Spectroscopic Structure Analysis of Molecules). The CASSAM Centre is (provisionally on an experimental basis) accessible through national networks to workers at Dutch universities and other research institutes. Participants in the CASSAM project are the University of Utrecht, the Netherlands Organisation for Applied Scientific Research (TNO) and the Netherlands National Institute of Public Health and Environmental Protection (RIVM). 

Recent techniques for detailed mapping and elucidation of processes occurring in pyrotechnic flames have incorporated computer assisted analysis. Ref 66 discusses the implementation of computer automated high speed mapping techniques and optical scanning as applied to spectroscopic analysis of transient combustion and pyrot processes. The considerations involved in the further development of exptl hardware and software have also been discussed... 

During the past five decades, spectroscopy has moved out from the laboratories of physicists and theoretical chemists into every area of analysis and chemical research. Applications vary from routine, single data point measurements for control of plant streams to structural analysis of complex molecules and conformational analysis of polymers. Enhancement of the sensitivity of all spectroscopic methods has been achieved through computer-assisted data handling. It is possible to find structural differences in polymers under different degrees of stress and to analyze for very low levels of chemical structures at surfaces and interfaces. For difficult structure determinations, data from several spectroscopic disciplines may be combined and require months or years of research. 

Intelligent computer assisted interpretation of spectroscopic data should be based on the knowledge from large structure oriented data collections. Both the inspection of spectral features and the statistical evaluation of similar structures (from library searches) can provide a set of probability ranked substructures which are readily assembled to target structures. The idea of substructure analysis allows the chemist to combine the results of different interpretation strategies, different databases and different spectroscopic methods to yield the structural information desired. Thus in a multidimensional data system hke SPECINFO structural noise can be effectively suppressed, if all information available in the spectroscopic laboratory is combined in a central intelligent computer system. 

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