Computer-aided interpretation

Clerc, T., and Erni, F. Identification of Organic Compounds by Computer-Aided Interpretation of Spectra. 39, 91-107 (1973). 

Henneberg, D. Weimaim, B. Zalfen, U. Computer-Aided Interpretation of Mass Spectra Using Databases with Spectra and Structures. I. Structure Searches. Org. Mass Spectrom. 1993, 28, 198-206. 

Laue, T.M., Shah, B.D., Ridgeway, T.M., Pelletier, S.M. (1992) Computer-aided interpretation of analytical sedimentation data for proteins, in Analytical Ultracentrifugation in Biochemistry and Polymer Science (Harding, S.E., Rowe, A.J., Horton, J.C., Eds.). Royal Society of Chemistry,... 

Identification of Organic Compounds by Computer-Aided Interpretation of Spectra... 

Systems where computer-aided interpretation of spectral data is used in order to identify the structure of organic compounds will find their main application in fields where samples have to be routinely analyzed without knowledge of their origin, e. g. in the fields of forensic chemistry, analysis of metabolites, and environmental pollution. 

The purpose of a chemical expert system is to provide fast, easy, efficient and effective access to chemical information and knowledge in a specific domain of expertise, via computer-representation of integrated reference data, theoretical and empirical knowledge (e.g., in the form of rules ), system models and reasoning mechanisms. An expert system should not only contain (integrated) relevant hard facts (e.g., numerical correlations and statistics) but also the expertise ( soft knowledge ) of experienced specialists in the field. For structure elucidation of organic molecules various spectrometric methods are available. In many cases different methods such as mass, infra-red, NMR and ultra-violet spectroscopy provide complementary structural information. This is one of the basic elements of EXSPEC, an expert system for computer-aided interpretation of combined spectral data. ... 

S. Heuerdingand J. Clerc. Simple tools for the computer-aided interpretation of mass spectra. Chemom. Intell. Lab. Syst, 20 57-69,1993. 

It is intended to give a basis for discussion in the field of computer-aided interpretation of PSA results. The operator should be encouraged to choose such a way of data presentation that physical interpretation of deviations is possible. 

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