Computer-aided structure elucidation methods |
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Authors: | H Abe T Yamasaki I Fujiwara S Sasaki |
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Institution: | School of Materials Science, Toyohashi University of Technology, Tempaku, Toyohashi, Aichi 440 Japan |
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Abstract: | Computer-aided structure elucidation methodology is discussed. Major processes involved in computer-aided structure elucidation systems are partial-structure elucidation, structure generation, and structure examination. For the three representative systems CONGEN, CASE, and CHEMICS, these processes are examined. There are four necessary conditions for automated chemical structure elucidation systems: reliability, width of application, ease of modification and portability. |
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