A constraints generator in structural determination by microcomputer
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Elsevier B.V.
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We present a new expert system: a constraints generator for structure determination of natural products. The constraints that the system furnishes are: skeleton (reliability: 95%), large substructures (reliability: 98%) and their associated assignments (reliability: 90%) This system is intended for structure determination of carbon-rich compounds (sesqui-, di- and triterpenes, sterols etc.) for which most structures generators are not very effective. We also present a new algorithm that can avoid the combinatorial explosion during subspectrum/substructure analysis.
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Computers & Chemistry. Oxford: Pergamon-Elsevier B.V., v. 17, n. 4, p. 369-378, 1993.
