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An historical survey of the first computer programs capable of handling spectroscopic data and of transforming them into possible molecular structures is exemplified by some applications. Technological improvements of nuclear magnetic resonance spectroscopy now allow the direct collection of connectivity relationships between atoms, and the integration of this new kind of spectroscopic data by “intelligent” computer programs is demonstrated by the resolution of practical problems for which human expertise would not be straightforward.
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Massiot et al. (1992) studied this question.
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