Computer‐assisted elucidation of structures of natural products
1992; Wiley; Volume: 3; Issue: 4 Linguagem: Inglês
10.1002/pca.2800030403
ISSN1099-1565
AutoresGeorges Massiot, Jean‐Marc Nuzillard,
Tópico(s)Metabolomics and Mass Spectrometry Studies
ResumoAbstract 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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