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Computer‐assisted elucidation of structures of natural products
Author(s) -
Massiot G.,
Nuzillard J. M.
Publication year - 1992
Publication title -
phytochemical analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.574
H-Index - 72
eISSN - 1099-1565
pISSN - 0958-0344
DOI - 10.1002/pca.2800030403
Subject(s) - chemistry , natural (archaeology) , resolution (logic) , high resolution , nanotechnology , data science , artificial intelligence , computer science , remote sensing , materials science , archaeology , history , geology
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.