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Automatic structure determination of organic molecules: Principle and implementation of the LSD program
Author(s) -
Nuzillard JeanMarc
Publication year - 2003
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20030211006
Subject(s) - chemistry , organic molecules , molecule , resolution (logic) , product (mathematics) , natural product , computational chemistry , organic chemistry , artificial intelligence , computer science , geometry , mathematics
The LSD (Logic for Structure Determination) program generates organic molecular structures from 1D and 2D NMR data without resorting to chemical shift databases. Its use in the resolution of natural product structure determination problems has been already reported in the literature. This paper describes how data and structures are internally represented and processed by LSD to build solution structures.