Jump to: navigation, search

The discovery of natural organic compounds and the preparation of new synthetic ones require the rigorous description of molecular structures based on spectroscopic methods, among which NMR plays an important role. The simultaneous reporting of structures and of interpreted spectra descriptions motivated the design of the NMReDATA file format. The coherence of the information contained in an NMReDATA file is a necessity and the validation of a structure can be carried out by the search of alternative ones from spectra descriptions using Computer-Assited Structure Elucidation (CASE). This talk presents three cases of various complexity in which the CASE LSD software contributed to NMReDATA file validation.