ACD/Structure Elucidator by Advanced Chemistry Development, Inc., (ACD/Labs)

With ACD/Structure Elucidator Suite, scientists are able to perform rapid dereplication, advanced verification, efficient structure characterization using NMR and other techniques, and perform de novo elucidation for complex unknown structures. Structure Elucidator Suite facilitates efficient dereplication using predicted ¹³C NMR spectra of structures from open resources (PubChem and ChemSpider) as a fingerprint for identifying if a structure has been previously identified. If a structure is not identified within the databases, scientists can then use the software to apply advanced algorithms and quantitatively evaluate the fit between a proposed structure and experimental spectra – even determining viable alternatives which may be a better match. For truly complex problems, de novo structure elucidation is available, generating a complete set of all structures which fit the correlations observed in the experimental data. It also supports the use of other analytical information to narrow down the structural possibilities – all helping to resolve structures more quickly and efficiently.