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ABSTRACT:
SUBMITTER: Lam J
PROVIDER: S-EPMC10031863 | biostudies-literature | 2023 Mar
REPOSITORIES: biostudies-literature
Lam Jonathan J Lewis Richard J RJ Goodman Jonathan M JM
Journal of cheminformatics 20230321 1
Vibrational circular dichroism (VCD) spectroscopy can generate the data required for the assignment of absolute configuration, but the spectra are hard to interpret. We have recorded VCD data for thirty pairs of small organic compounds and we use this database to validate a method for the automated analysis of VCD spectra and the assignment of absolute configuration: the Cai•factor (Configuration: absolute information). The analysis of the data demonstrates that the procedure is a reliable and t ...[more]