The typical collection of NMR data used for computer-assisted structure elucidation (CASE) might contain 1D spectra such as 1H, 13C and DEPT as well as the 2D HSQC, HMBC and COSY spectra. Through-bond proximity relationships between atoms became available with the possibility of routinely recording two-dimensional (2D) NMR spectra. Preliminarily to de novo structure elucidation by NMR, database lookup for an already known compound (dereplication) or for structure fragments has been included in several existing CASE systems using the spectral fingerprint of one-dimensional (1D) NMR experiments as a search key. NMR spectroscopy is the most widely used analytical method for the thorough identification of organic chemical compounds.
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