2D NMR barcoding and differential analysis of complex mixtures for chemical identification: the Actaea triterpenes.

ABSTRACT: The interpretation of NMR spectroscopic information for structure elucidation involves decoding of complex resonance patterns that contain valuable molecular information (δ and J), which is not readily accessible otherwise. We introduce a new concept of 2D-NMR barcoding that uses clusters of fingerprint signals and their spatial relationships in the δ-δ coordinate space to facilitate the chemical identification of complex mixtures. Similar to widely used general barcoding technology, the structural information of individual compounds is encoded as a specifics pattern of their C,H correlation signals. Software-based recognition of these patterns enables the structural identification of the compounds and their discrimination in mixtures. Using the triterpenes from various Actaea (syn. Cimici

SUBMITTER: Qiu F 

PROVIDER: S-EPMC4004191 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature