Structure Elucidation

By using conventional approaches, it takes a lot of time and effort to determine the structure of unidentified compounds in complicated metabolomics mixtures. By reducing sample separation and utilising an integrated platform that exploits the high complementarity of high-resolution NMR and MS investigations in conjunction with cheminformatics, the SUMMIT MS/NMR technique significantly accelerates this work. With the possible exception of the specialised chemical synthesis step, SUMMIT can be automated to a great extent. Beyond metabolomics, SUMMIT MS/NMR could be useful for the investigation of complex molecular mixtures due to its universal character. Information on the chemical or physical characteristics of substances, spectra, and structures are all included in spectroscopic data sets. New data is often entered in a consistent manner. Expert systems or effective search tools are used to link databases.