Structure Elucidation

Traditional approaches need a lot of time and effort to reveal the structures of unknown compounds in complicated metabolomics mixtures. By reducing sample separation and using an integrated platform that makes use of the high complementarity of high-resolution NMR and MS studies in conjunction with cheminformatics, the SUMMIT MS/NMR technique significantly accelerates this work. The tailored chemical synthesis stage may be the only part of SUMMIT that cannot be automated. Beyond metabolomics, the universal character of SUMMIT MS/NMR should make it useful to the investigation of complicated molecular mixtures. Data sets of spectroscopic data provide details on the spectra, structures, and chemical or physical characteristics of molecules. Most often, new data is entered in a uniform manner. Effective search tools or expert systems are used to link databases.