MetiDB - Metabolite Identification Database

The  goal of the MetIDB project is to allow users to identify metabolites in  their NMR spectra by comparing their spectrum with a reference database  of predicted NMR spectra. This reference database of NMR spectra was  generated for a large set of flavonoid metabolites at the Wageningen  University. The NBIC BRS team offered support in storing this data set  efficiently and making it searchable for the end user. The end result is  an attractive web interface which allows the user to filter and search  metabolites in a variety of ways. Central to the metabolite  identification process is the spectrum search method, which asks the  user to enter their NMR shifts and experimental conditions. Using these  settings their spectrum is matched against NMR spectra predicted under  similar conditions, which results in a list of hits and their  correspondence to the user’s NMR spectrum. The user is able to download  and compare the resulting hits with their own spectrum to come to a  positive identification. In addition to spectrum search a number of  alternative search methods are offered. These include:

• searching by mass, with the optional addition or subtraction of possible adducts;
• searching within assigned chemical classes;
• full-text search through compound attributes and identifiers;
• search based upon chemical formula.