Welcome to the Metabolite Identification Database project

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. To supplement the spectrum search a number of additional search and filter 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.

The results for each of these search methods can also be used as a input for the spectrum search, to reduce the search set size when additional information is known about the user’s spectrum.

Mailing lists

This project provides the following mailing lists.

Project lists

  • metidb-devel: a list intended for discussion among developers (subscription is restricted to registered developers)
  • metidb-commits: a list that receives commit messages
  • metidb-users: a list intended for general discussion on the project

Source access

Project members

Subversion access is currently limited to developers:

  svn co metidb

Write access is only available to registered developers.

You can become a developer by registering yourself if you haven't already done so, and requesting write access on the metidb-users mailing list.

Last modified 6 years ago Last modified on Apr 26, 2011, 4:24:29 PM

Attachments (2)

Download all attachments as: .zip