This module allows identification of peaks or whole peak lists using an on-line compound database. Databases are queried for the calculated neutral mass of the peak and matching compounds are returned.
Selection of peak for identification:
Results of database query:
Displaying the structure of the database compound:
Currently supported databases are listed below. Support for other databases may be implemented as addititonal plugins.
PubChem database (http://pubchem.ncbi.nlm.nih.gov/) contains millions of chemical compound structures.
KEGG database (http://www.genome.jp/kegg/) contains metabolites and other biomolecules present in natural metabolic pathways.
The Human Metabolome Database (HMDB) (http://www.hmdb.ca/) contains over 7,000 known metabolites found in human body.
The METLIN database (http://metlin.scripps.edu/) contains over 20,000 metabolites.
The ChemSpider database (http://www.chemspider.com/) contains over 25 million compounds. To search ChemSpider you must provide the "Security Token" from your ChemSpider account. If you don't already have an account then register on-line. Log into your account and visit your user profile to obtain your token.