Human Metabolite Identification through Web-based Applications.

摘要

High throughput bio-technologies in chemistry experiments generate a huge amount of data. These data are awaiting to be analyzed for knowledge discovery.;In this work, we have developed a web-based resource MyCompoundID for compound identification. Our base database contains 8,021 metabolite substrates imported from Human Metabolome Database, and we adopt 76 the most commonly encountered biotransformations collected from the literature. We first expand the database to include all the pseudo metabolic products for up to two reactions, which are filtered by multiple levels of restrictions we specified. Using MyCompoundID for compound identification, either through mass queries or MS/MS spectrum queries, can identify many more unknown metabolites than using the existing works.