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The internet provides access to unprecedented amounts of data. In the domain of online chemistry resources RSC’s ChemSpider has achieved a role of prominence in providing access to high quality chemistry data. By providing access to a database of almost 25 million unique chemical compounds linked out to over 400 data sources on the internet, ChemSpider provides a platform to source detailed information about chemicals. The website is a crowdsourcing platform allowing members of the community to deposit new data and to annotate and curate the existing data. By providing computationally accessible interfaces into the database third parties can utilize the information on the database to support their software applications. One such application is the identification of metabolites in a field known as metabolomics, metabolic profiling at a cellular or organ level and primarily concerned with normal endogenous metabolism.
High resolution mass spectrometry is an analytical technique used for determining the accurate mass and the elemental composition of a molecule, and aiding in elucidating the chemical structures of molecules. It can be used to identify and quantify metabolites from a complex mixture after separation by GC or HPLC (LC-MS). The integration of mass spectrometric data with ChemSpider can, in many cases, allow for the rapid identification of metabolites.
This presentation will provide an overview of the ChemSpider database and developments in modern mass spectrometry and its application to metabolomics.