June 5, 2005, ASMS 2005, San Antonio, TX, USA

Software Tools for the Identification of Metabolites

Margaret Antler, Vitaly Lashin, Mark Bayliss

Abstract

Metabolism considerations affect both the discovery and development timelines of drug research. In recent years, much effort has been put toward obtaining metabolism information faster. Due to its high selectivity and sensitivity, liquid chromatography - mass spectrometry (LC/MS) plays a key role in the prompt identification of metabolites. However, with LC/MS analysis, metabolism researchers need to contend with noise arising from solvents and buffers. Additional interferences from biological sample matrices (e.g. urine, plasma, liver hepatocytes) can obscure small metabolite peaks within the dataset, and visualization and extraction of these peaks from the dataset becomes difficult. Once the potential metabolite peaks in the LC/MS trace have been identified, the structure must be determined. This poster will illustrate software tools for identifying metabolites, including an algorithm for identifying unique features between two or more LC/MS datasets, automatic fragment assignment, and generic (Markush) structure representation.

Download the poster in Adobe Acrobat format (1.14 Mb PDF file).

Relevant Products: ACD/MS Manager, ACD/MS Processor, ACD/ChemFolder, ACD/MS Manager Suite

Relevant Solution: Metabolism