May 26 - 30, 2001. Montreal, Canada, CSC Conference & Exhibition

From Spectrum to Structure: Software Strategies for Identifying Metabolites by Mass Spectrometry

Antony Williams, Vitaly Lashin, Ilya Troitskiy,
Michel Hachey

Abstract

In pharmaceutical development, LC/MS-based techniques are commonly applied to identify drug metabolites. While instrumental resolution, cost, and data acquisition speed have all improved, performing chromatography with mass spectrometric analysis on metabolite samples leads to noisy results. Specifically, physiological mediums such as bile lead to inherently noisy data. The elucidation of metabolite chemical structures in a facile manner is therefore a major challenge. Conversion of spectroscopic data to their associated chemical structures can be facilitated using appropriate software tools. An integrated software solution exists which allows for noise reduction of LC-MS data, visualization of spectrum-to-structure assignment, autofragmentation, spectral assignment and the creation of databases of metabolites for future references. This presentation will focus on a software approach to move from a noisy metabolite MS spectrum to the metabolite chemical structure.