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Updated: Aug 6, 2026

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS)
Published on: March 14, 2013
Bridging cheminformatic metabolite prediction and tandem mass spectrometry
M Reza Anari1, Thomas A Baillie
1Department of Drug Metabolism, Merck Research LaboratoriesWP75A-203, Sumneytown Pike, West Point, PA 19486, USA. reza_anari@merck.com
Abstract:
Despite recent technological advances, the analysis of biological samples for metabolite identification purposes often requires prior knowledge of the metabolite masses to successfully acquire high quality mass spectral data in the presence of intense background and interfering matrix signals. This, in turn, necessitates prior knowledge of the metabolite structure, which in most cases can be predicted on the basis of the potential routes of metabolism of those functional groups present in the molecule. The following discussion highlights the significance of knowledge of the metabolite mass in facilitating the detection and structural elucidation of drug metabolites.
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