An approach towards method development for untargeted urinary metabolite profiling in metabonomic research using UPLC/QToF MS

Wong, Max, Lee, Warren, Wong, Jayme, Frost, Gary and Lodge, John (2008) An approach towards method development for untargeted urinary metabolite profiling in metabonomic research using UPLC/QToF MS. Journal of Chromatography B, 871 (2). pp. 341-348. ISSN 1570-0232

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Abstract

The application of LC–MS for untargeted urinary metabolite profiling in metabonomic research has gained much interest in recent years. However, the effects of varying sample pre-treatments and LC conditions on generic metabolite profiling have not been studied. We aimed to evaluate the effects of varying experimental conditions on data acquisition in untargeted urinary metabolite profiling using UPLC/QToF MS. In-house QC sample clustering was used to monitor the performance of the analytical platform. In terms of sample pre-treatment, results showed that untreated filtered urine yielded the highest number of features but dilution with methanol provided a more homogenous urinary metabolic profile with less variation in number of features and feature intensities. An increased cycle time with a lower flow rate (400 μl/min vs 600 μl/min) also resulted in a higher number of features with less variability. The step elution gradient yielded the highest number of features and the best chromatographic resolution among three different elution gradients tested. The maximum retention time and mass shift were only 0.03 min and 0.0015 Da respectively over 600 injections. The analytical platform also showed excellent robustness as evident by tight QC sample clustering. To conclude, we have investigated LC conditions by studying variability and repeatability of LC–MS data for untargeted urinary metabolite profiling.

Item Type:	Article
Uncontrolled Keywords:	urine, metabonomics, UPLC/QToF MS, untargeted profiling, quality control
Subjects:	B400 Nutrition C900 Others in Biological Sciences
Department:	Faculties > Health and Life Sciences > Applied Sciences
Depositing User:	Ay Okpokam
Date Deposited:	19 Dec 2011 12:07
Last Modified:	12 Oct 2019 17:31
URI:	http://nrl.northumbria.ac.uk/id/eprint/4272

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