Statistical search space reduction and two-dimensional data display approaches for UPLC-MS in biomarker discovery and pathway analysis |
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Authors: | Crockford Derek J Lindon John C Cloarec Olivier Plumb Robert S Bruce Stephen J Zirah Severine Rainville Paul Stumpf Chris L Johnson Kelly Holmes Elaine Nicholson Jeremy K |
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Affiliation: | Biological Chemistry, Division of Biomedical Sciences, Sir Alexander Fleming Building, Imperial College, London, SW7 2AZ, UK. d.crockford@imperial.ac.uk |
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Abstract: | A new analytical strategy for biomarker recovery from directly coupled ultra-performance liquid chromatography time-of-flight mass spectrometry (UPLC Tof MS) data on biofluids is presented and exemplified using a study on hydrazine-induced liver toxicity. A key step in the strategy involves a novel procedure for reducing the spectroscopic search space by differential analysis of cohorts of normal and pathological samples using an orthogonal projection to latent structures discriminant analysis (O-PLS-DA). This efficiently sorts principal discriminators of toxicity from the background of thousands of metabolic features commonly observed in data sets generated by UPLC-MS analysis of biological fluids and is thus a powerful tool for biomarker discovery. |
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