Nuclear magnetic resonance metabonomic profiling using tO2PLS |
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| Authors: | Gemma M. Kirwan Timothy Hancock Kathryn Hassell Julie O. Niere Dayanthi Nugegoda Susumu Goto Michael J. Adams |
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| Affiliation: | 1. Department of Chemistry, School of Applied Sciences, RMIT University, City Campus, Vic 3001, Australia;2. Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho Uji, Kyoto, Japan;3. Biotechnology and Environmental Biology, School of Applied Sciences, RMIT University, PO Box 71, Bundoora, Vic 3083, Australia |
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| Abstract: | Blood plasma collected from adult fish (black bream, Sparidae) exposed to a dose of 5 mg kg−1 17β-estradiol underwent metabonomic profiling using nuclear magnetic resonance (NMR). An extension of the orthogonal 2 projection to latent structure (O2PLS) analysis, tO2PLS, was proposed and utilized to classify changes between the control and experimental metabolic profiles. As a bidirectional modeling tool, O2PLS examines the (variable) commonality between two different data blocks, and extracts the joint correlations as well as the unique variations present within each data block. tO2PLS is a proposed matrix transposition of O2PLS to allow for commonality between experiments (spectral profiles) to be observed, rather than between sample variables. tO2PLS analysis highlighted two potential biomarkers, trimethylamine-N-oxide (TMAO) and choline, that distinguish between control and 17β-estradiol exposed fish. This study presents an alternative way of examining spectroscopic (metabolite) data, providing a method for the visual assessment of similarities and differences between control and experimental spectral features in large data sets. |
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| Keywords: | Environmental metabolomics O2PLS Nuclear magnetic resonance OPLS-DA Black bream Estrogen |
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