Metabonomics analytical methods

Quantitative analytical methods have been developed to identify metabolites in pathways or classes of compounds. This collective directed approach has been called metabolite profiling or metabolomics. Semiquantitative, NMR-based metabolic fingerprinting has also been applied to high abundance metabolites and has been termed metabonomics [188], Peaks detected in NMR spectra carry information regarding the structure of the metabolites,... 

It is well understood that the majority of variation in metabonomic experiments comes from the biological rather than analytical variation [83], Nevertheless, it is critical that the reproducibility of an analytical method is acceptable and that... 

The current focus on early prediction of ADMET properties, as well as the analysis of HTS data, has led to a revival and extension of the use of QSAR technology in the pharmaceutical industry. Other applications can be found in metabonomics, the application of chemometrics to analytical spectral data to predict disease or the effect of compounds on metabolism. Many methods originally known in economics and artihcial intelligence research are now also being used in QSAR/QSPR. 

Wong, M.C. et al., An approach towards method development for untargeted urinary metabolite profiling in metabonomic research using UPLC/QToF MS, J. Chromatogr. B Analyt. Technol. Biomed. Life Sci., 871(2), 341, 2008. 

As described in more detail in Section 13.3.2, the main analytical techniques that are employed for metabonomic studies are based on nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS). The latter technique requires a preseparation of the metabolic components using either gas chromatography (GC) after chemical derivatization or liquid chromatography (LC), with the newer method of ultra-high-pressure LC (UPLC) being used increasingly. The use of capillary electrophoresis (CE) coupled to MS has also shown promise. Other more specialized techniques such as Fourier transform infrared spectroscopy and arrayed electrochemical detection have been used in some cases. 

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