This paper will describe the basic theoretical principles that should be considered to develop NMR into a standard quantitative method. These approaches, however, are not mutually exclusive and will likely converge in the future. There are two general approaches to the use of NMR for profiling studies: an untargeted approach, which uses chemometric analysis and a targeted approach, which aims to quantify known compounds in the extract. Although MS is gaining popularity in metabolomics, NMR enjoys a number of key advantages because it is nondestructive, unbiased, quantitative, does not require separation or derivatization, and is amenable to compounds that are difficult to analyze by gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass spectrometry (LC-MS).
Nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) are the principal methods of metabolomics, the branch of ‘-omics’ that deals with small molecules.
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