NMR-based metabolomic methods and applications

¹H NMR spectroscopy is a technique that can measure the biochemical composition of samples and provide “metabolic fingerprint.” The content difference of thousands of metabolites can be monitored, and the dynamic biochemical profile characteristics of metabolites can be observed by comparing the NMR spectra of different samples. Such a metabolomics (metabonomics or metabolic fingerprinting) method has been successfully applied in drug toxicology (Nicholson et al. 2002), clinical chemistry (Bamforth et al. 1999), the environmental study (Griffin et al. 2000; Bundy et al. 2001), plant metabolism (Aranibar et al. 2001; Bailey et al. 2003), natural products metabolism (Bailey et al. 2002), and many other fields. It is also used in creating a variety of mathematical models and predicting the relationships between structure and activity, structure and metabolism (Ghauri et al. 1992; Kessler 1997; Hammond and Kubo 1999; Bailey 2000). These applications have confirmed that metabolomics is a reliable and high-throughput method that can directly analyze complex samples such as plant medicine without requiring complicated separation process and study the entire chemical composition of the samples with a high degree of accuracy and consistency. This chapter will describe applications of metabolomics with examples in plant metabolic composition affected by environmental and processing factors and in predicting efficacy and toxicity of drugs.