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Abstract

This disclosure provides new multidimensional-NMR approaches that are useful in the analysis of mixtures with high complexity at natural ¹³C abundance, including ones encountered in metabolomics. Common to all three approaches is the concept of the extraction of 1D consensus spectral traces or 2D consensus planes followed by clustering, which significantly improves the capability to identify mixture components affected by strong spectral overlap. The methods are demonstrated for covariance ¹H-¹H TOCSY and ¹³C-¹H HSQC-TOCSY spectra and triple-rank correlation spectra constructed from pairs of ¹³C-¹H HSQC and ¹³C-¹H HSQC-TOCSY spectra. All methods are demonstrated for a metabolite model mixture and then applied to an extract from E. coli cell lysate. This disclosure also provides a homonuclear ¹³C 2D NMR approach, namely CT-TOCSY, which is applied to a non-fractionated uniformly ¹³C-enriched lysate of E. coli cells to determine de novo the carbon backbone topologies that constitute their “topolome”.

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First Claim