Multidimensional NMR spectra provide a wealth of information about molecular identity, structure, and dynamics of both biomacromolecules and complex metabolic mixtures. Unfortunately, the collection of the raw data for standard Fourier processing can be rather time-consuming, thereby limiting their use for high-throughput screening applications. A strategy is presented, termed Absolute Minimal Sampling (AMS), for the reconstruction of multidimensional NMR spectra from a minimal time-domain data set that is non-uniformly sampled along the indirect time-domain(s). The method will be demonstrated for 3D NMR spectra of isotopically labeled proteins and 2D NMR TOCSY spectra of unlabeled metabolic mixtures encountered in metabolomics. New tools will also be presented for the analysis of the resulting spectra in terms of “smart” peak-picking and subsequent graph-theoretical analysis (maximal cliques) to extract entire spin systems, quantification, and molecular identification by database query. The methods will be demonstrated for protein resonance assignments, protein dynamics, and the analysis of complex biological fluids encountered in metabolomics.

Advanced methods for rapid multidimensional NMR spectroscopy with applications to proteins and metabolomics

2019 Spring National Meeting

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