A fast NMR method for resonance assignments: application to metabolomics

Pudakalakatti, Shivanand M and Dubey, Abhinav and Jaipuria, Garima and Shubhashree, U and Adiga, Satish Kumar and Moskau, Detlef and Atreya, Hanudatta S (2014) A fast NMR method for resonance assignments: application to metabolomics. In: JOURNAL OF BIOMOLECULAR NMR, 58 (3). pp. 165-173.

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Abstract

We present a new method for rapid NMR data acquisition and assignments applicable to unlabeled (C-12) or C-13-labeled biomolecules/organic molecules in general and metabolomics in particular. The method involves the acquisition of three two dimensional (2D) NMR spectra simultaneously using a dual receiver system. The three spectra, namely: (1) G-matrix Fourier transform (GFT) (3,2)D C-13, H-1] HSQC-TOCSY, (2) 2D H-1-H-1 TOCSY and (3) 2D C-13-H-1 HETCOR are acquired in a single experiment and provide mutually complementary information to completely assign individual metabolites in a mixture. The GFT (3,2)D C-13, H-1] HSQC-TOCSY provides 3D correlations in a reduced dimensionality manner facilitating high resolution and unambiguous assignments. The experiments were applied for complete H-1 and C-13 assignments of a mixture of 21 unlabeled metabolites corresponding to a medium used in assisted reproductive technology. Taken together, the experiments provide time gain of order of magnitudes compared to the conventional data acquisition methods and can be combined with other fast NMR techniques such as non-uniform sampling and covariance spectroscopy. This provides new avenues for using multiple receivers and projection NMR techniques for high-throughput approaches in metabolomics.

Item Type:	Journal Article
Publication:	JOURNAL OF BIOMOLECULAR NMR
Publisher:	SPRINGER
Additional Information:	Copyright for this article belongs to the SPRINGER, NETHERLANDS
Keywords:	GFT NMR; Multiple receivers; Metabolomics; 2D HSQC-TOCSY; Assisted reproductive technology
Department/Centre:	Division of Chemical Sciences > NMR Research Centre (Formerly Sophisticated Instruments Facility) Division of Chemical Sciences > Solid State & Structural Chemistry Unit Division of Physical & Mathematical Sciences > Mathematics
Date Deposited:	21 May 2014 06:49
Last Modified:	21 May 2014 06:49
URI:	http://eprints.iisc.ac.in/id/eprint/48913

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