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Simultaneous acquisition of three NMR spectra in a single experiment for rapid resonance assignments in metabolomics

Pudakalakatti, Shivanand M and Dubey, Abhinav and Atreya, Hanudatta S (2015) Simultaneous acquisition of three NMR spectra in a single experiment for rapid resonance assignments in metabolomics. In: JOURNAL OF CHEMICAL SCIENCES, 127 (6). pp. 1091-1097.

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Official URL: http://dx.doi.org/10.1007/s12039-015-0868-0


NMR-based approach to metabolomics typically involves the collection of two-dimensional (2D) heteronuclear correlation spectra for identification and assignment of metabolites. In case of spectral overlap, a 3D spectrum becomes necessary, which is hampered by slow data acquisition for achieving sufficient resolution. We describe here a method to simultaneously acquire three spectra (one 3D and two 2D) in a single data set, which is based on a combination of different fast data acquisition techniques such as G-matrix Fourier transform (GFT) NMR spectroscopy, parallel data acquisition and non-uniform sampling. The following spectra are acquired simultaneously: (1) C-13 multiplicity edited GFT (3,2)D HSQC-TOCSY, (2) 2D H-1- H-1] TOCSY and (3) 2D C-13- H-1] HETCOR. The spectra are obtained at high resolution and provide high-dimensional spectral information for resolving ambiguities. While the GFT spectrum has been shown previously to provide good resolution, the editing of spin systems based on their CH multiplicities further resolves the ambiguities for resonance assignments. The experiment is demonstrated on a mixture of 21 metabolites commonly observed in metabolomics. The spectra were acquired at natural abundance of C-13. This is the first application of a combination of three fast NMR methods for small molecules and opens up new avenues for high-throughput approaches for NMR-based metabolomics.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Keywords: Metabolomics; Fast NMR spectroscopy; multiple NMR Receiver; chemical shift editing; non-uniform sampling
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
Depositing User: Id for Latest eprints
Date Deposited: 30 Sep 2015 07:16
Last Modified: 30 Sep 2015 07:16
URI: http://eprints.iisc.ac.in/id/eprint/52487

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