A fast NMR method for resonance assignments: Application to metabolomics

Shivanand M. Pudakalakatti, Abhinav Dubey, Garima Jaipuria, U. Shubhashree, Satish Kumar Adiga, Detlef Moskau, Hanudatta S. Atreya

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

We present a new method for rapid NMR data acquisition and assignments applicable to unlabeled (12C) or 13C-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 [13C, 1H] HSQC-TOCSY, (2) 2D 1H-1H TOCSY and (3) 2D 13C-1H 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 [13C, 1H] HSQC-TOCSY provides 3D correlations in a reduced dimensionality manner facilitating high resolution and unambiguous assignments. The experiments were applied for complete 1H and 13C 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.

Original languageEnglish
Pages (from-to)165-173
Number of pages9
JournalJournal of Biomolecular NMR
Volume58
Issue number3
DOIs
Publication statusPublished - 2014

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Metabolomics
Nuclear magnetic resonance
Fourier Analysis
Metabolites
Data acquisition
Fourier transforms
Assisted Reproductive Techniques
Experiments
Spectrum Analysis
Biomolecules
Throughput
Spectroscopy
Sampling
Molecules

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Spectroscopy

Cite this

Pudakalakatti, S. M., Dubey, A., Jaipuria, G., Shubhashree, U., Adiga, S. K., Moskau, D., & Atreya, H. S. (2014). A fast NMR method for resonance assignments: Application to metabolomics. Journal of Biomolecular NMR, 58(3), 165-173. https://doi.org/10.1007/s10858-014-9814-6
Pudakalakatti, Shivanand M. ; Dubey, Abhinav ; Jaipuria, Garima ; Shubhashree, U. ; Adiga, Satish Kumar ; Moskau, Detlef ; Atreya, Hanudatta S. / A fast NMR method for resonance assignments : Application to metabolomics. In: Journal of Biomolecular NMR. 2014 ; Vol. 58, No. 3. pp. 165-173.
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Pudakalakatti, SM, Dubey, A, Jaipuria, G, Shubhashree, U, Adiga, SK, Moskau, D & Atreya, HS 2014, 'A fast NMR method for resonance assignments: Application to metabolomics', Journal of Biomolecular NMR, vol. 58, no. 3, pp. 165-173. https://doi.org/10.1007/s10858-014-9814-6

A fast NMR method for resonance assignments : Application to metabolomics. / Pudakalakatti, Shivanand M.; Dubey, Abhinav; Jaipuria, Garima; Shubhashree, U.; Adiga, Satish Kumar; Moskau, Detlef; Atreya, Hanudatta S.

In: Journal of Biomolecular NMR, Vol. 58, No. 3, 2014, p. 165-173.

Research output: Contribution to journalArticle

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AU - Pudakalakatti, Shivanand M.

AU - Dubey, Abhinav

AU - Jaipuria, Garima

AU - Shubhashree, U.

AU - Adiga, Satish Kumar

AU - Moskau, Detlef

AU - Atreya, Hanudatta S.

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