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

• # Fulltext

https://www.ias.ac.in/article/fulltext/jcsc/127/06/1091-1097

• # Keywords

Metabolomics; Fast NMR spectroscopy; multiple NMR Receiver; chemical shift editing; non-uniform sampling.

• # Abstract

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) $^{13}$C multiplicity edited GFT (3,2)D HSQC-TOCSY, (2) 2D [$^1$H-$^1$H] TOCSY and (3) 2D [$^{13}$C-$^1$H] 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 $^{13}$C. 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.

• # Author Affiliations

1. NMR Research Centre, Indian Institute of Science, Bangalore 560 012, India
2. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India
3. IISc Mathematics Initiative, Indian Institute of Science, Bangalore 560 012, India

• # Journal of Chemical Sciences

Volume 134, 2022
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019

Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.