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Review
. 2023 Jun;34(4):385-392.
doi: 10.1002/pca.3229. Epub 2023 May 2.

NMR as a tool for compound identification in mixtures

Ricardo Moreira Borges  1 , Gabriela de Assis Ferreira  1 , Mariana Martins Campos  1 , Andrew Magno Teixeira  1 , Fernanda das Neves Costa  1 , Fernanda Oliveira das Chagas  1 , Maxwell Colonna  2
Affiliations
Review

NMR as a tool for compound identification in mixtures

Ricardo Moreira Borges et al. Phytochem Anal. 2023 Jun.

Abstract

Introduction: Natural products and metabolomics are intrinsically linked through efforts to analyze complex mixtures for compound annotation. Although most studies that aim for compound identification in mixtures use MS as the main analysis technique, NMR has complementary advances that are worth exploring for enhanced structural confidence.

Objective: This review aimed to showcase a portfolio of the main tools available for compound identification using NMR.

Materials and methods: COLMAR, SMART-NMR, MADByTE, and NMRfilter are presented using examples collected from real samples from the perspective of a natural product chemist. Data are also made available through Zenodo so that readers can test each case presented here.

Conclusion: The acquisition of 1 H NMR, HSQC, TOCSY, HSQC-TOCSY, and HMBC data for all samples and fractions from a natural products study is strongly suggested. The same is valid for MS analysis to create a bridged analysis between both techniques in a complementary manner. The use of NOAH supersequences has also been suggested and demonstrated to save NMR time.

Keywords: 2D NMR; NMR; compound annotation; dereplication.

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References

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