Applying NMR compound identification using NMRfilter to match predicted to experimental data

Stefan Kuhn; Simon Colreavy-Donnelly; Lucas Eliseu de Andrade Silva Quaresma; Ezequiel de Andrade Silva Quaresma; Ricardo Moreira Borges

doi:10.1007/s11306-020-01748-1

Applying NMR compound identification using NMRfilter to match predicted to experimental data

Metabolomics. 2020 Nov 21;16(12):123. doi: 10.1007/s11306-020-01748-1.

Authors

Stefan Kuhn¹, Simon Colreavy-Donnelly¹, Lucas Eliseu de Andrade Silva Quaresma², Ezequiel de Andrade Silva Quaresma², Ricardo Moreira Borges³

Affiliations

¹ School of Computer Science and Informatics, De Montfort University, The Gateway, Leicester, LE1 9BH, UK.
² Walter Mors Institute of Research on Natural Products, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil.
³ Walter Mors Institute of Research on Natural Products, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil. ricardo_mborges@ufrj.br.

PMID: 33222074
DOI: 10.1007/s11306-020-01748-1

Abstract

Introduction: Metabolomics is the approach of choice to guide the understanding of biological systems and its molecular intricacies, but compound identification is yet a bottleneck to be overcome.

Objective: To assay the use of NMRfilter for confidence compound identification based on chemical shift predictions for different datasets.

Results: We found comparable results using the lead tool COLMAR and NMRfilter. Then, we successfully assayed the use of HMBC to add confidence to the identified compounds.

Conclusions: NMRfilter is currently under development to become a stand-alone interactive software for high-confidence NMR compound identification and this communication gathers part of its application capabilities.

Keywords: Compound identification; Dereplication; Metabolomics; NMR; NMRfilter.

MeSH terms

Drug Discovery* / methods
Magnetic Resonance Spectroscopy* / methods
Metabolomics* / methods