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

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number123
Pages (from-to)123
JournalMetabolomics
Volume16
Issue number12
DOIs
Publication statusPublished - Dec 2020
Externally publishedYes

Keywords

  • Compound identification
  • Dereplication
  • Metabolomics
  • NMR
  • NMRfilter

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