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

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.

Description

The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.

Keywords

NMR, Compound identification, Metabolomics, Dereplication, NMRfilter

Citation

Kuhn, S., Colreavy-Donnelly, S., de Andrade Silva Quaresma, L.E., de Andrade Silva Quaresma, E., Moreira Borges, R. (2020) Applying NMR compound identification using NMRfilter to match predicted to experimental data. Metabolomics 16, 123.

Rights

Research Institute

Cyber Technology Institute (CTI)