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

Metabolomics : Official Journal of the Metabolomic Society
Stefan KuhnRicardo Moreira Borges

Abstract

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

References

May 23, 2019·Faraday Discussions·Stefan KuhnRicardo Moreira Borges
Aug 5, 2019·Journal of Magnetic Resonance·David S Wishart
Aug 29, 2019·ACS Omega·Stefan Kuhn, Sean R Johnson

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Citations

May 13, 2021·Metabolomics : Official Journal of the Metabolomic Society·Biswapriya B Misra
Sep 5, 2021·Magnetic Resonance in Chemistry : MRC·Stefan KuhnRicardo Moreira Borges

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Methods Mentioned

BETA
NMR

Software Mentioned

COLMAR
NMRfiler
NMRfilter
HOSE

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