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

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.

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Source
http://dx.doi.org/10.1007/s11306-020-01748-1DOI Listing

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