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

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.