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.