speaq 2.0: A complete workflow for high-throughput 1D NMR spectra processing and quantification
Fig 6
Performance comparison with ROC and P-R curves on a simulated dataset.
Binning raw unaligned spectra results in the worst performance. The two alignment tools (CluPA and icoshift) show an increase in performance compared to no alignment but are still hampered by the binning step. The new speaq 2.0 workflow has the highest performance on the ROC and P-R curve.