speaq 2.0: A complete workflow for high-throughput 1D NMR spectra processing and quantification
Fig 4
Raw spectral alignment methods and peak based grouping methods perform equally.
When the peak shifts between samples (caused by pH differences etc.) are less than the distance between adjacent peaks, all methods perform as expected. The raw spectra based methods (CluPA from the speaq v1.0—1.2.3 and icoshift) mitigate the differences in peak shifts and the peak based method groups the peaks accordingly.