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Examples in action

Exemple 1: Spectra alignment performed on a ppm window

This example is based on 1H NMR spectra from leaves of grapevine (D2O Solvent, NOESY Pulse sequence, pH 6, NMR 500MHz)

Exemple 2: A complete processing performed on a ppm window

Here is a subset of NMR spectra (Brain of Mice, D2O Solvent, NOESY Pulse sequence, pH 4, NMR 600MHz) within a ppm range

Example coming from MetaToul Platform: Cabaton, N. et al (2013).Effects of low doses of bisphenol A on the metabolome of perinatally exposed CD-1 mice. Environmental Health Perspectives, 121 (5), 586-593. DOI : 10.1289/ehp.1205588

For more details, see W4M - NMR Mus musculus dataset

Before applying the several processing steps

After treatments

Among the performed treatments:

there was an overall correction of the base line, then several local corrections to eliminate the effect of the presence of proteins within the analytical samples;
thereafter, a realignment was carried out on the two areas between 6.98 and 7.08 ppm;
finally a bucketing called "intelligent binning" was performed

Exemple 3: Another complete processing performed on a ppm window

Here is a subset of NMR spectra (48 1H-NMR spectra of Tomato pericarp extracts, D2O Solvent, single Pulse sequence, pH 6, NMR 500MHz) within a ppm range. To download the complete dataset, see "A full data set as example".