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Structure Elucidation - Clustering of Compounds

The samples of the five compounds and the control group could be clustered by PCA and PLS-DA. Besides of clustering due to the presence of drug metabolites, the clustering of group 2 and group 3 was of particular interest. The clustering is marked by a blue circle in the scores plot of a PLS-DA shown below. The corresponding loadings plot identified a signal at 3.2 ppm as responsible, which was significantly increased for these samples. It was obvious that this signal does not belong to a drug metabolite, as the drug metabolites showed several signals with totally different shifts.

Scores plot of a PLS-DA (group 2 and group 3 versus other samples) for the post-dosed samples of the ranking study. The samples of group 2 and group 3 could be seperated from the other samples.


Corresponding loadings plot of the PLS-DA. The signal at 3.2 ppm could be identified as being significantly increased for the samples of group 2 and group 3.



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