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Updated: Oct 1, 2026

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
Published on: January 20, 2022
Characterization of the similarity of chemical compounds using electrospray ionization mass spectrometry and
V Schoonjans1, N Taylor, B D Hudson
1ChemoAC, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium.
Abstract:
The applicability and usefulness of electrospray mass spectrometry to the analysis of a small data set of 52 synthetic substances to probe their molecular similarity/diversity has been demonstrated. The first stage was the reduction of the data by Principal Component Analysis (PCA), to visualize the structure of the data. Sequential Projection Pursuit (SPP) was applied to detect outlying objects. Hierarchical cluster analysis was employed to produce a dendrogram, using group-average linkage clustering. Finally, the cluster results of spectral data were compared with that of structural fingerprints and an expert's classification by using the similarity measure of Wallace.
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