Characterization of the similarity of chemical compounds using electrospray ionization mass spectrometry and multivariate exploratory techniques.

摘要

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.