Combining spectroscopic data (MS, IR): exploratory chemometric analysis for characterising similarity/diversity of chemical structures.
Combined infrared--mass spectra (IR--MS) have been used to examine a small data set of synthetic substances in order to elucidate whether a combination of spectral descriptors yield better classification and similarity predictions than their corresponding individual spectral descriptors. To eliminate differences in variation, a logarithmic transformation or log double-centering pretreatment was necessary. Principal component analysis (PCA) was applied to observe clusters of similar compounds. Hierarchical upgma-cluster analysis was also used for data classification.
Schoonjans
V
V
ChemoAc, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium.
Massart
D L
DL
D013058:Mass Spectrometry / Q000379:methods*; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000145:classification; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*
D004364:Pharmaceutical Preparations