Ml. Mavrovouniotis et al., CLASSIFICATION OF PYROLYSIS MASS-SPECTRA OF BIOLOGICAL-MATERIALS USING CONVEX CONES, Journal of chemometrics, 8(5), 1994, pp. 305-331
This work addresses the classification of high-dimensional time-depend
ent pyrolysis mass spectra of biological samples. The aim was the dete
ction and classification of biological agents, and the developed appro
ach resembles mixture analysis. The data were projected on to a low-di
mensional subspace using singular value decomposition. Then a convex c
one was formed on this subspace, showing as its corners physically mea
ningful components of the sample. This technique enabled separation of
a biological material signal largely independent of the absolute amou
nt of sample. The detection of the presence of any biological material
could be accomplished based on the convex cone alone, without other r
eference to the mass spectra. Automated clustering of samples was succ
essfully carried out using a minimal spanning tree.