CLASSIFICATION OF MASS-SPECTRA - A COMPARISON OF YES/NO CLASSIFICATION METHODS FOR THE RECOGNITION OF SIMPLE STRUCTURAL-PROPERTIES

Mass spectral classifiers for 54 structural properties have been developed using a library of 90000 spectra and applying four complementary classification methods (k-nearest neighbor, linear discriminant analysis, SIMCA, and a neural network). Neural networks yielded best results; however, only a few structural properties could be classified with a sufficiently high predictive ability. The main difficulties to be solved for future work are the construction of a library with high-quality spectra, and the definition of structural properties that are actually reflected in low resolution mass spectra.