Simple Classification Algorithm (SIMCA) Studies on Mass Spectra of the Mixture
混合物质谱的简单分类算法

Classification of mass spectra of toxic compounds is based on the numerical features derived from spectral data. Computer calculations on these data provide various parameters, which are used to determine the corresponding compounds belonging to a certain class of toxic compounds. SIMCA studies on spectral data from mass spectra were used with SIMCA principal components modeling of the autocorrelation transformed mass spectra. The significant number of principal components was determined by cross validation. With this technique, correct retes for the four classes were obtained with GC/MS from training, and calibration data for the 119 toxic compounds targeted in ambient air is 76. 5%.