Using multivariate curve resolution and infrared spectroscopy for researching the synthesizing reaction mechanism of 1,5-methylene-3,7-dintrio-1,3,5,7-tetraazacyclooctane

Infrared spectroscopy is used to on-line monitor the reaction process of synthesizing dinitropentamethylenetetramine (DPT) from nitrate amide, formaldehyde and ammonia in the catalysis of strong acid. The concentration profiles and spectra of reactants, intermediates and products are determined by analyzing the IR data using chemometric methods [principal component analysis (PCA); evolving factor analysis (EFA); multivariate curve resolution-alternating least squares (MCR-ALS); heuristic evolving latent projection (HELP)], and the reasonable mechanism is induced by the same conclusion obtained from comparing MCR-ALS with HELP. The results show that the concentration variation and IR spectra of the components during the reaction process can be obtained effectively and efficiently with the aid of chemometric resolution and provide significant guidance to the study of the reaction mechanism.