The invention discloses a method of researching a
reaction mechanism by utilizing MCR-ALS (Multivariate Curve Resolution-
Alternating Least Squares) combined with an
infrared online spectrum. The method comprises the steps of: inserting an
infrared optical fiber probe in a reactor to collecting
infrared spectrum data online, and performing
wavelet transform denoising and baseline correction on the collected infrared spectrum data; then comparing subspaces obtained by separating different ingredient numbers through using two algorithms of main ingredient analysis and simplification self-mode; finally determining the ingredient numbers in a
system to finish pretreatment; performing evolving
factor analysis on obtained pretreatment data to obtain relative concentration discreet values of the ingredients in the
system, substituting the relative concentration discreet values in an MCR-ALS program to perform alternating least-squares iteration for 200 times to obtain a
concentration curve graph and a pure ingredient infrared spectrum of the ingredients of the finally optimized
system, deducing the structure of each substance by combining an analyzed infrared
spectrogram of each substance, and deducing the
reaction mechanism by combining the
concentration curve graph. According to the method, no additional intermediate capture agent is needed, thereby saving reagents; the online measurement mode guarantees accurate data and prevents information from being lagged; and only infrared online data are necessary, so that the measurement mode is simple, and various reactions can be measured.