Method of researching reaction mechanism by utilizing MCR-ALS (Multivariate Curve Resolution-Alternating Least Squares) combined with infrared online spectrum

Abstract

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.

Description

technical field [0001] The invention relates to a method for studying reaction mechanism by using MCR-ALS combined with infrared online spectrum, and belongs to the technical field of spectrum analysis. Background technique [0002] In recent years, with the rapid industrialization of my country's chemical industry, people have invested a lot of manpower and material resources to study the reaction mechanism so as to develop new production processes and new ways and methods of quality control, and then achieve new product development and reduce costs. The purpose of reducing environmental pollution. [0003] The current research on the reaction mechanism mainly uses methods such as density functional calculation, isotope tracking, intermediate capture agent and online measurement. [0004] The vast majority of chemical reactions are parallel or serial reactions, so there should be an optimal reaction time, sometimes the optimal reaction time is very short, it is difficult to...

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Problems solved by technology

[0005] However, in the actual reaction system, due to the diversity and instability of the reaction conditions, the baseline in the measurement process will be inconsistent. The most widely used in-line analysis technology, attenuated total reflection infrared (ATR-IR), silver halide fiber optic probe, in Heat will also be released during use, which will interfere with the measurement results; not only that, the complex reaction system often gathers multiple intermediates with similar structures in a form different from the offline measurement state to convolve the data, making it difficult to analyze and observe

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