Development of near-infrared spectroscopy calibration model and monitoring software: For monitoring hexamethylenetetramine concentration in hexamethylenetetramine–acetic acid solution

Abstract

In recent years, near-infrared spectroscopy has been increasingly used in chemical engineering processes. However, accurately and in real-time monitoring concentrations remains highly challenging. This study presents a method for accurately monitoring the hexamethylenetetramine concentration in hexamethylenetetramine-acetic acid solution by integrating near-infrared spectroscopy with software techniques. Compared to the methods of zero mean standardization (Z-score), standard normal variate (SNV), first derivative (D1), second derivative (D2), and vector normalization (VN), the Savitzky-Golay first derivative (SGFD) method effectively addresses issues related to baseline drift, noise, and other interferences. This results in clearer identification of characteristic absorption peaks of different components and a significant improvement in the accuracy of the analysis. The study combined the uninformative variable elimination (UVE), differential evolution (DE), and moth flame optimization (MFO) algorithms to optimize a feature wavenumber selection method, which reduced the number of variables by 78.74 %, and the values of root mean square error of calibration set (RMSEC) and root mean square error of prediction (RMSEP) by 18.86 % and 30.38 %, respectively. Additionally, the analytical method was integrated with real-time monitoring software, enabling the monitoring of hexamethylenetetramine concentration. This integration supports the improvement of the quality and safety of the manufacturing process. The results demonstrate the potential application of near-infrared spectroscopy in real-time monitoring and automated control of chemical processes in the chemical industry.