Quality control of trimethylolpropane synthesis by intelligent retrieval of near-infrared spectra

作者：Bo Tian, Sanke Yang, Hongdong Quan, Qing Wu, Hongyan Li, Tian Xie, Wen‐Min Wang, Guilin Ye, Wanjun Zhang, Jun Jiang · 发表于：Scientia Sinica Chimica · 年份：2022 · DOI：10.1360/ssc-2022-0195 · 研究领域：Spectroscopy and Chemometric Analyses、Water Quality Monitoring and Analysis、Analytical Chemistry and Chromatography

We developed an intelligent inversion method of near-infrared spectroscopy to establish a quantitative analysis model of the product and its by-products in the production process of trimethylolpropane (TMP), to realize the rapid detection of its product and its by-product content, to quantitatively monitor the process synthesis of TMP, and to build an online monitoring system of the TMP synthesis process. Firstly, gas chromatography was used to determine the content of the product and its by-products during the synthesis of TMP, and then the NIR spectra of a large number of samples were collected, and finally, the partial least squares regression (PLS) method of TQ Analyst software was invoked to establish four intelligent prediction models for the product TMP, the by-products bis-trimethylolpropane, 2-ethyl-2-hexenal and 2-ethylacrolein. The results showed that the corrected root mean square errors (RMSE(C) of the four quantitative analytical models developed for TMP, bis-trimethylolpropane, 2-ethyl-2-hexenal and 2-ethylacrylaldehyde were 0.744, 0.300, 1.50 and 1.28, respectively, and the correlation coefficients ( R ) were 0.9868, 0.9840, 0.9945 and 0.9113, respectively. The root mean square errors of prediction (RMSEP) were 1.29, 0.588, 1.44, and 1.18, respectively, and the R were 0.9797, 0.9209, 0.9960, and 0.9323. It was finally confirmed that the developed NIR intelligent inversion model of the products and their by-products in the synthesis process of TMP has good pr...