Near infrared spectroscopy as an alternative method for rapid determination of the solidification point of 2,4,6-trinitrotoluene in production

Abstract

The solidification point is a key quality parameter for 2,4,6-trinitrotoluene (TNT). The traditional solidification point measurement method of TNT is complicated, dangerous, not environmentally friendly and time-consuming. Near infrared spectroscopy (NIR) analysis technology has been applied successfully in the chemical, petroleum, food, and agriculture sectors owing to its characteristics of fast analysis, no damage to the sample and online application. The purpose of this study was to study near infrared spectroscopy combined with chemometric methods to develop a fast and accurate quantitative analysis method for the solidification point of TNT. The model constructed using PLS regression was successful in predicting the solidification point of TNT ( $R_{\text{Ca}}^2$  = 0.999, RMSECV = 0.19, RPD_Ca = 33.5, ${\text{RMSEP}}_{\text{Va}}$  = 0.19, ${\text{r}}_{\text{Va}}^2$  = 0.999). Principal component analysis shows that the model could identify samples from different reactors. The results clearly demonstrate that the solidification point can be measured in a short time by NIR spectroscopy without any pretreatment for the sample and skilled laboratory personnel.