Raman spectroscopy coupled with principal component analysis to quantitatively analyze four crystallographic phases...

The polymorphic quantitative analysis of explosives is very important for national defense and security inspection. However, conventional analytical methods are inaccurate and time-consuming because of the complexity of the polymorphic explosive samples. In this paper, we established a new method of polymorphic quantitative determination in a simple, sensitive, and accurate way. High quality spectra of the four phases of the explosive CL-20 were obtained using a compact Raman spectrometer, and QM calculations were performed to confirm the tentative assignment of the most predominant Raman peaks. Principal component analysis (PCA) of the data was performed to understand the factors affecting the spectral variation across the entire Raman region of the four phases of CL-20 and to calculate the characteristic Raman shift region. In addition, different characteristic peaks were selected according to the PCA and QM calculation results, and a new method for the quantitative determination of polymorphic impurities in ε-CL-20 was also set up. The detection level for the polymorphic impurities was determined to be below 1%, and the standard deviation was less than ±0.5%. This new method is of significant importance for the quality control of synthesis and production not only in explosives, but also in pharmaceuticals, agrochemicals, and optics industries.