摘要
以单基发射药为研究对象,制备了二苯胺(DPA)含量范围为0.8%~6%的40个发射药样品,获得其在不同二苯胺含量下的动态近红外光谱,并以二苯胺为外扰,采用二维相关光谱技术对吸收峰进行准确归属,提取了二苯胺的特征波段(4 575~4 960,5 330~5 835,6 050~6 650和6 735~7 080cm-1)。以二维相关谱提取的特征波段和间隔偏最小二乘(iPLS)及反向间隔偏最小二乘(BiPLS)筛选的特征波段分别建立二苯胺偏最小二乘模型,模型的相关系数Rc和Rp均大于0.98,均方根误差RMSEC、RMSECV和RMSEP均较小,说明二维相关光谱技术提取的特征波段建立的二苯胺定量模型与iPLS和BiPLS模型的预测性能均较优,这提高了建模波段选择的化学解释性。该技术为快速分析含能材料提供了一种途径。
In this study,40single-base propellants with different contents of DPA(0.8%~6%)were prepared and their NIR spectra were collected.Under the perturbation of DPA content,the two-dimensional correlation spectra were calculated and the absorption peaks in slice spectra were accurately assigned.According to spectral analysis,4 575~4 960,5 330~5 835,6 050~6 650,and 6 735~7 080cm-1 were identified as characteristic bands of DPA.Then,PLS models based on the characteristic bands were extracted by two-dimensional correlation spectroscopy.iPLS and BiPLS algorithms were constructed and the correlation coefficients(Rcand Rp)were all greater than 0.99,while the root mean square errors(RMSEC,RMSECV and RMSEP)were less than that of full-spectrum model.The results showed these local models had better prediction ability and characteristic bands which were extracted by two-dimensional correlation spectroscopy assisted in chemical interpretation of PLS model.The method could provide an alternative to rapidly analyze the energetic materials.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2016年第S1期33-34,共2页
Spectroscopy and Spectral Analysis
关键词
二维相关光谱
近红外光谱
二苯胺
单基发射药
Two-dimensional correlation spectroscopy
NIR
DPA
Single-base propellant
