本文選題：二維相關(guān)光譜 + 近紅外光譜　； 參考：《光譜學(xué)與光譜分析》2016年S1期

【摘要】：以單基發(fā)射藥為研究對(duì)象,制備了二苯胺(DPA)含量范圍為0.8%~6%的40個(gè)發(fā)射藥樣品,獲得其在不同二苯胺含量下的動(dòng)態(tài)近紅外光譜,并以二苯胺為外擾,采用二維相關(guān)光譜技術(shù)對(duì)吸收峰進(jìn)行準(zhǔn)確歸屬,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)。以二維相關(guān)譜提取的特征波段和間隔偏最小二乘(iPLS)及反向間隔偏最小二乘(BiPLS)篩選的特征波段分別建立二苯胺偏最小二乘模型,模型的相關(guān)系數(shù)Rc和Rp均大于0.98,均方根誤差RMSEC、RMSECV和RMSEP均較小,說(shuō)明二維相關(guān)光譜技術(shù)提取的特征波段建立的二苯胺定量模型與iPLS和BiPLS模型的預(yù)測(cè)性能均較優(yōu),這提高了建模波段選擇的化學(xué)解釋性。該技術(shù)為快速分析含能材料提供了一種途徑。
[Abstract]:A total of 40 propellants with diphenylamine (DPA) content ranging from 0.8% to 6% were prepared, and their dynamic near infrared spectra were obtained under different diphenylamine contents, and diphenylamine was used as an external disturbance. The absorption peak of diphenylamine was accurately assigned by two-dimensional correlation spectroscopy. The characteristic bands of diphenylamine were extracted in the characteristic band of 4575U ~ (496) ~ (5 330) ~ (5 835) ~ 6 050 ~ (6 650) and 6 735 ~ (7) 080 cm ~ (-1) ~ (-1) of diphenylamine. The biphenylamine partial least squares model was established by using the characteristic bands extracted from the two-dimensional correlation spectra and the characteristic bands screened by the interval partial least squares (PLS) and the reverse interval partial least squares (BiPLS), respectively. The correlation coefficients R _ c and R _ p of the model are both greater than 0.98, and the root mean square error of RMSECV and RMSEP are both small, which indicates that the quantitative model of diphenylamine and the model of iPLS and BiPLS obtained by two-dimensional correlation spectrum technique have better prediction performance. This improves the chemical interpretation of the modeling band selection. This technique provides a way for rapid analysis of energetic materials.
【作者單位】： 南京理工大學(xué)國(guó)家特種超細(xì)粉體工程技術(shù)研究中心;
【分類號(hào)】：O657.3;TQ560.72

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