改性B炸药主要组分的近红外光谱检测方法
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摘要
采用近红外光谱技术,研究了改性B炸药近红外光谱快速组分检测方法。采用偏最小二乘法(PLS)建立了主要组分梯恩梯(TNT)和黑索今(RDX)的定量模型。所建模型的交互验证决定系数(R~2)分别为0.961、0.9415,内部交互验证的均方根误差(RMSECV)分别为0.478%、0.501%,外部验证的均方根误差(RMSEP)分别为0.555%、0.521%,表明所建定量模型具有较高的准确度和精密度。用近红外法的测定值与标准分析法的参考值进行t检验的计算结果为t_(RDX)=1.03,t_(TNT)=0.72,均小于临界值t_9=2.26(α_9=0.05),这表明,近红外光谱法与标准分析法无显著性差异。
A rapid component detection method of modified Composition B was studied by near infrared spectrum technology.The quantitative models of main components TNT and RDX were established by partial least squares( PLS) method. Results show that the coefficients of determination of cross-validation(R~2)of established models are 0.961 1, 0.941 5, respectively. The root mean square errors of cross-validation( RMSECV) are 0.478%, 0.501 %, respectively, and the root mean square errors of prediction(RMSEP) of external-validation are 555%, 521 %, respectively, showing that the established quantitative model has high accuracy and precision. The calculated results of t-test performed by determined values of near infrared method and reference values of the standard analysis method are t_(RDX)=1.03,t_(TNT)=0.72,respectively. Their t values are smaller than the critical value t_9=2.26(α_9=0.05), revealing that there is no significant difference between the near infrared spectroscopy and the standard analysis method.
A rapid component detection method of modified Composition B was studied by near infrared spectrum technology.The quantitative models of main components TNT and RDX were established by partial least squares( PLS) method. Results show that the coefficients of determination of cross-validation(R~2)of established models are 0.961 1, 0.941 5, respectively. The root mean square errors of cross-validation( RMSECV) are 0.478%, 0.501 %, respectively, and the root mean square errors of prediction(RMSEP) of external-validation are 555%, 521 %, respectively, showing that the established quantitative model has high accuracy and precision. The calculated results of t-test performed by determined values of near infrared method and reference values of the standard analysis method are t_(RDX)=1.03,t_(TNT)=0.72,respectively. Their t values are smaller than the critical value t_9=2.26(α_9=0.05), revealing that there is no significant difference between the near infrared spectroscopy and the standard analysis method.
引文
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[4]褚小立,陆婉珍.近五年我国近红外光谱分析技术研究与应用进展[J].光谱学与光谱分析,2014,34(10):2595-2999.CHU Xiao‐li,LU Wan‐zhen. Rsearch and application progressof near infrared spectroscopy analytical technology in China inthe past five years[J]. Spectroscopy and Spectral Analysis,2014,34(10):2595-2599.
[5]温晓燕,苏鹏飞,刘红妮,等.近红外漫反射光谱法测定硝化棉含氮量的数值模拟及实验研究[J].火炸药学报,2014,37(6):87-90.WEN xiao‐yan,SU peng‐fei,LIU Hong‐ni,et al. Numericalsimulation and experimental study on the content in nitrocellu‐lose by near infrared diffuse reflectance spectroscopy[J]. Chi?nese Journal of Explosives&Propellants, 2014, 37(6):87-90.
[6]邹权,邓国栋,郭效德,等.近红外在线检测硝胺推进剂主要固体组分含量[J].固体火箭技术,2008,31(5):62-65.SU Peng‐fei,ZHANG gao,WEN xiao‐yan,et al. Real‐time de‐tection of the main solid components concentration inRDX‐CMDB with NIR spectral analysis[J]. Journal of SolidRocket Technology,2012,35(6):838-841.
[7] JIN Ye,WU Zeng,LIU Xue‐son. Near infrared spectroscopy incombination with chemometrics as a process analytical tech‐nology tool for on‐line quantitative monitoring of alcohol pre‐cipitation[J]. Joural of Pharmaceutial and Biomedical Analy?sis,2013,77(5):32-39.
[8] GJB8094-2013.改性B炸药规范[S].中华人民共和国国家军用标准.GJB8094-2013. Specification for modified composition B[S].National Military Standards of the People's Republic of China.
[9]严衍禄,赵龙莲,韩东海,等.近红外光谱分析基础与应用[M].北京:中国轻工业出版社,2005:125.YAN Yan‐lu,ZHAO Long‐lan,HAN Dong‐hai,et al. The ba‐sis and application of near infrared spectroscopy[M]. Beijing:Chinese Light Industry Press,2005:125.
[10]翁诗莆.傅里叶变换红外光谱分析[M].北京:化学工业出版社,2009:232-259.WENG Shi‐pu. Analysis of Fu Liye transform infrared spectros‐copy[M]. Beijing:Chemical Industry Press,2009:232-259.
[11]王镇浦,周国华,罗国安.偏最小二乘法及其在分析化学中的应用[J].分析化学,1989,17(7):662-669.WANG Zhen‐pu,ZHOU Guo‐hua,LUO Guo‐an. Partial leastsquares method and its application in analytical chemistry[J].Aanalytical Chemistry,1989,17(7):662-669.