XRD结合化学计量学方法测定HMX晶型纯度研究  

Study on the Determination of HMX Crystal Purity by XRD and Chemometrics

作　　者：王明[1] 潘清[1] 李晓宇[1] 陈智群[1] 栾洁玉[1] 高朗华[1] WANG Ming;PAN Qing;LI Xiao-yu;CHEN Zhi-qun;LUAN Jie-yu;GAO Lang-hua(Xi’an Modern Chemistry Research Institute,Xi’an,710065)

机构地区：[1]西安近代化学研究所,陕西西安710065

出　　处：《火工品》2022年第1期68-71,共4页Initiators & Pyrotechnics

摘　　要：为了快速检测HMX的晶型纯度,采用X射线粉末衍射(XRD)技术结合化学计量学偏最小二乘法,建立了HMX晶型纯度定量计算模型及晶型纯度检测方法,并讨论了建模样品的设计及模型的优化过程。结果表明:模型交互验证相关系数(R^(2))为0.9753,交互验证均方根误差(RMSECV)为0.916%,外部验证均方根误差(RMSEP)为0.552%,该模型具有较高的预测精度和准确度。研究表明该方法可用于HMX产品的晶型纯度测定。In order to quickly detect the crystal purity of HMX,the quantitative calculation model and detection method of crystal purity of HMX were established by X-ray powder diffraction(XRD)combined with stoichiometric partial least square(PLS)method.The design of the modeling sample and the optimization process of the model were discussed.The results show that the correlation coefficient(R^(2))of cross validation is 0.9753,the root mean square error(RMSECV)of cross validation is 0.916%,and the root mean square error(RMSEP)of external verification is 0.552%,which indicate the model has high prediction accuracy and accuracy.The study show this method can be used to determine the crystal purity of HMX products.

关 键 词：HMX XRD 化学计量学 晶型纯度 分析化学 

分 类 号：TQ564[化学工程—炸药化工]