基于PBX炸药波谱结构解析的化学计量学方法研究

项目名称： 基于PBX炸药波谱结构解析的化学计量学方法研究

项目编号： No.U1230121

项目类型： 联合基金项目

立项/批准年度： 2013

项目学科： 物理学II

项目作者： 蒲雪梅

作者单位： 四川大学

项目金额： 55万元

中文摘要： PBX炸药的定性定量准确测定在国防及安检领域有着极其重要的作用，但其波谱测定中谱峰重叠的复杂性使得解析过程变得困难和繁琐，限制了分析结果的准确性，而化学计量学方法能够通过数学分离的方式解析复杂波谱。因此本项目拟结合化学计量学方法对PBX炸药波谱解析进行系统研究。首先使用Java分布式技术方案构建PBX炸药波谱数据库，以实现对数据的安全存储、检索、处理和管理。基于所建立的波谱数据库，使用模式识别和多元校正方法去构建PBX波谱数据与炸药类别、组分性质含量(包括不同温度、时间等条件下)及未知物质结构间的关系模型，并对方法进行优化和改进，构建适合于PBX炸药体系的化学计量学模型，以实现对PBX炸药多组分同时快速的定性定量测定、动力学变化的辅助解析及结构预测。并把构建的定性定量预测模型与PBX炸药数据库进行结合，最终建立PBX炸药的计算机辅助分析专家系统，并推广到其它炸药体系。

中文关键词： PBX炸药；化学计量学方法；数据库；定性识别；定量测量

英文摘要： It is important for national defense and security inspection to conduct qualitative and quantitative analysis of polymer bonded explosives (PBX) accurately. However, the complex nature of peak overlap in spectra measurement makes the analytical procedure difficult and trivial, and restricts the accuracy of the analytical results. The application of chemometrics achieves great success in complex spectra analysis by means of mathematical separation. Therefore, our project will systematically analyze the PBX spectra based on the chemometrics algorithms. Firstly, by using Java distributed technology, we construct the PBX spectra database for the data organization, retrieval, calculation and management. Then, based on the PBX spectra database, we develop the mathematical models with pattern recognition and multivariate calibration algorithms for investigating the correlation between the spectra data and the PBX categories, component’s contents under different conditions (temperature, storage time, etc.), and unknown chemical structures. After optimization and modification, we expect these chemometrics models to perform well in PBX analysis system and achieve the goals of fast qualitative and quantitative analysis of multicomponent PBX, auxiliary analysis of the changes in chemical dynamics, and reliable structure pre

英文关键词： PBX explosives；chemometrics；databank；qualitative-identification；quantitative-determination