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多元曲线分辨方法和红外光谱用于奥克托今合成机理

张淑利1,熊贤锋2,王友兵2,王伯周2,葛忠学2,李华1*   

  1. (1.西北大学化学与材料科学学院 西安 710069；2.西安近代化学研究所 西安 710065)
  • 收稿日期:2011-07-21 修回日期:2011-09-19 出版日期:2012-06-10 发布日期:2012-06-10
  • 通讯作者: 李华，教授; Tel:029-88302635; Fax:029-88303527; E-mail:huali@nwu.edu.cn; 研究方向：化学计量学和过程分析化学
  • 基金资助:
    国家自然科学基金(21175106)资助项目

Study on Synthetic Reaction Mechanism of Octogen Using Chemometrics and Infrared Spectroscopy

ZHANG Shuli1, XIONG Xianfeng2, WANG Youbing2, WANG Bozhou2, GE Zhongxue2, LI Hua1*   

  1. (1.Institute of Chemical and Material Science,Northwest University,Xi′an 710069,China;
    2.Xi′an Modern Chemistry Research Institute,Xi′an 710065,China)
  • Received:2011-07-21 Revised:2011-09-19 Published:2012-06-10 Online:2012-06-10

PDF

1239

被引次数

3

摘要： 通过红外光谱在线监测1,5-二乙酰基-3,7-二硝基-1,3,5,7-四氮杂环辛烷（简写DADN）合成奥克托今(HMX)的反应过程，利用渐进因子分析(EFA)、多元曲线分辨交替最小二乘法(MCR-ALS)和直观推导式演进特征投影法(HELP)等化学计量学方法对反应过程获得的光谱信息进行解析，得到了各组分浓度变化曲线和对应的红外光谱，并将MCR-ALS和HELP两种方法的分析结果进行比较，得出可相互验证的一致结论，从而推测出该反应合理的反应机理。 所得结果与文献报道吻合，表明化学计量学方法结合在线红外光谱是研究奥克托今合成机理的有效手段。

关键词: 红外光谱, 渐进因子分析, 多元曲线分辨-交替最小二乘, 直观推导式演进特征投影法, 反应机理

Abstract: Online Infrared spectrum was used for monitoring the reaction process of synthesizing octogen(HMX). The concentration profiles and spectra of reactants, intermediates and product were determined by analyzing the data using chemometric methods of multivariate curve resolution-alternating least squares(MCR-ALS) and heuristic evolving latent projection(HELP), and the reasonable mechanism was induced, which were coincided with literature. The results show that it is an effective means for researching the synthesizing reaction mechanism of octogen by chemometrics and infrared spectroscopy.

Key words: Infrared spectrum, evolving factor analysis, multivariate curve resolution-alternating least squares, heuristic evolving latent projection, reaction mechanism

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