液体物质X射线衍射物相分析研究

Study on phase analysis of X-ray diffraction of liquid substances

围绕短程有序类物质的检测需求,开展了液体物质X射线衍射物相分析方法研究。提出了针对液体衍射谱的多变量判断分析模型,模型引入线性判断分析算法扩大了衍射谱特征的类间间距,提高了物相定性判断的准确性。搭建X射线衍射实验系统,实测了多种液体的X射线衍射谱,研究了物质种类对衍射谱峰位、强度的影响。建立了实测谱的数据库,利用物相分析模型实现了对液体物质的准确分类识别。研究为短程有序类物质的定性物相分析提供了一种有效的方法,可以用于液体物质的检测,实现对物质种类的精确判断。

Focusing on the testing requirements of short-range ordered substances,the research on the phase analysis method of X-ray diffraction spectrum of liquid substance has been carried out.A phase analysis model of multivariate discriminant analysis for the liquid diffraction spectrum was proposed.The model introduces the linear discriminant analysis algorithm to expand the inter-class spacing of the diffraction spectrum characteristics and improve the accuracy of the phase qualitative judgment.An experimental system for X-ray diffraction was built,the X-ray diffraction spectra of a variety of liquids were measured,and the influence of substance types on the peak position and intensity of the diffraction spectrum was studied.Based on the measured data,the database was established to realize the accurate classification and identification of liquid substances.The research provides an effective method for the qualitative phase analysis of short-range ordered substances,which can be used for the detection of liquid substances and realize accurate judgment of the types of substances.