基于相似系统理论的红外光谱谱图比对方法

Inter-comparison Method of Infrared Spectrum Based on Similar Systems Theory

通过计算提问谱和数据库中标准谱图的相似度,以查出与提问谱相同或相近的谱图,有助于确定未知物的结构与性质。基于相似系统理论,以红外谱图的峰强、峰位、峰面积为相似元设计比对算法,通过实验得到相似元中不同特征值对计算谱图相似性存在一定的影响,然后采用层次分析法得到相似度计算中不同特征值的权重系数,最后提出一种改进的比对算法,并以峰数弹性作为相似性测度的评价指标。实验结果表明改进后的算法更加准确地反映提问谱与数据库中谱图的相对差异,验证了提出算法的合理性。

It is helpful to determine the structure and properties of the unknown by calculating the similarity of question spectrum and the standard spectrum in the database to find the same or similar spectrum. In this paper, the infrared spectrum inter-comparison search method is designed based on similar systems theory with similar elements composed of the peak position, the peak, the peak area. Experiments show that different eigenvalues exist different influences for similarity. And then the weight Coefficients of the different eigenvalues in the similarity calculation are got with analytic hierarchy process. Finally an improved inter-comparison algorithm is presented, which considers the elasticity of peak number as similarity measure index. The experimental results show that the improved algorithm can more accurately reflect the relative differences between question spectrum and the standard spectrum in the database, which verifies the reasonableness of the proposed algorithm.