基于特征峰匹配的TOF-MS重叠谱峰分离方法
发布时间：2018-10-13 07:35
【摘要】：针对飞行时间质谱仪(TOF-MS)定量分析过程中存在的同质峰干扰问题,提出了一种谱峰分离的处理方法。首先,根据"TOF-MS质量数相近的谱峰,其形态也相似"的特点,通过高斯曲线与质谱数据的相关运算寻找单峰位置,再按照幅度的"择高弃低"原则选择个体单峰,对其进行叠加和归一化处理得到特征峰。然后,由特征峰构建功率谱密度函数,按照最小原则确定重叠峰位置及幅度,从而达到谱峰分离的目的。最后,将本文方法分别与Gaussin匹配法和Lorentzian匹配法进行了仿真比较,当处理对称峰(对称系数δ=0.2)时,这3种方法的效果基本一致,但当处理非对称峰(δ=1.6)时,本文方法的效果明显优于后两者。应用实例结果表明,采用本文方法对实测29 Si和28 Si 1 H重叠谱峰进行分离,可使分离度由0.371提升至0.519,提高39.9%,且能保持谱峰原始形态信息。
[Abstract]:In order to solve the problem of the interference of homogeneous peaks in the quantitative analysis of time-of-flight mass spectrometer (TOF-MS), a method of peak separation is proposed. First of all, according to the characteristic of "spectral peak with similar mass number of TOF-MS, its shape is similar", the position of single peak is found through the correlation operation between Gao Si curve and mass spectrum data, and then the individual single peak is selected according to the principle of "selecting height and abandoning low". The characteristic peaks are obtained by superposition and normalization. Then, the power spectral density function is constructed from the characteristic peaks, and the position and amplitude of the overlapped peaks are determined according to the minimum principle, so as to achieve the purpose of separating the spectral peaks. Finally, the simulation results of the three methods are compared with Gaussin matching method and Lorentzian matching method, respectively. When the symmetric peak (未 = 0.2) is treated, the effect of the three methods is basically the same, but when the asymmetric peak (未 = 1.6) is treated, The effect of this method is better than that of the latter two. The experimental results show that the separation of the overlapped peaks of 29 Si and 28 Si 1H measured by this method can increase the separation degree from 0.371 to 0.519, increase 39.9%, and maintain the original morphological information of the spectral peaks.
【作者单位】： 吉林大学仪器科学与电气工程学院;中国地质科学院地质研究所北京离子探针中心;
【基金】：国家重大科学仪器设备开发专项项目(2011YQ050069;2011YQ05006906)
【分类号】：O657.63
[Abstract]:In order to solve the problem of the interference of homogeneous peaks in the quantitative analysis of time-of-flight mass spectrometer (TOF-MS), a method of peak separation is proposed. First of all, according to the characteristic of "spectral peak with similar mass number of TOF-MS, its shape is similar", the position of single peak is found through the correlation operation between Gao Si curve and mass spectrum data, and then the individual single peak is selected according to the principle of "selecting height and abandoning low". The characteristic peaks are obtained by superposition and normalization. Then, the power spectral density function is constructed from the characteristic peaks, and the position and amplitude of the overlapped peaks are determined according to the minimum principle, so as to achieve the purpose of separating the spectral peaks. Finally, the simulation results of the three methods are compared with Gaussin matching method and Lorentzian matching method, respectively. When the symmetric peak (未 = 0.2) is treated, the effect of the three methods is basically the same, but when the asymmetric peak (未 = 1.6) is treated, The effect of this method is better than that of the latter two. The experimental results show that the separation of the overlapped peaks of 29 Si and 28 Si 1H measured by this method can increase the separation degree from 0.371 to 0.519, increase 39.9%, and maintain the original morphological information of the spectral peaks.
【作者单位】： 吉林大学仪器科学与电气工程学院;中国地质科学院地质研究所北京离子探针中心;
【基金】：国家重大科学仪器设备开发专项项目(2011YQ050069;2011YQ05006906)
【分类号】：O657.63
【参考文献】
相关期刊论文 前1条
1 李宝强;李翠萍;黄启斌;张众W，
本文编号：2267794
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