吉林大学学报(工学版) ›› 2017, Vol. 47 ›› Issue (1): 301-307.doi: 10.13229/j.cnki.jdxbgxb201701044

• 论文 • 上一篇    下一篇

基于特征峰匹配的TOF-MS重叠谱峰分离方法

包泽民1, 刘光达1, 龙涛2, 邱春玲1, 田地1, 刘敦一2   

  1. 1.吉林大学 仪器科学与电气工程学院,长春 130061;
    2.中国地质科学院地质研究所 北京离子探针中心,北京 100037
  • 收稿日期:2015-12-23 出版日期:2017-01-20 发布日期:2017-01-20
  • 通讯作者: 龙涛(1984-),男,副研究员.研究方向:质谱仪器研制与应用.E-mail:longtao@bjshrimp.cn
  • 作者简介:包泽民(1985-),男,博士研究生.研究方向:分析仪器研制.E-mail:baozm12@mails.jlu.edu.cn
  • 基金资助:
    国家重大科学仪器设备开发专项项目(2011YQ050069,2011YQ05006906).

TOF-MS overlapped peak separation approach based on characteristic peak matching

BAO Ze-min1, LIU Guang-da1, LONG Tao2, QIU Chun-ling1, TIAN Di1, LIU Dun-yi2   

  1. 1.College of Instrumentation & Electrical Engineering, Jilin University,Changchun 130061,China;;
    2.Beijing SHRIMP Center, Institute of Geology, Chinese Academy of Geological Sciences, Beijing 100037, China
  • Received:2015-12-23 Online:2017-01-20 Published:2017-01-20

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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29Si和28Si1H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。

关键词: 信息处理技术, 飞行时间质谱仪, 特征峰匹配, 谱峰分离

Abstract: In order to solve the mutual interference problem among homogeneous peaks in Time-of-flight and Mass Spectrometry (TOF-MS) quantitative analysis, a spectral peak separation method was presented. First, according to the technical characteristics that those spectral peaks with close mass number have close shape, the peak positions were determined by the correlation algorithm between Gaussian curve and the original mass spectrum. Then, the individual single peaks were selected by the principle of “high amplitudes kept and low amplitudes left”. The characteristic peak was obtained by stacking and normalization of the single peaks. The power spectral density function was constructed by the characteristic peak, and positions and amplitudes of the overlapped peak were determined in accordance with the minimum principle, thus achieving the overlapped peak separation. The result obtained by the above characteristic peak matching method was compared with the results of Gaussian matching method and Lorentzian matching method respectively. When dealing with symmetric peaks with δ= 0.2, these results are basically consistent. However, when dealing with asymmetric peaks with δ= 1.6, the effect of characteristic peak matching method is much better than the other two methods. Experimental results show that the presented method can be used to separate the 29Si and 28Si1H overlapped peak, the separation resolution is improved from 0.371 to 0.519, while the original shape information of the peeks is maintained.

Key words: information processing, time-of-flight mass spectrometry(TOF-MS), characteristic peak, peak separation

中图分类号: 

  • TH843
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