基于高斯混合模型的敞开式质谱重叠峰解析方法

针对敞开式质谱重叠峰影响待测物特征峰识别的问题,提出了基于高斯混合模型的重叠峰解析方法.根据手肘法和质谱图中各参数意义有效选取模型初始参数,然后研究了该方法在重叠峰不同幅值比、分离度和噪声下的解析效果,并对敞开式质谱实测冰毒碎片离子的重叠峰进行解析.结果 表明,模拟数据的各个参数在解析后变化较小,均值和标准偏差的最大相对误差分别为0.4％和2％;实测数据在解析后可有效识别目标谱峰并使信噪比最高可提升10.2％,该方法解析效果好并且具有抗噪声干扰能力,可用于敞开式质谱重叠峰的解析.

Overlapping Peaks Analysis Method of Ambient Mass Spectrometry Based on Gaussian Mixture Model

Aiming at the problem that the overlapping peaks of ambient mass spectrometry affect the identification of the characteristic peaks of the analyte, a method for analyzing the overlapped peaks based on the Gaussian mixture model is proposed. According to the elbow method and the meaning of each parameter in the mass spectrum, the initial parameters of the model were effectively selected, and then the analytical effect of the method under different amplitude ratios, resolution and noise of overlapping peaks was studied, and analyze the overlapping peaks of methamphetamine fragment ions measured by open mass spectrometry.The results show that the various parameters of the simulated data have small changes after analysis, and the maximum relative errors of the mean and standard deviation are 0.4% and 2%; After analysis, the measured data can effectively identify the target peak and increase the signal-to-noise ratio by up to 10.2%, and this method has good analytical effect and has anti-noise interference ability which can be suitable for analysis of overlapping peaks in ambient mass spectrometry.