Eliminating Artifacts in Electrospray Deconvolution with a SoftMax Function
Eliminating Artifacts in Electrospray Deconvolution with a SoftMax Function
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DOI：
10.1007/s13361-019-02286-4
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发表时间：
2019-10-01
影响因子：
3.2
通讯作者：
Marty, Michael T.
中科院分区：
文献类型：
--
作者：
Marty, Michael T.
UniDEC提供了一种快速而可靠的方法，可以将电喷雾质谱图分解成相应的质量和电荷分量。但是，UniDec算法可能会产生伪影，具体取决于数据的质量和复杂性。这里，SoftMax函数被应用于每个数据点的电荷状态分布，这将算法推向将每个数据点分配给一个主要电荷状态。如图所示，对于几个日益复杂的数据集，SoftMax功能显著减少了去卷积伪影，即使对于具有重叠电荷状态的数据也是如此。
UniDec provides a rapid and robust approach to deconvolving electrospray mass spectra into their corresponding mass and charge components. However, the UniDec algorithm can produce artifacts depending on the quality and complexity of the data. Here, a SoftMax function is applied to the charge state distribution of each data point, which pushes the algorithm towards assigning each data point to one primary charge state. As shown for several data sets of increasing complexity, the SoftMax function significantly reduces deconvolution artifacts, even for data with overlapping charge states.