Eliminating Artifacts in Electrospray Deconvolution with a SoftMax Function

Abstract

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. [Figure not available: see fulltext.]