SparseCodePicking: feature extraction in mass spectrometry using sparse coding algorithms

Alexandrov, Theodore, Steinhorst, Klaus, Keszoecze, Oliver, Schiffler, Stefan

arXiv.org Machine Learning 

Mass spectrometry (MS) is an important technique for chemical profiling which calculates for a sample a high dimensional histogram-like spectrum. A crucial step of MS data processing is the peak picking which selects peaks containing information about molecules with high concentrations which are of interest in an MS investigation. We present a new procedure of the peak picking based on a sparse coding algorithm. Given a set of spectra of different classes, i.e. with different positions and heights of the peaks, this procedure can extract peaks by means of unsupervised learning. Instead of an $l_1$-regularization penalty term used in the original sparse coding algorithm we propose using an elastic-net penalty term for better regularization. The evaluation is done by means of simulation. We show that for a large region of parameters the proposed peak picking method based on the sparse coding features outperforms a mean spectrum-based method. Moreover, we demonstrate the procedure applying it to two real-life datasets.

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