Gaussian mixture decomposition in the analysis of MALDI‐TOF spectra

The article presents a method of protein matrix‐assisted laser desorption and ionization‐time of flight (TOF) spectra analysis. The method performs peaks detection. Spectra are analysed with Gaussian mixture decomposition. The results obtained are used for peaks identification purposes. The concept of the method is that a single peak is represented by one Gaussian distribution. The expectation‐maximization algorithm and maximum likelihood rule are used for spectra processing. The analysis can be done for a set of spectra with use of the mean spectrum, or it may be performed for a single spectrum at a time. The number of mixture‐model components is estimated by the Bayesian information criterion. Before the main analysis, a few pre‐processing steps need to be done. Spectra should be subjected to calibration, normalization, denoising, baseline correction, etc. The aim of the work is to identify peptides in the analysed sample on the basis of the parameters of the mixture model and to find differences between spectra in the analysed set.