Development of a peak extraction method using the high-resolution matrix-assisted laser desorption/ionization time-of-flight mass spectrometry and machine learning techniques: Analysis of peak shapes.

A machine-learning method for peak extraction from high-resolution MALDI-TOFMS was developed. Single-component peaks of the mass spectrum were distinguished from noise peaks by their peak shapes. Combining with KMD analysis facilitated the identification of minor polymer series in complex mass spectra.