The raw data files were converted to mzXML file format, using MSConvertGUI (64-bit, Pro-teoWizard ). Feature lists were generated with the self adjusting feature detection (SAFD) algorithm, using the following settings: 10 000 maximum number of iterations, a minimum intensity of 500, resolution of 20 000, 0.02 m/z minimum window size in the mass domain, 0.75 minimum regression coefficient, a maximum signal increment of 5, a signal to noise ratio of 2, and a minimum and maximum peak width in the time domain of 3 and 200 s, respectively. These feature lists were used for the performance evaluation of the classification model on real samples.