An algorithm for monoisotopic mass prediction for high-resolution mass spectra.
To install our package run
git clone git@github.com:PiotrRadzinski/envemind.git
pip install envemind --user
You can simply run prediction by use of monoisotopic_mass_prediction(masses, intensities), where masses (in daltons) and intensities are two numpy arrays. If spectrum's x-axis contains m/z, you should also provide charge of the spectrum as third parameter e.g. monoisotopic_mass_prediction(masses, intensities, 8). Remember, that the spectrum given to the function should contain single molecule (deconvoluted), and you should provide only a short range of masses where isotopic envelope appear.
import envemind as ev
spectra_dict = ev.mzMLread('data/Multinomial_600.mzML')
S = spectra_dict[0]
masses = [j[0] for j in S if j[0] > 2119 and j[0] < 2121]
intensities = [j[1] for j in S if j[0] > 2119 and j[0] < 2121]
ev.monoisotopic_mass_prediction(masses, intensities, 8)
soon