emzed.chemistry.isotope_generator module

emzed.chemistry.isotope_generator.compute_centroids(mf, explained_abundance, *, abundances=None)[source]

computes table with theoretial ms peaks of molecular formula.

Usage examples:

` compute_centroids("C6S2", 0.995) compute_centroids("C6S2", 0.995, abundances=dict(C={12: 0.5, 13: 0.5})) `

Parameters:

  • mf – molecular sum formula.

  • explained_abundance – stopping criterium, value is between 0 and 1.

  • abundances – override natural abundances.

Returns:

table with columns id, mf, m0, abundance.

emzed.chemistry.isotope_generator.measured_centroids(mf, R, explained_abundance, *, abundances=None)[source]

computes table with theoretial measured ms peaks of molecular formula.

Usage examples:

` measured_centroids("C6S2", 200_000, 0.995) measured_centroids("C6S2", 200_000, 0.995, abundances=dict(C={12: 0.5, 13: 0.5})) `

Parameters:

  • mf – molecular sum formula.

  • R – resolution defined as as zz / FWHM

  • explained_abundance – stopping criterium, value is between 0 and 1.

  • abundances – override natural abundances.

Returns:

table with columns id, R, mf, m0, abundance.

emzed.chemistry.isotope_generator.plot_profile(mf, R, explained_abundance, *, path=None, abundances=None)[source]

plots theoretial ms peaks of molecular formula.

Usage examples:

` plot_profile("C6S2", 200_000, 0.995) plot_profile("C6S2", 200_000, 0.995, path="profile.png") plot_profile("C6S2", 200_000, 0.995, abundances=dict(C={12: 0.5, 13: 0.5})) `

Parameters:

  • mf – molecular sum formula.

  • R – resolution defined as as zz / FWHM

  • explained_abundance – stopping criterium, value is between 0 and 1.

  • path – path to save plot to. If not provided a plot window will pop up.

  • abundances – override natural abundances.