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Dénes Türei mass error calculation example with lipyd.lipid

Created by Dénes Türei last modified
mass_error.py
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from lipyd import lipid

# theoretical mass of PC(36:2) 1st isotope:
list(lipid.PC(fa_args = {'c': 18, 'u': 1}, isotope = 1))[0].add_h()

# calculate ppm:
(786.598062141544 - 786.60073213211) / 786.60073213211 * 1e6

# all PCs in certain range, with isotopes
pc_adduct_masses = dict(
	(
		(pc.name, isotope),
		pc.add_h()
	)
	for isotope in range(5)
	for pc in lipid.PC(fa_args = {'c': (15, 20), 'u': (1, 3)}, isotope = isotope, sum_only = True)
)

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