calcM | R Documentation |
Calculate the molecular mass for a given mass to charge ratio, adduct, isotope and transformation.
calcM( mz, adduct = "[M+H]1+", isotope = NA, transformation = NA, adduct_rules_table = adduct_rules(), isotope_rules_table = isotope_rules(), transformation_rules_table = transformation_rules() )
mz |
mass to charge ratio |
adduct |
adduct to apply |
isotope |
isotope to apply |
transformation |
transformation to apply |
adduct_rules_table |
tibble containing available adduct formation rules. Defaults to |
isotope_rules_table |
tibble containing available isotopic rules. Defaults to |
transformation_rules_table |
tibble containing available transformation rules. Defaults to |
calcM( mz = 118.08626, adduct = '[M+H]1+', isotope = '13C', transformation = 'M - [O] + [NH2]')
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