Adduct

Class for adduct calculations.

class dget.adduct.Adduct(base: Formula, adduct: str)

Class used to create a molmass.Formula from a base molmass.Formula and an adduct string. This string should be in the format [nM+nX-nY]n+ where M is the base molecule and X, Y are gains / losses. Some valid examples are:

[M]+
[M-H]-
[M+Na]+
[2M-H]-
[M+2H]+
[M+K-2H]-

adduct: adduct string in the form [nM+nX-nY]n+

base: formula of the base molecule, represented by M in adduct

num_base: number of base molecules in adduct

formula: formula of the adduct

__init__(base: Formula, adduct: str)

Initialisation function.

Parameters:

base – formula of the base molecule, represented by M in adduct
adduct – adduct string in the form [nM+nX-nY]n+

property composition: Composition: The composition of the adduct.

static is_valid_adduct(adduct: str) → bool

Test to see if adduct string is valid.

Tests string against Adduct.regex and makes sure any +/- adducts match Adduct.regex_split.

Parameters:: adduct – adduct string in the form [nM+nX-nY]n+
Returns:: True if valid

mz_range(min_fraction: float = 0.0) → Tuple[float, float]: Return the spectrum mz range.

property spectrum: Spectrum: The spectrum of the adduct.