FeatureFinderMetaboIdentCompound#

class pyopenms.FeatureFinderMetaboIdentCompound#

Bases: object

Represents one target compound in the assay library for FeatureFinderAlgorithmMetaboIdent.

Constructor:

FeatureFinderMetaboIdentCompound(name, formula, mass, charges, rts, rt_ranges,
                                 iso_distrib, ion_mobilities=[], adduct="")

Arguments:

name           Unique target name.
formula        Sum formula (e.g. 'C6H12O6'); may be empty if mass > 0.
mass           Neutral mass; <= 0 means "derive from formula".
charges        Charge states (list[int]); each non-zero entry yields one transition.
rts            Expected retention times in seconds (list[float], one entry per target).
rt_ranges      RT tolerance per RT; one value is broadcast, [] uses the algorithm default.
iso_distrib    Pre-computed isotope intensities; [] or [0] computes them from the formula.
ion_mobilities Optional ion-mobility values; one value or one per RT, [] disables IM filtering.
adduct         Optional adduct string (e.g. '[M+H]+', '[M+Na]+', '[M-H]-'); empty infers
               [M+H]+/[M-H]- from charge polarity.

For a pandas-based interface see FeatureFinderAlgorithmMetaboIdent.compounds_from_df().

__init__(name: str, formula: str, mass: float, charges: collections.abc.Sequence[int], rts: collections.abc.Sequence[float], rt_ranges: collections.abc.Sequence[float], iso_distrib: collections.abc.Sequence[float], ion_mobilities: collections.abc.Sequence[float] = [], adduct: str = '') → None#

Methods

`__init__`(name, formula, mass, charges, rts, ...)
`getAdduct`()	Returns the adduct string (e.g. 'M+H;1+', 'M+Na;1+', 'M-H;1-').
`getCharges`()	Returns the charge states
`getFormula`()	Returns the molecular formula
`getIonMobilities`()	Returns the expected ion mobility values
`getIsotopeDistribution`()	Returns the isotope distribution
`getMass`()	Returns the neutral mass
`getName`()	Returns the compound name
`getRTRanges`()	Returns the RT ranges
`getRTs`()	Returns the expected retention times

getAdduct() → str#: Returns the adduct string (e.g. ‘M+H;1+’, ‘M+Na;1+’, ‘M-H;1-‘)

getCharges() → list[int]#: Returns the charge states

getFormula() → str#: Returns the molecular formula

getIonMobilities() → list[float]#: Returns the expected ion mobility values

getIsotopeDistribution() → list[float]#: Returns the isotope distribution

getMass() → float#: Returns the neutral mass

getName() → str#: Returns the compound name

getRTRanges() → list[float]#: Returns the RT ranges

getRTs() → list[float]#: Returns the expected retention times