CalibrationData#

class pyopenms.CalibrationData#

Bases: object

Cython implementation of _CalibrationData

Original C++ documentation is available here

__init__()#

Overload:

__init__(self) → None

Overload:

__init__(self, in_0: CalibrationData) → None

Methods

`__init__`	Overload:
`clear`(self)	Remove all calibration points
`empty`(self)	Returns True if there are no peaks
`getError`(self, in_0)	Retrieve the error for i'th calibrant in either ppm or Th (depending on usePPM())
`getGroup`(self, i)	Retrieve the group of the i'th calibration point
`getIntensity`(self, in_0)	Retrieve the intensity of the i'th calibration point
`getMZ`(self, in_0)	Retrieve the observed m/z of the i'th calibration point
`getMetaValues`	__static_CalibrationData_getMetaValues() -> List[bytes]
`getNrOfGroups`(self)	Number of peak groups (can be 0)
`getRT`(self, in_0)	Retrieve the observed RT of the i'th calibration point
`getRefMZ`(self, in_0)	Retrieve the theoretical m/z of the i'th calibration point
`getWeight`(self, in_0)	Retrieve the weight of the i'th calibration point
`insertCalibrationPoint`(self, rt, mz_obs, ...)
`median`(self, in_0, in_1)	Compute the median in the given RT range for every peak group
`setUsePPM`(self, in_0)
`size`(self)	Number of calibration points
`sortByRT`(self)	Sort calibration points by RT, to allow for valid RT chunking
`usePPM`(self)	Current error unit (ppm or Th)

clear(self) → None#: Remove all calibration points

empty(self) → bool#: Returns True if there are no peaks

getError(self, in_0: int) → float#: Retrieve the error for i’th calibrant in either ppm or Th (depending on usePPM())

getGroup(self, i: int) → int#: Retrieve the group of the i’th calibration point

getIntensity(self, in_0: int) → float#: Retrieve the intensity of the i’th calibration point

getMZ(self, in_0: int) → float#: Retrieve the observed m/z of the i’th calibration point

getMetaValues()#: __static_CalibrationData_getMetaValues() -> List[bytes]

getNrOfGroups(self) → int#: Number of peak groups (can be 0)

getRT(self, in_0: int) → float#: Retrieve the observed RT of the i’th calibration point

getRefMZ(self, in_0: int) → float#: Retrieve the theoretical m/z of the i’th calibration point

getWeight(self, in_0: int) → float#: Retrieve the weight of the i’th calibration point

insertCalibrationPoint(self, rt: float, mz_obs: float, intensity: float, mz_ref: float, weight: float, group: int) → None#

median(self, in_0: float, in_1: float) → CalibrationData#: Compute the median in the given RT range for every peak group

setUsePPM(self, in_0: bool) → None#

size(self) → int#: Number of calibration points

sortByRT(self) → None#: Sort calibration points by RT, to allow for valid RT chunking

usePPM(self) → bool#: Current error unit (ppm or Th)