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)