CalibrationData

class pyopenms.CalibrationData

Bases: object

Cython implementation of _CalibrationData

Documentation is available at http://www.openms.de/current_doxygen/html/classOpenMS_1_1CalibrationData.html

__init__()

Cython signature: void CalibrationData()
Cython signature: void CalibrationData(CalibrationData &)

Methods

`__init__`	Cython signature: void CalibrationData()
`clear`	Cython signature: void clear() Remove all calibration points
`empty`	Cython signature: bool empty() Returns True if there are no peaks
`getError`	Cython signature: double getError(size_t) Retrieve the error for i'th calibrant in either ppm or Th (depending on usePPM())
`getGroup`	Cython signature: int getGroup(size_t i) Retrieve the group of the i'th calibration point
`getIntensity`	Cython signature: double getIntensity(size_t) Retrieve the intensity of the i'th calibration point
`getMZ`	Cython signature: double getMZ(size_t) Retrieve the observed m/z of the i'th calibration point
`getMetaValues`	Cython signature: StringList getMetaValues()
`getNrOfGroups`	Cython signature: size_t getNrOfGroups() Number of peak groups (can be 0)
`getRT`	Cython signature: double getRT(size_t) Retrieve the observed RT of the i'th calibration point
`getRefMZ`	Cython signature: double getRefMZ(size_t) Retrieve the theoretical m/z of the i'th calibration point
`getWeight`	Cython signature: double getWeight(size_t) Retrieve the weight of the i'th calibration point
`insertCalibrationPoint`	Cython signature: void insertCalibrationPoint(double rt, double mz_obs, float intensity, double mz_ref, double weight, int group)
`median`	Cython signature: CalibrationData median(double, double) Compute the median in the given RT range for every peak group
`setUsePPM`	Cython signature: void setUsePPM(bool)
`size`	Cython signature: size_t size() Number of calibration points
`sortByRT`	Cython signature: void sortByRT() Sort calibration points by RT, to allow for valid RT chunking
`usePPM`	Cython signature: bool usePPM() Current error unit (ppm or Th)

clear(): Cython signature: void clear() Remove all calibration points

empty(): Cython signature: bool empty() Returns True if there are no peaks

getError(): Cython signature: double getError(size_t) Retrieve the error for i’th calibrant in either ppm or Th (depending on usePPM())

getGroup(): Cython signature: int getGroup(size_t i) Retrieve the group of the i’th calibration point

getIntensity(): Cython signature: double getIntensity(size_t) Retrieve the intensity of the i’th calibration point

getMZ(): Cython signature: double getMZ(size_t) Retrieve the observed m/z of the i’th calibration point

getMetaValues(): Cython signature: StringList getMetaValues()

getNrOfGroups(): Cython signature: size_t getNrOfGroups() Number of peak groups (can be 0)

getRT(): Cython signature: double getRT(size_t) Retrieve the observed RT of the i’th calibration point

getRefMZ(): Cython signature: double getRefMZ(size_t) Retrieve the theoretical m/z of the i’th calibration point

getWeight(): Cython signature: double getWeight(size_t) Retrieve the weight of the i’th calibration point

insertCalibrationPoint(): Cython signature: void insertCalibrationPoint(double rt, double mz_obs, float intensity, double mz_ref, double weight, int group)

median(): Cython signature: CalibrationData median(double, double) Compute the median in the given RT range for every peak group

setUsePPM(): Cython signature: void setUsePPM(bool)

size(): Cython signature: size_t size() Number of calibration points

sortByRT(): Cython signature: void sortByRT() Sort calibration points by RT, to allow for valid RT chunking

usePPM(): Cython signature: bool usePPM() Current error unit (ppm or Th)