MapAlignmentAlgorithmKD#
- class pyopenms.MapAlignmentAlgorithmKD#
Bases:
object
Cython implementation of _MapAlignmentAlgorithmKD
Original C++ documentation is available here
An efficient reference-free feature map alignment algorithm for unlabeled data
This algorithm uses a kd-tree to efficiently compute conflict-free connected components (CCC) in a compatibility graph on feature data. This graph is comprised of nodes corresponding to features and edges connecting features f and f’ iff both are within each other’s tolerance windows (wrt. RT and m/z difference). CCCs are those CCs that do not contain multiple features from the same input map, and whose features all have the same charge state
All CCCs above a user-specified minimum size are considered true sets of corresponding features and based on these, LOWESS transformations are computed for each input map such that the average deviation from the mean retention time within all CCCs is minimized
- __init__()#
Overload:
- __init__(self, num_maps: int, param: Param) None
Overload:
- __init__(self, in_0: MapAlignmentAlgorithmKD) None
Methods
Overload:
addRTFitData
(self, kd_data)Compute data points needed for RT transformation in the current kd_data, add to fit_data_
fitLOWESS
(self)Fit LOWESS to fit_data_, store final models in transformations_
transform
(self, kd_data)Transform RTs for kd_data
- addRTFitData(self, kd_data: KDTreeFeatureMaps) None #
Compute data points needed for RT transformation in the current kd_data, add to fit_data_
- transform(self, kd_data: KDTreeFeatureMaps) None #
Transform RTs for kd_data