IDFreeMassErrorEstimator

class pyopenms.IDFreeMassErrorEstimator

Bases: object

Identification-free precursor and fragment mass-precision estimator

__init__() → None

__init__(parameters: pyopenms.IDFreeMassErrorEstimator.Parameters) → None

Methods

__init__()
compute(experiment)
consumeSpectrum(spectrum)
getParameters()
getPrecursorPrecisionPPM()
getResult()
reset()
setParameters(parameters)

class Diagnostics

Bases: object

property excluded_fragment_profile_or_unknown: int

property excluded_fragment_unknown: int

property excluded_low_fragment_peaks: int

property excluded_missing_precursor: int

property excluded_profile_peak_pick_failure: int

property fragment_centroid_spectra: int

property fragment_eligible_ms2: int

property fragment_high_intensity_fallback_used: bool

property fragment_high_intensity_mixture_converged: bool

property fragment_high_intensity_pairs: int

property fragment_high_intensity_signal_fraction: float

property fragment_high_intensity_signal_pairs: int

property fragment_high_intensity_threshold: float

property fragment_low_res_pairs: int

property fragment_mixture_converged: bool

property fragment_mixture_iterations: int

property fragment_mixture_mean_ppm: float

property fragment_mixture_pairs: int

property fragment_mixture_reference_mz: float

property fragment_mixture_rejected_zero_quantization: bool

property fragment_mixture_signal_fraction: float

property fragment_mixture_signal_pairs: int

property fragment_paired_spectra: int

property fragment_pairs: int

property fragment_profile_centroids: int

property fragment_profile_spectra: int

property fragment_very_low_res_pairs: int

property fragment_zero_delta_fraction: float

property fragment_zero_delta_pairs: int

property precursor_clusters_used: int

property precursor_eligible_ms2: int

property precursor_paired_spectra: int

class FragmentResolutionRegime(*values)

Bases: Enum

HIGH_RESOLUTION = 1

LOW_RESOLUTION = 2

UNAVAILABLE = 0

getMapping()

Returns a dict mapping int values to enum member name strings.

class Parameters

Bases: object

property fragment_high_intensity_quantile: float

property fragment_high_res_max_sigma_da: float

property fragment_high_res_max_sigma_ppm: float

property fragment_low_res_match_da: float

property fragment_low_res_min_sigma_da: float

property fragment_low_res_min_sigma_ppm: float

property fragment_match_da: float

property fragment_tolerance_sigma_multiplier: float

property fragment_very_low_res_match_da: float

property max_candidates_per_bin: int

property min_fragment_pairs: int

property min_fragment_tolerance_pairs: int

property min_fragment_tolerance_spectra: int

property min_matched_peaks: int

property min_overlap_fraction: float

property min_precursor_cluster_size: int

property min_precursor_clusters: int

property min_spectrum_pairs: int

property min_tolerance_clusters: int

property min_tolerance_pairs: int

property precursor_candidate_ppm: float

property rt_window_seconds: float

property tolerance_sigma_multiplier: float

property top_peaks: int

class Result

Bases: object

property diagnostics: pyopenms.IDFreeMassErrorEstimator.Diagnostics

property fragment_da: pyopenms.IDFreeMassErrorEstimator.RobustError | None

property fragment_match_window_da: float

property fragment_ppm: pyopenms.IDFreeMassErrorEstimator.RobustError | None

property fragment_resolution_regime: pyopenms.IDFreeMassErrorEstimator.FragmentResolutionRegime

property fragment_tolerance_da: pyopenms.IDFreeMassErrorEstimator.ToleranceSuggestion | None

property fragment_tolerance_ppm: pyopenms.IDFreeMassErrorEstimator.ToleranceSuggestion | None

property fragment_window_censored: bool

property precursor_da: pyopenms.IDFreeMassErrorEstimator.RobustError | None

property precursor_ppm: pyopenms.IDFreeMassErrorEstimator.RobustError | None

property precursor_tolerance_ppm: pyopenms.IDFreeMassErrorEstimator.ToleranceSuggestion | None

class RobustError

Bases: object

property pairwise_median: float

property pairwise_p95_abs: float

property pairwise_sigma: float

property robust_inlier_count: int

property robust_inlier_fraction: float

property robust_inlier_p95_abs_centered: float

property robust_inlier_threshold_3sigma: float

property robust_outlier_count: int

property single_measurement_sigma: float

class ToleranceSuggestion

Bases: object

property confidence: str

property sigma_multiplier: float

property single_measurement_sigma: float

property support: int

property tolerance: float

property unit: str

compute(experiment: pyopenms.MSExperiment) → pyopenms.IDFreeMassErrorEstimator.Result

consumeSpectrum(spectrum: pyopenms.MSSpectrum) → None

getParameters() → pyopenms.IDFreeMassErrorEstimator.Parameters

getPrecursorPrecisionPPM() → pyopenms.IDFreeMassErrorEstimator.RobustError | None

getResult() → pyopenms.IDFreeMassErrorEstimator.Result

reset() → None

setParameters(parameters: pyopenms.IDFreeMassErrorEstimator.Parameters) → None