IDFreeMassErrorEstimator#

class pyopenms.IDFreeMassErrorEstimator(*args, **kwargs)#

Bases: object

Identification-free precursor and fragment mass-precision estimator

__init__(self) → None#
__init__(self, parameters: pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.Parameters) → None

Attributes

`compute`
`consumeSpectrum`
`getParameters`
`getPrecursorPrecisionPPM`
`getResult`
`reset`
`setParameters`

class Diagnostics#

Bases: object

property excluded_fragment_profile_or_unknown#: (self) -> int

property excluded_fragment_unknown#: (self) -> int

property excluded_low_fragment_peaks#: (self) -> int

property excluded_missing_precursor#: (self) -> int

property excluded_profile_peak_pick_failure#: (self) -> int

property fragment_centroid_spectra#: (self) -> int

property fragment_eligible_ms2#: (self) -> int

property fragment_high_intensity_fallback_used#: (self) -> bool

property fragment_high_intensity_mixture_converged#: (self) -> bool

property fragment_high_intensity_pairs#: (self) -> int

property fragment_high_intensity_signal_fraction#: (self) -> float

property fragment_high_intensity_signal_pairs#: (self) -> int

property fragment_high_intensity_threshold#: (self) -> float

property fragment_low_res_pairs#: (self) -> int

property fragment_mixture_converged#: (self) -> bool

property fragment_mixture_iterations#: (self) -> int

property fragment_mixture_mean_ppm#: (self) -> float

property fragment_mixture_pairs#: (self) -> int

property fragment_mixture_reference_mz#: (self) -> float

property fragment_mixture_rejected_zero_quantization#: (self) -> bool

property fragment_mixture_signal_fraction#: (self) -> float

property fragment_mixture_signal_pairs#: (self) -> int

property fragment_paired_spectra#: (self) -> int

property fragment_pairs#: (self) -> int

property fragment_profile_centroids#: (self) -> int

property fragment_profile_spectra#: (self) -> int

property fragment_very_low_res_pairs#: (self) -> int

property fragment_zero_delta_fraction#: (self) -> float

property fragment_zero_delta_pairs#: (self) -> int

property precursor_clusters_used#: (self) -> int

property precursor_eligible_ms2#: (self) -> int

property precursor_paired_spectra#: (self) -> 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(*args, **kwargs)#

Bases: object

property fragment_high_intensity_quantile#: (self) -> float

property fragment_high_res_max_sigma_da#: (self) -> float

property fragment_high_res_max_sigma_ppm#: (self) -> float

property fragment_low_res_match_da#: (self) -> float

property fragment_low_res_min_sigma_da#: (self) -> float

property fragment_low_res_min_sigma_ppm#: (self) -> float

property fragment_match_da#: (self) -> float

property fragment_tolerance_sigma_multiplier#: (self) -> float

property fragment_very_low_res_match_da#: (self) -> float

property max_candidates_per_bin#: (self) -> int

property min_fragment_pairs#: (self) -> int

property min_fragment_tolerance_pairs#: (self) -> int

property min_fragment_tolerance_spectra#: (self) -> int

property min_matched_peaks#: (self) -> int

property min_overlap_fraction#: (self) -> float

property min_precursor_cluster_size#: (self) -> int

property min_precursor_clusters#: (self) -> int

property min_spectrum_pairs#: (self) -> int

property min_tolerance_clusters#: (self) -> int

property min_tolerance_pairs#: (self) -> int

property precursor_candidate_ppm#: (self) -> float

property rt_window_seconds#: (self) -> float

property tolerance_sigma_multiplier#: (self) -> float

property top_peaks#: (self) -> int

class Result#

Bases: object

property diagnostics#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.Diagnostics

property fragment_da#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.RobustError | None

property fragment_match_window_da#: (self) -> float

property fragment_ppm#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.RobustError | None

property fragment_resolution_regime#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.FragmentResolutionRegime

property fragment_tolerance_da#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.ToleranceSuggestion | None

property fragment_tolerance_ppm#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.ToleranceSuggestion | None

property fragment_window_censored#: (self) -> bool

property precursor_da#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.RobustError | None

property precursor_ppm#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.RobustError | None

property precursor_tolerance_ppm#: (self) -> pyopenms._pyopenms_misc.IDFreeMassErrorEstimator.ToleranceSuggestion | None

class RobustError#

Bases: object

property pairwise_median#: (self) -> float

property pairwise_p95_abs#: (self) -> float

property pairwise_sigma#: (self) -> float

property robust_inlier_count#: (self) -> int

property robust_inlier_fraction#: (self) -> float

property robust_inlier_p95_abs_centered#: (self) -> float

property robust_inlier_threshold_3sigma#: (self) -> float

property robust_outlier_count#: (self) -> int

property single_measurement_sigma#: (self) -> float

class ToleranceSuggestion#

Bases: object

property confidence#: (self) -> str

property sigma_multiplier#: (self) -> float

property single_measurement_sigma#: (self) -> float

property support#: (self) -> int

property tolerance#: (self) -> float

property unit#: (self) -> str

compute#

consumeSpectrum#

getParameters#

getPrecursorPrecisionPPM#

getResult#

reset#

setParameters#