esmraldi.spectrainterpretation¶
Module for the annotation of a spectrum
Module Contents¶
Functions¶
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Closest peak for a given m/z ratio, |
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Annotate an observed spectrum by comparison |
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Annotate an observed spectrum by comparison |
- esmraldi.spectrainterpretation.closest_peak(reference_mz, theoretical_spectrum, tolerance)¶
Closest peak for a given m/z ratio, from a theoretical spectrum.
- Parameters
- reference_mz: float
peak m/z
- theoretical_spectrum: dict
theoretical spectrum, where keys are m/z ratio and values the names
- tolerance: float
acceptable mz delta to consider peaks are equal
- Returns
- list
peaks in theoretical spectrum closest to reference_mz
- esmraldi.spectrainterpretation.annotation(observed, theoretical, tolerance=0.1)¶
Annotate an observed spectrum by comparison to a theoretical spectrum.
- Parameters
- observed: list
mass list
- theoretical: dict
theoretical spectrum generated from several species rule
- tolerance: float
acceptable mz delta to consider peaks are equal
- Returns
- dict
annotated mass list
- esmraldi.spectrainterpretation.annotation_ratio(observed, theoretical, tolerance=0.1)¶
Annotate an observed spectrum by comparison to a theoretical spectrum. The observed spectrum may contain ratio between two species.
- Parameters
- observed: list
mass list
- theoretical: dict
theoretical spectrum generated from several species rule
- tolerance: float
acceptable mz delta to consider peaks are equal
- Returns
- dict
annotated mass list