OpenMS
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Precursor purity or noise estimation. More...
#include <OpenMS/ANALYSIS/ID/PrecursorPurity.h>
Classes | |
struct | PurityScores |
Static Public Member Functions | |
static std::map< String, PurityScores > | computePrecursorPurities (const PeakMap &spectra, double precursor_mass_tolerance, bool precursor_mass_tolerance_unit_ppm, bool ignore_missing_precursor_spectra=false) |
compute precursor purity metrics for each MS2 spectrum in a PeakMap This is the main function of this class. See class description. Note: Spectra annotated with charge 0 will be treated as charge 1. More... | |
static PurityScores | computePrecursorPurity (const PeakSpectrum &ms1, const Precursor &pre, const double precursor_mass_tolerance, const bool precursor_mass_tolerance_unit_ppm) |
compute precursor purity metrics for one MS2 precursor More... | |
Static Private Member Functions | |
static PurityScores | combinePrecursorPurities (const PrecursorPurity::PurityScores &score1, const PrecursorPurity::PurityScores &score2) |
Precursor purity or noise estimation.
This class computes metrics for precursor isolation window purity (or noise). The function extracts the peaks from an isolation window targeted for fragmentation and determines which peaks are isotopes of the target and which come from other sources. The intensities of the assumed target peaks are summed up as the target intensity. Using this information it calculates an intensity ratio for the relative intensity of the target compared to other sources. These metrics are combined over the previous and the next MS1 spectrum.
struct OpenMS::PrecursorPurity::PurityScores |
Class Members | ||
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Size | interfering_peak_count | |
PeakSpectrum | interfering_peaks | |
double | signal_proportion | |
double | target_intensity | |
Size | target_peak_count | |
double | total_intensity |
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staticprivate |
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compute precursor purity metrics for each MS2 spectrum in a PeakMap This is the main function of this class. See class description. Note: Spectra annotated with charge 0 will be treated as charge 1.
spectra | A PeakMap containing MS1 and MS2 spectra in order of acquisition or measurement. The first spectrum must be an MS1. |
precursor_mass_tolerance | The precursor tolerance. Is used for determining the targeted peak and deisotoping. |
precursor_mass_tolerance_unit_ppm | The unit of the precursor tolerance |
ignore_missing_precursor_spectra | Allow MS2 spectra without a MS1 precursor spectrum (PurityScores for these spectra will be 0). |
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compute precursor purity metrics for one MS2 precursor
ms1 | The Spectrum containing the isolation window |
pre | The precursor containing the definition the isolation window |
precursor_mass_tolerance | The precursor tolerance. Is used for determining the targeted peak and deisotoping. |
precursor_mass_tolerance_unit_ppm | The unit of the precursor tolerance |