Implementation of the PScore PSM scoring algorithm.
More...
#include <OpenMS/ANALYSIS/RNPXL/PScore.h>
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| static std::vector< Size > | calculateIntensityRankInMZWindow (const std::vector< double > &mz, const std::vector< double > &intensities, double mz_window) |
| | calculate local (windowed) peak ranks. More...
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| static std::vector< std::vector< Size > > | calculateRankMap (const PeakMap &peak_map, double mz_window=100) |
| | precalculated, windowed peak ranks for a whole experiment. More...
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| static std::map< Size, PeakSpectrum > | calculatePeakLevelSpectra (const PeakSpectrum &spec, const std::vector< Size > &ranks, Size min_level=1, Size max_level=9) |
| | Calculates spectra for peak level between min_level to max_level and stores them in the map A spectrum of peak level n retains the (n+1) top intensity peaks in a sliding mz_window centered at each peak. More...
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| static double | computePScore (double fragment_mass_tolerance, bool fragment_mass_tolerance_unit_ppm, const std::map< Size, PeakSpectrum > &peak_level_spectra, const std::vector< PeakSpectrum > &theo_spectra, double mz_window=100.0) |
| | Computes the PScore for a vector of theoretical spectra. More...
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| static double | computePScore (double fragment_mass_tolerance, bool fragment_mass_tolerance_unit_ppm, const std::map< Size, PeakSpectrum > &peak_level_spectra, const PeakSpectrum &theo_spectrum, double mz_window=100.0) |
| | Computes the PScore for a single theoretical spectrum. More...
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| static double | massCorrectionTerm (double mass) |
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| static double | cleavageCorrectionTerm (Size cleavages, bool consecutive_cleavage) |
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| static double | modificationCorrectionTerm (Size modifications) |
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Implementation of the PScore PSM scoring algorithm.
◆ calculateIntensityRankInMZWindow()
| static std::vector<Size> calculateIntensityRankInMZWindow |
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const std::vector< double > & |
mz, |
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const std::vector< double > & |
intensities, |
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double |
mz_window |
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calculate local (windowed) peak ranks.
The peak rank is defined as the number of neighboring peaks in +/- (mz_window/2) that have higher intensity The result can be used to efficiently filter spectra for top 1..n peaks in mass windows
- Note
- ranks are zero based (highest intensity peak in window has rank 0)
- Parameters
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| mz | m/z positions of the peaks |
| intensities | of the peaks |
| mz_window | window in Thomson centered at each peak |
◆ calculatePeakLevelSpectra()
Calculates spectra for peak level between min_level to max_level and stores them in the map A spectrum of peak level n retains the (n+1) top intensity peaks in a sliding mz_window centered at each peak.
- Note
- levels are zero based (level 0 has only the top intensity peaks for each window, level 1 the top and second most intensive one)
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min and max level are taken from the Andromeda publication but are similar to the AScore publication
◆ calculateRankMap()
| static std::vector<std::vector<Size> > calculateRankMap |
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const PeakMap & |
peak_map, |
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double |
mz_window = 100 |
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precalculated, windowed peak ranks for a whole experiment.
The peak rank is defined as the number of neighboring peaks in +/- (mz_window/2) that have higher intensity
- Each spectrum is subdivided into windows of size
mz_window.
- For each window, peak ranks are assigned using calculateIntensityRankInMZWindow().
- A rank map is returned
- Note
- ranks are zero based (top element has rank 0)
- Parameters
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| peak_map | Fragment spectra used for rank calculation. Typically a peak map after removal of all MS1 spectra. |
| mz_window | window in Thomson centered at each peak |
◆ cleavageCorrectionTerm()
| static double cleavageCorrectionTerm |
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Size |
cleavages, |
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bool |
consecutive_cleavage |
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correction term for type of cleavage. For reference see the Andromeda source code.
- Note
- constants used in the correction term might be instrument dependent
◆ computePScore() [1/2]
Computes the PScore for a single theoretical spectrum.
- Parameters
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| fragment_mass_tolerance | mass tolerance for matching peaks |
| fragment_mass_tolerance_unit_ppm | whether Thomson or ppm is used |
| peak_level_spectra | spectra for different peak levels (=filtered by maximum rank). |
| theo_spectra | theoretical spectra as obtained e.g. from TheoreticalSpectrumGenerator |
| mz_window | window in Thomson centered at each peak |
◆ computePScore() [2/2]
| static double computePScore |
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double |
fragment_mass_tolerance, |
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bool |
fragment_mass_tolerance_unit_ppm, |
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const std::map< Size, PeakSpectrum > & |
peak_level_spectra, |
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const std::vector< PeakSpectrum > & |
theo_spectra, |
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double |
mz_window = 100.0 |
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Computes the PScore for a vector of theoretical spectra.
Similar to Andromeda, a vector of theoretical spectra can be provided that e.g. contain loss spectra or higher charge spectra depending on the sequence. The best score obtained by scoring all those theoretical spectra against the experimental ones is returned.
- Parameters
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| fragment_mass_tolerance | mass tolerance for matching peaks |
| fragment_mass_tolerance_unit_ppm | whether Thomson or ppm is used |
| peak_level_spectra | spectra for different peak levels (=filtered by maximum rank). |
| theo_spectra | theoretical spectra as obtained e.g. from TheoreticalSpectrumGenerator |
| mz_window | window in Thomson centered at each peak |
◆ massCorrectionTerm()
additive correction terms used by Andromeda (pscore + massC + cleaveC + modC - 100). For reference see the Andromeda source code.
- Note
- constants used in the correction term might be instrument dependent
◆ modificationCorrectionTerm()
| static double modificationCorrectionTerm |
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Size |
modifications | ) |
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correction term for modification. For reference see the Andromeda source code.
- Note
- constants used in the correction term might be instrument dependent
1.8.16