Precursor purity or noise estimation. More...

#include <OpenMS/ANALYSIS/ID/PrecursorPurity.h>

Classes
struct	PurityScores

Static Public Member Functions
static std::vector< PurityScores >	computePrecursorPurities (const PeakMap &spectra, double precursor_mass_tolerance, bool precursor_mass_tolerance_unit_ppm)

static PurityScores	computePrecursorPurity (const PeakSpectrum &ms1, const Precursor &pre, const double precursor_mass_tolerance, const bool precursor_mass_tolerance_unit_ppm)

Static Private Member Functions
static PurityScores	combinePrecursorPurities (const PrecursorPurity::PurityScores &score1, const PrecursorPurity::PurityScores &score2)

Detailed Description

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.

Note: : If an MS1 spectrum does not contain the target peak within the given tolerance, all values are returned as 0.

Class Documentation

◆ OpenMS::PrecursorPurity::PurityScores

struct OpenMS::PrecursorPurity::PurityScores

Class Members
double	residual_intensity
Size	residual_peak_count
double	signal_proportion
double	target_intensity
Size	target_peak_count
double	total_intensity

Member Function Documentation

◆ combinePrecursorPurities()

static PurityScores combinePrecursorPurities	(	const PrecursorPurity::PurityScores &	score1,
		const PrecursorPurity::PurityScores &	score2
	)

staticprivate

◆ computePrecursorPurities()

static std::vector<PurityScores> computePrecursorPurities	(	const PeakMap &	spectra,
		double	precursor_mass_tolerance,
		bool	precursor_mass_tolerance_unit_ppm
	)

static

Referenced by RNPxlSearch::main_().

◆ computePrecursorPurity()

static PurityScores computePrecursorPurity	(	const PeakSpectrum &	ms1,
		const Precursor &	pre,
		const double	precursor_mass_tolerance,
		const bool	precursor_mass_tolerance_unit_ppm
	)