Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked. More...

#include <OpenMS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>

Inheritance diagram for FeatureFinderAlgorithmPickedHelperStructs::MassTraces:

Collaboration diagram for FeatureFinderAlgorithmPickedHelperStructs::MassTraces:

Public Types
typedef std::vector< MassTrace >	privvec

typedef privvec::iterator	iterator

typedef privvec::const_iterator	const_iterator

Public Member Functions
	MassTraces ()
	Constructor.

Size	getPeakCount () const
	Returns the peak count of all traces.

bool	isValid (double seed_mz, double trace_tolerance)
	Checks if still valid (seed still contained and enough traces)

Size	getTheoreticalmaxPosition () const
	Returns the theoretical maximum trace index.

void	updateBaseline ()
	Sets the baseline to the lowest contained peak of the trace.

std::pair< double, double >	getRTBounds () const
	Returns the RT boundaries of the mass traces.

void	computeIntensityProfile (std::list< std::pair< double, double > > &intensity_profile) const
	Computes a flat representation of MassTraces, i.e., a single intensity value for each point in RT. The flattened representation is comparable to the TIC of the MassTraces.

Public Attributes
Size	max_trace
	Maximum intensity trace.

double	baseline
	Estimated baseline in the region of the feature (used for the fit)

Detailed Description

Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked.

Member Typedef Documentation

◆ const_iterator

typedef privvec::const_iterator const_iterator

◆ iterator

typedef privvec::iterator iterator

◆ privvec

typedef std::vector<MassTrace> privvec

Constructor & Destructor Documentation

◆ MassTraces()

MassTraces ( )

Constructor.

Member Function Documentation

◆ computeIntensityProfile()

void computeIntensityProfile ( std::list< std::pair< double, double > > & intensity_profile ) const

Computes a flat representation of MassTraces, i.e., a single intensity value for each point in RT. The flattened representation is comparable to the TIC of the MassTraces.

Parameters

[out] intensity_profile An empty std::list of pair<double, double> that will be filled. The first element of the pair holds the RT value, the second value the sum of intensities of all peaks in the different mass traces with this specific RT.

◆ getPeakCount()

Size getPeakCount ( ) const

Returns the peak count of all traces.

◆ getRTBounds()

std::pair< double, double > getRTBounds ( ) const

Returns the RT boundaries of the mass traces.

Exceptions

Exception::Precondition is thrown if there are no mass traces (not only in debug mode)

◆ getTheoreticalmaxPosition()

Size getTheoreticalmaxPosition ( ) const

Returns the theoretical maximum trace index.

Exceptions

Exception::Precondition is thrown if there are no mass traces (not only in debug mode)

◆ isValid()

bool isValid	(	double	seed_mz,
		double	trace_tolerance
	)

Checks if still valid (seed still contained and enough traces)

Parameters

[in]	seed_mz	The seed m/z value
[in]	trace_tolerance	Tolerance for traces

◆ updateBaseline()

void updateBaseline ( )

Sets the baseline to the lowest contained peak of the trace.

Member Data Documentation

◆ baseline

double baseline

Estimated baseline in the region of the feature (used for the fit)

◆ max_trace

Size max_trace

Maximum intensity trace.

Public Types

Public Member Functions

Public Attributes