OpenMS
FeatureFinderAlgorithmPickedHelperStructs::MassTraces Struct Reference

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

#include <OpenMS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>

Inheritance diagram for FeatureFinderAlgorithmPickedHelperStructs::MassTraces:
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Collaboration diagram for FeatureFinderAlgorithmPickedHelperStructs::MassTraces:
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Public Types

typedef std::vector< MassTraceprivvec
 
typedef privvec::iterator iterator
 
typedef privvec::const_iterator const_iterator
 

Public Member Functions

 MassTraces ()
 Constructor. More...
 
Size getPeakCount () const
 Returns the peak count of all traces. More...
 
bool isValid (double seed_mz, double trace_tolerance)
 Checks if still valid (seed still contained and enough traces) More...
 
Size getTheoreticalmaxPosition () const
 Returns the theoretical maximum trace index. More...
 
void updateBaseline ()
 Sets the baseline to the lowest contained peak of the trace. More...
 
std::pair< double, double > getRTBounds () const
 Returns the RT boundaries of the mass traces. More...
 
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. More...
 

Public Attributes

Size max_trace
 Maximum intensity trace. More...
 
double baseline
 Estimated baseline in the region of the feature (used for the fit) More...
 

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()

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
intensity_profileAn 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::Preconditionis thrown if there are no mass traces (not only in debug mode)

◆ getTheoreticalmaxPosition()

Size getTheoreticalmaxPosition ( ) const

Returns the theoretical maximum trace index.

Exceptions
Exception::Preconditionis 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)

◆ 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.