The Superhirn FeatureFinderAlgorithm. More...

#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/FeatureFinderAlgorithmSH.h>

Inheritance diagram for FeatureFinderAlgorithmSH:

Public Types
typedef Peak1D	PeakType

typedef FeatureFinderAlgorithm::MapType	MapType

typedef MapType::SpectrumType	SpectrumType

Public Types inherited from FeatureFinderAlgorithm
typedef PeakMap	MapType
	Input map type. More...

typedef MapType::CoordinateType	CoordinateType
	Coordinate/Position type of peaks. More...

typedef MapType::IntensityType	IntensityType
	Intensity type of peaks. More...

Public Types inherited from FeatureFinderDefs
enum	Flag { UNUSED, USED }
	Flags that indicate if a peak is already used in a feature. More...

typedef IsotopeCluster::IndexPair	IndexPair
	Index to peak consisting of two UInts (scan index / peak index) More...

typedef IsotopeCluster::ChargedIndexSet	ChargedIndexSet
	Index to peak consisting of two UInts (scan index / peak index) with charge information. More...

typedef IsotopeCluster::IndexSet	IndexSet
	A set of peak indices. More...

Public Member Functions
	FeatureFinderAlgorithmSH ()

unsigned int	getNativeScanId (String native_id)

void	run () override
	Main method that implements the actual algorithm. More...

Public Member Functions inherited from FeatureFinderAlgorithm
	FeatureFinderAlgorithm ()
	default constructor More...

	~FeatureFinderAlgorithm () override
	destructor More...

virtual Param	getDefaultParameters () const
	Returns the default parameters. Reimplement. More...

void	setData (const MapType &map, FeatureMap &features, FeatureFinder &ff)
	Sets a reference to the calling FeatureFinder. More...

virtual void	setSeeds (const FeatureMap &seeds)
	Sets a reference to the calling FeatureFinder. More...

Public Member Functions inherited from DefaultParamHandler
	DefaultParamHandler (const String &name)
	Constructor with name that is displayed in error messages. More...

	DefaultParamHandler (const DefaultParamHandler &rhs)
	Copy constructor. More...

virtual	~DefaultParamHandler ()
	Destructor. More...

virtual DefaultParamHandler &	operator= (const DefaultParamHandler &rhs)
	Assignment operator. More...

virtual bool	operator== (const DefaultParamHandler &rhs) const
	Equality operator. More...

void	setParameters (const Param &param)
	Sets the parameters. More...

const Param &	getParameters () const
	Non-mutable access to the parameters. More...

const Param &	getDefaults () const
	Non-mutable access to the default parameters. More...

const String &	getName () const
	Non-mutable access to the name. More...

void	setName (const String &name)
	Mutable access to the name. More...

const std::vector< String > &	getSubsections () const
	Non-mutable access to the registered subsections. More...

Static Public Member Functions
static FeatureFinderAlgorithm *	create ()

static const String	getProductName ()

Static Public Member Functions inherited from FeatureFinderAlgorithm
static void	registerChildren ()
	register all derived classes here (see FeatureFinderAlgorithm_impl.h) More...

Protected Attributes
MapType	map_

FeatureMap *	features_
	Output data pointer. More...

Protected Attributes inherited from FeatureFinderAlgorithm
const MapType *	map_
	Input data pointer. More...

FeatureMap *	features_
	Output data pointer. More...

FeatureFinder *	ff_
	Pointer to the calling FeatureFinder that is used to access the feature flags. More...

Protected Attributes inherited from DefaultParamHandler
Param	param_
	Container for current parameters. More...

Param	defaults_
	Container for default parameters. This member should be filled in the constructor of derived classes! More...

std::vector< String >	subsections_
	Container for registered subsections. This member should be filled in the constructor of derived classes! More...

String	error_name_
	Name that is displayed in error messages during the parameter checking. More...

bool	check_defaults_
	If this member is set to false no checking if parameters in done;. More...

bool	warn_empty_defaults_
	If this member is set to false no warning is emitted when defaults are empty;. More...

Additional Inherited Members
Protected Member Functions inherited from DefaultParamHandler
virtual void	updateMembers_ ()
	This method is used to update extra member variables at the end of the setParameters() method. More...

void	defaultsToParam_ ()
	Updates the parameters after the defaults have been set in the constructor. More...

Detailed Description

The Superhirn FeatureFinderAlgorithm.

The SuperHirn FeatureFinder algorithm is applied by calling "run" on this class, which in turn calls the FeatureFinderAlgorithmSHCtrl to execute the following algorithm:

START by feeding the datavector into startScanParsing (FTPeakDetectController.cpp) For each scan 1. Centroid it (new CentroidData instance), centroiding is done in CentroidData::calcCentroids 2. Call add_scan_raw_data of ProcessData -> this also does the de-isotoping / feature finding in ProcessData::add_scan_raw_data 3. Apply process_MS1_level_data_structure to the whole map 4. Apply feature merging (MS1FeatureMerger)**, optionally 5. Add to all LC MS/MS runs

Step 2 in ProcessData::add_scan_raw_data works on centroided peaks of a single spectrum 2.1 add to the background intensity controller BackgroundControl::addPeakMSScan which calculates intensity bins 2.2 call "go" on Deisotoper (on single spectrum level) to "de-isotope" spectra * 2.3 Converts them to objects of MSPeak type (single spectrum features)

Step 3 works on an instance of ProcessData (clustering de-isotoped peaks from single spectra over RT) and applies the following steps: 3.1 Extract elution peaks (call extract_elution_peaks of ProcessData) 3.2 For all features, it creates a SuperHirn Feature (SHFeature) 3.3 For all features, it computes the elution profile (FeatureLCProfile instance) and adds individual peaks to it

Step 3.1 calls processIntensityMaps from BackgroundController

Deisotoper (Step 2.2) The Deisotoper works on single "peak groups" which is a set of peaks that has a maximal spacing of 1 + exps Da. These peak groups are produced by the CentroidData object [CentroidData::getNextPeakGroup] which internally holds a pointer to the current peak. It basically starts with the first peaks and adds peaks until the next peak is further away than 1+eps The Deisotoper then goes through the peak list, for each charge checks which peaks matches the current charge using IsotopicDist::getMatchingPeaks, creates an instance of DeconvPeak using this mono isotopic charge and then subtracts the current monoisotopic peak from the set of peaks using IsotopicDist::subtractMatchingPeaks (probably to account for overlapping isotopic patterns). Feature Merging Step 4 in MS1FeatureMerger::startFeatureMerging() which calls createMZFeatureClusters(). This method tries to check whether a feature is inside another feature using MS1FeatureMerger::compareMZFeatureBeloning which checks whether the ppm tolerance is below a certain level, the charge state is equal and whether both features have elution profiles.

Member Typedef Documentation

◆ MapType

typedef FeatureFinderAlgorithm::MapType MapType

◆ PeakType

typedef Peak1D PeakType

◆ SpectrumType

typedef MapType::SpectrumType SpectrumType

Constructor & Destructor Documentation

◆ FeatureFinderAlgorithmSH()

FeatureFinderAlgorithmSH ( )

Member Function Documentation

◆ create()

static FeatureFinderAlgorithm* create ( )

static

◆ getNativeScanId()

unsigned int getNativeScanId ( String native_id )

◆ getProductName()

static const String getProductName ( )

static

◆ run()

void run ( )

overridevirtual

Main method that implements the actual algorithm.

Implements FeatureFinderAlgorithm.

Member Data Documentation

◆ features_

FeatureMap* features_

protected

Output data pointer.

◆ map_

MapType map_