OpenMS
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The representation of a group of transitions in a targeted proteomics experiment. More...
#include <OpenMS/KERNEL/MRMTransitionGroup.h>
Public Types | |
typedef std::vector< MRMFeature > | MRMFeatureListType |
Type definitions. More... | |
typedef std::vector< TransitionType > | TransitionsType |
List of Reaction Monitoring transitions (meta data) type. More... | |
typedef ChromatogramType::PeakType | PeakType |
Peak type. More... | |
Public Member Functions | |
Constructors and Destructor | |
MRMTransitionGroup () | |
Default constructor. More... | |
MRMTransitionGroup (const MRMTransitionGroup &rhs) | |
Copy Constructor. More... | |
virtual | ~MRMTransitionGroup () |
Destructor. More... | |
MRMTransitionGroup & | operator= (const MRMTransitionGroup &rhs) |
Size | size () const |
const String & | getTransitionGroupID () const |
void | setTransitionGroupID (const String &tr_gr_id) |
Transition access | |
const std::vector< TransitionType > & | getTransitions () const |
std::vector< TransitionType > & | getTransitionsMuteable () |
void | addTransition (const TransitionType &transition, const String &key) |
bool | hasTransition (const String &key) const |
const TransitionType & | getTransition (const String &key) |
(Fragment ion) chromatogram access | |
std::vector< ChromatogramType > & | getChromatograms () |
const std::vector< ChromatogramType > & | getChromatograms () const |
void | addChromatogram (const ChromatogramType &chromatogram, const String &key) |
bool | hasChromatogram (const String &key) const |
ChromatogramType & | getChromatogram (const String &key) |
const ChromatogramType & | getChromatogram (const String &key) const |
(Precursor ion) chromatogram access | |
std::vector< ChromatogramType > & | getPrecursorChromatograms () |
const std::vector< ChromatogramType > & | getPrecursorChromatograms () const |
void | addPrecursorChromatogram (const ChromatogramType &chromatogram, const String &key) |
bool | hasPrecursorChromatogram (const String &key) const |
ChromatogramType & | getPrecursorChromatogram (const String &key) |
const ChromatogramType & | getPrecursorChromatogram (const String &key) const |
MRM feature access (positions in RT where a peak was found across all chromatograms) | |
const std::vector< MRMFeature > & | getFeatures () const |
std::vector< MRMFeature > & | getFeaturesMuteable () |
void | addFeature (const MRMFeature &feature) |
void | addFeature (MRMFeature &&feature) |
Helper functions | |
String | tr_gr_id_ |
transition group id (peak group id) More... | |
TransitionsType | transitions_ |
transition list More... | |
std::vector< ChromatogramType > | chromatograms_ |
chromatogram list More... | |
std::vector< ChromatogramType > | precursor_chromatograms_ |
precursor chromatogram list More... | |
MRMFeatureListType | mrm_features_ |
feature list More... | |
std::map< String, int > | chromatogram_map_ |
std::map< String, int > | precursor_chromatogram_map_ |
std::map< String, int > | transition_map_ |
bool | isInternallyConsistent () const |
Check whether internal state is consistent, e.g. same number of chromatograms and transitions are present (no runtime overhead in release mode) More... | |
bool | chromatogramIdsMatch () const |
Ensure that chromatogram native ids match their keys in the map. More... | |
void | getLibraryIntensity (std::vector< double > &result) const |
MRMTransitionGroup | subset (std::vector< std::string > tr_ids) const |
MRMTransitionGroup | subsetDependent (std::vector< std::string > tr_ids) const |
const MRMFeature & | getBestFeature () const |
Returns the best feature by overall quality. More... | |
bool | isMappingConsistent_ () const |
Checks that the mapping between chromatograms and transitions is consistent. More... | |
The representation of a group of transitions in a targeted proteomics experiment.
The transition group carries information about the transitions (assays), the individual chromatograms as well as features found on these chromatograms.
On the one hand, the MRMTransitionGroup provides a convenient way to store the mapping between the individual transitions (containing the meta-data) and the actual chromatographic data points (measured data) relating to it. In addition, the structure allows storage of features found (regions of the chromatograms) where a potential elution peak was detected (see MRMFeature). Note that these features are usually found on the full collection of chromatograms and therefore relate to the whole collection of chromatograms.
Note that for the data structure to be consistent, it needs to have the same identifiers for the chromatograms as well as for the transitions.
Since not all the functions in OpenMS will work with MSChromatogram data structures, this needs to accept also MSSpectrum as a type for raw data storage.
typedef std::vector<MRMFeature> MRMFeatureListType |
Type definitions.
List of MRM Features type
typedef ChromatogramType::PeakType PeakType |
Peak type.
typedef std::vector<TransitionType> TransitionsType |
List of Reaction Monitoring transitions (meta data) type.
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Default constructor.
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Copy Constructor.
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Destructor.
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Add a chromatogram
Chromatograms are internally mapped using the provided key. The ChromatogramType::getNativeID is a good choice.
When querying for a chromatogram, make sure to use this key.
References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().
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Add a precursor chromatogram (extracted from an MS1 map)
Precursor chromatograms are internally mapped using the provided key, i.e. ChromatogramType::getNativeID.
When querying for a chromatogram, make sure to use this key.
chromatogram | Chromatographic traces from the MS1 map to be added |
References MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatogram_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatograms_.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::subset().
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Add a transition
Transitions are internally mapped using their nativeID, i.e. TransitionType::getNativeID.
When querying for a transition, make sure to use this key.
References MRMTransitionGroup< ChromatogramType, TransitionType >::transition_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::transitions_.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().
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Ensure that chromatogram native ids match their keys in the map.
References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::getChromatogram(), ChromatogramSettings::getNativeID(), MRMTransitionGroup< ChromatogramType, TransitionType >::getPrecursorChromatogram(), and MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatogram_map_.
Referenced by MRMTransitionGroupPicker::createMRMFeature(), and MRMTransitionGroupPicker::pickTransitionGroup().
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Returns the best feature by overall quality.
For the given transition group, return the best feature as determined by the overall quality score. Requires the feature list to not be empty.
References MRMTransitionGroup< ChromatogramType, TransitionType >::getFeatures(), and OPENMS_PRECONDITION.
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References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_, MRMTransitionGroup< ChromatogramType, TransitionType >::hasChromatogram(), and OPENMS_PRECONDITION.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogramIdsMatch(), and MRMTransitionGroupPicker::selectChromHelper_().
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References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_.
Referenced by EmgScoring::calcElutionFitScore(), TransitionGroupOpenMS< SpectrumT, TransitionT >::getNativeIDs(), MRMTransitionGroupPicker::pickPrecursorChromatograms(), and MRMTransitionGroupPicker::pickTransitionGroup().
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References MRMTransitionGroup< ChromatogramType, TransitionType >::hasPrecursorChromatogram(), OPENMS_PRECONDITION, MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatogram_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatograms_.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogramIdsMatch(), and MRMTransitionGroupPicker::selectChromHelper_().
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References MRMTransitionGroup< ChromatogramType, TransitionType >::hasTransition(), OPENMS_PRECONDITION, MRMTransitionGroup< ChromatogramType, TransitionType >::transition_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::transitions_.
Referenced by MRMTransitionGroupPicker::pickTransitionGroup().
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References MRMTransitionGroup< ChromatogramType, TransitionType >::tr_gr_id_.
Referenced by MRMTransitionGroupPicker::createMRMFeature().
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References MRMTransitionGroup< ChromatogramType, TransitionType >::transition_map_.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::getTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::isMappingConsistent_(), MRMTransitionGroupPicker::pickTransitionGroup(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subset().
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Check whether internal state is consistent, e.g. same number of chromatograms and transitions are present (no runtime overhead in release mode)
References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_, MRMTransitionGroup< ChromatogramType, TransitionType >::isMappingConsistent_(), OPENMS_PRECONDITION, MRMTransitionGroup< ChromatogramType, TransitionType >::transition_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::transitions_.
Referenced by MRMTransitionGroupPicker::createMRMFeature(), and MRMTransitionGroupPicker::pickTransitionGroup().
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Checks that the mapping between chromatograms and transitions is consistent.
References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::hasTransition(), and MRMTransitionGroup< ChromatogramType, TransitionType >::transition_map_.
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::isInternallyConsistent().
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References MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_, MRMTransitionGroup< ChromatogramType, TransitionType >::mrm_features_, MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatograms_, MRMTransitionGroup< ChromatogramType, TransitionType >::tr_gr_id_, MRMTransitionGroup< ChromatogramType, TransitionType >::transition_map_, and MRMTransitionGroup< ChromatogramType, TransitionType >::transitions_.
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References MRMTransitionGroup< ChromatogramType, TransitionType >::addChromatogram(), MRMFeature::addFeature(), MRMTransitionGroup< ChromatogramType, TransitionType >::addFeature(), MRMTransitionGroup< ChromatogramType, TransitionType >::addPrecursorChromatogram(), MRMFeature::addPrecursorFeature(), MRMTransitionGroup< ChromatogramType, TransitionType >::addTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_, MRMTransitionGroup< ChromatogramType, TransitionType >::hasChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::hasTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::mrm_features_, MRMTransitionGroup< ChromatogramType, TransitionType >::precursor_chromatograms_, Peak2D::setIntensity(), Peak2D::setRT(), MRMTransitionGroup< ChromatogramType, TransitionType >::setTransitionGroupID(), MRMTransitionGroup< ChromatogramType, TransitionType >::tr_gr_id_, and MRMTransitionGroup< ChromatogramType, TransitionType >::transitions_.
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References MRMTransitionGroup< ChromatogramType, TransitionType >::addChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::addFeature(), MRMTransitionGroup< ChromatogramType, TransitionType >::addTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogram_map_, MRMTransitionGroup< ChromatogramType, TransitionType >::chromatograms_, MRMTransitionGroup< ChromatogramType, TransitionType >::mrm_features_, MRMTransitionGroup< ChromatogramType, TransitionType >::setTransitionGroupID(), MRMTransitionGroup< ChromatogramType, TransitionType >::tr_gr_id_, and MRMTransitionGroup< ChromatogramType, TransitionType >::transitions_.
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Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogramIdsMatch(), MRMTransitionGroup< ChromatogramType, TransitionType >::getChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::hasChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::isInternallyConsistent(), MRMTransitionGroup< ChromatogramType, TransitionType >::isMappingConsistent_(), MRMTransitionGroup< ChromatogramType, TransitionType >::operator=(), MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().
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chromatogram list
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::getChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::getChromatograms(), MRMTransitionGroup< ChromatogramType, TransitionType >::isInternallyConsistent(), MRMTransitionGroup< ChromatogramType, TransitionType >::operator=(), MRMTransitionGroup< ChromatogramType, TransitionType >::size(), MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().
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feature list
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addFeature(), MRMTransitionGroup< ChromatogramType, TransitionType >::getFeatures(), MRMTransitionGroup< ChromatogramType, TransitionType >::getFeaturesMuteable(), MRMTransitionGroup< ChromatogramType, TransitionType >::operator=(), MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().
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Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addPrecursorChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::chromatogramIdsMatch(), MRMTransitionGroup< ChromatogramType, TransitionType >::getPrecursorChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::hasPrecursorChromatogram(), and MRMTransitionGroup< ChromatogramType, TransitionType >::operator=().
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precursor chromatogram list
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addPrecursorChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::getPrecursorChromatogram(), MRMTransitionGroup< ChromatogramType, TransitionType >::getPrecursorChromatograms(), MRMTransitionGroup< ChromatogramType, TransitionType >::operator=(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subset().
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transition group id (peak group id)
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::getTransitionGroupID(), MRMTransitionGroup< ChromatogramType, TransitionType >::operator=(), MRMTransitionGroup< ChromatogramType, TransitionType >::setTransitionGroupID(), MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().
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Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::getTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::hasTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::isInternallyConsistent(), MRMTransitionGroup< ChromatogramType, TransitionType >::isMappingConsistent_(), and MRMTransitionGroup< ChromatogramType, TransitionType >::operator=().
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transition list
Referenced by MRMTransitionGroup< ChromatogramType, TransitionType >::addTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::getLibraryIntensity(), MRMTransitionGroup< ChromatogramType, TransitionType >::getTransition(), MRMTransitionGroup< ChromatogramType, TransitionType >::getTransitions(), MRMTransitionGroup< ChromatogramType, TransitionType >::getTransitionsMuteable(), MRMTransitionGroup< ChromatogramType, TransitionType >::isInternallyConsistent(), MRMTransitionGroup< ChromatogramType, TransitionType >::operator=(), MRMTransitionGroup< ChromatogramType, TransitionType >::subset(), and MRMTransitionGroup< ChromatogramType, TransitionType >::subsetDependent().