 |
OpenMS
2.8.0
|
Resolve overlapping fragments and missing decoys for experimental specific decoy generation in targeted/pseudo targeted metabolomics. More...
#include <OpenMS/ANALYSIS/TARGETED/MetaboTargetedTargetDecoy.h>
Classes | |
| class | MetaboTargetDecoyMassMapping |
| MetaboTargetDecoyMassMapping introduces a mapping of target and decoy masses and their respective compound reference using an identifier. More... | |
Static Public Member Functions | |
| static std::vector< MetaboTargetDecoyMassMapping > | constructTargetDecoyMassMapping (const TargetedExperiment &t_exp) |
| Constructs a mass mapping of targets and decoys using the unique m_id identifier. More... | |
| static void | resolveOverlappingTargetDecoyMassesByIndividualMassShift (TargetedExperiment &t_exp, std::vector< MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping > &mappings, const double &mass_to_add) |
| Resolves overlapping target and decoy transition masses by adding a specifiable mass (e.g. CH2) to the overlapping decoy fragment. More... | |
| static void | generateMissingDecoysByMassShift (TargetedExperiment &t_exp, std::vector< MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping > &mappings, const double &mass_to_add) |
| Generate a decoy for targets where fragmentation tree re-rooting was not possible, by adding a specifiable mass to the target fragments. More... | |
Static Protected Member Functions | |
| static std::map< String, std::vector< OpenMS::ReactionMonitoringTransition > > | constructTransitionsMap_ (const TargetedExperiment &t_exp) |
| Generate a TransitionMap based on Compound_Ref and ReactionMonitoringTransitions. More... | |
Resolve overlapping fragments and missing decoys for experimental specific decoy generation in targeted/pseudo targeted metabolomics.
| class OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping |
MetaboTargetDecoyMassMapping introduces a mapping of target and decoy masses and their respective compound reference using an identifier.
| Class Members | ||
|---|---|---|
| String | decoy_compound_ref | > identifier which allows to reference back to the target (e.g. target_transitions_id) |
| vector< double > | decoy_product_masses | > masses of target transitions |
| String | identifier | |
| String | target_compound_ref | > unique identifier (e.g. m_id) |
| vector< double > | target_product_masses | > identifier which allows to reference back to the decoy (e.g. decoy_transitions_id) |
|
static |
Constructs a mass mapping of targets and decoys using the unique m_id identifier.
| t_exp | TransitionExperiment holds compound and transition information used for the mapping. |
|
staticprotected |
Generate a TransitionMap based on Compound_Ref and ReactionMonitoringTransitions.
| t_exp | TransitionExperiment holds compound and transition information |
|
static |
Generate a decoy for targets where fragmentation tree re-rooting was not possible, by adding a specifiable mass to the target fragments.
| t_exp | TransitionExperiment holds compound and transition information |
| mappings | map of identifier to target and decoy masses |
| mass_to_add | the maximum number of transitions required per assay |
|
static |
Resolves overlapping target and decoy transition masses by adding a specifiable mass (e.g. CH2) to the overlapping decoy fragment.
| t_exp | TransitionExperiment holds compound and transition information |
| mappings | map of identifier to target and decoy masses |
| mass_to_add | (e.g. CH2) |
1.9.1
