The MRMFeatureQC is a class to handle the parameters and options for MRMFeatureFilter. More...

#include <OpenMS/ANALYSIS/OPENSWATH/MRMFeatureQC.h>

Collaboration diagram for MRMFeatureQC:

Classes
struct	ComponentGroupPairQCs
	Quality Controls (QCs) for multiple components (between or within component_groups) More...

struct	ComponentGroupQCs
	Quality Controls (QCs) within a component group. More...

struct	ComponentQCs
	Quality Controls (QCs) for individual components. More...

Public Member Functions
	MRMFeatureQC ()=default
	Constructor.

	~MRMFeatureQC ()=default
	Destructor.

Public Attributes
std::vector< ComponentQCs >	component_qcs
	list of all component QCs

std::vector< ComponentGroupQCs >	component_group_qcs
	list of all component group QCs

std::vector< ComponentGroupPairQCs >	component_group_pair_qcs
	list of all component group pair QCs

Detailed Description

The MRMFeatureQC is a class to handle the parameters and options for MRMFeatureFilter.

The format is based loosely on the TraML format and can be stored and loaded to disk using MRMFeatureQCFile.

Quality control parameters are available on multiple levels:

Component level (ComponentQCs): QC for individual transitions - RT, intensity, quality bounds, and custom meta-values
Component group level (ComponentGroupQCs): QC for transition groups - includes label counts (heavy/light), transition type counts (detecting/quantifying/identifying), and ion ratios
Component group pair level (ComponentGroupPairQCs): QC for pairs of groups - resolution and RT difference bounds

Example Usage

MRMFeatureQC qc;
 
// Add component QC
MRMFeatureQC::ComponentQCs comp_qc;
comp_qc.component_name = "heavy_13C6_glucose";
comp_qc.retention_time_l = 5.0;
comp_qc.retention_time_u = 7.0;
comp_qc.intensity_l = 1000.0;
qc.component_qcs.push_back(comp_qc);
 
// Add component group QC with ion ratio
MRMFeatureQC::ComponentGroupQCs group_qc;
group_qc.component_group_name = "glucose";
group_qc.ion_ratio_pair_name_1 = "quantifier";
group_qc.ion_ratio_pair_name_2 = "qualifier";
group_qc.ion_ratio_l = 0.8;
group_qc.ion_ratio_u = 1.2;
qc.component_group_qcs.push_back(group_qc);

See also: MRMFeatureFilter for applying QC filtering; MRMFeatureQCFile for file I/O

Class Documentation

◆ OpenMS::MRMFeatureQC::ComponentGroupPairQCs

struct OpenMS::MRMFeatureQC::ComponentGroupPairQCs

Quality Controls (QCs) for multiple components (between or within component_groups)

This structure contains upper and lower bounds for parameters that involve two or more component groups. For example, a quality control that is based on a minimum retention time difference between two components would be suitable for this struct.

Collaboration diagram for MRMFeatureQC::ComponentGroupPairQCs:

[legend]

Class Members
String	component_group_name	name of the component
double	resolution_l	resolution lower bound
String	resolution_pair_name	name of the component to calculate the resolution or retention time
double	resolution_u	resolution upper bound
double	rt_diff_l	retention time lower bound
double	rt_diff_u	retention time upper bound

Constructor & Destructor Documentation

◆ MRMFeatureQC()

MRMFeatureQC ( )

default

Constructor.

◆ ~MRMFeatureQC()

~MRMFeatureQC ( )

default

Destructor.

Member Data Documentation

◆ component_group_pair_qcs

std::vector<ComponentGroupPairQCs> component_group_pair_qcs

list of all component group pair QCs

◆ component_group_qcs

std::vector<ComponentGroupQCs> component_group_qcs

list of all component group QCs

◆ component_qcs

std::vector<ComponentQCs> component_qcs

list of all component QCs

Classes

Public Member Functions

Public Attributes