OpenMS  2.5.0
MRMFeatureQC.h
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31 // $Maintainer: Douglas McCloskey $
32 // $Authors: Douglas McCloskey $
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34 
35 #pragma once
36 
38 #include <OpenMS/KERNEL/Feature.h>
40 #include <OpenMS/FORMAT/QcMLFile.h>
41 
44 
45 namespace OpenMS
46 {
47 
60  class OPENMS_DLLAPI MRMFeatureQC
61  {
62 
63 public:
64 
66  MRMFeatureQC();
68 
70  ~MRMFeatureQC();
72 
73  // Members
74  //
81  struct ComponentQCs
82  {
85 
86  // Feature members
88  double retention_time_l { 0.0 };
90  double retention_time_u { 1e12 };
92  double intensity_l { 0.0 };
94  double intensity_u { 1e12 };
96  double overall_quality_l { 0.0 };
98  double overall_quality_u { 1e12 };
99 
101  std::map<String,std::pair<double,double>> meta_value_qc;
102 
103  };
104 
112  {
115 
117  double retention_time_l { 0.0 };
119  double retention_time_u { 1e12 };
121  double intensity_l { 0.0 };
123  double intensity_u { 1e12 };
125  double overall_quality_l { 0.0 };
127  double overall_quality_u { 1e12 };
128 
129  // number of transitions and labels
131  Int n_heavy_l { 0 };
133  Int n_heavy_u { 100 };
134  Int n_light_l { 0 };
135  Int n_light_u { 100 };
136  Int n_detecting_l { 0 };
137  Int n_detecting_u { 100 };
138  Int n_quantifying_l { 0 };
139  Int n_quantifying_u { 100 };
140  Int n_identifying_l { 0 };
141  Int n_identifying_u { 100 };
142  Int n_transitions_l { 0 };
143  Int n_transitions_u { 100 };
144 
145  // Ion Ratio QCs
148  double ion_ratio_l { 0.0 };
149  double ion_ratio_u { 1e12 };
151  std::map<String,std::pair<double,double>> meta_value_qc;
152 
153  };
154 
163  {
164 
170  double resolution_l;
172  double resolution_u;
174  double rt_diff_l;
176  double rt_diff_u;
177  };
178 
179  //members
181  std::vector<ComponentQCs> component_qcs;
183  std::vector<ComponentGroupQCs> component_group_qcs;
185  std::vector<ComponentGroupPairQCs> component_group_pair_qcs;
186  };
187 }
188 
189 
LogStream.h
OpenMS::MRMFeatureQC::ComponentGroupPairQCs::resolution_l
double resolution_l
resolution lower bound
Definition: MRMFeatureQC.h:170
OpenMS::MRMFeatureQC::ComponentGroupQCs::ion_ratio_feature_name
String ion_ratio_feature_name
Definition: MRMFeatureQC.h:150
OpenMS::MRMFeatureQC::ComponentGroupPairQCs::resolution_u
double resolution_u
resolution upper bound
Definition: MRMFeatureQC.h:172
OpenMS::MRMFeatureQC::ComponentGroupPairQCs::rt_diff_u
double rt_diff_u
retention time upper bound
Definition: MRMFeatureQC.h:176
OpenMS::MRMFeatureQC::component_group_pair_qcs
std::vector< ComponentGroupPairQCs > component_group_pair_qcs
list of all component group pair QCs
Definition: MRMFeatureQC.h:185
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::MRMFeatureQC::ComponentQCs::meta_value_qc
std::map< String, std::pair< double, double > > meta_value_qc
Feature MetaValues.
Definition: MRMFeatureQC.h:101
Feature.h
OpenMS::MRMFeatureQC::component_group_qcs
std::vector< ComponentGroupQCs > component_group_qcs
list of all component group QCs
Definition: MRMFeatureQC.h:183
OpenMS::MRMFeatureQC::ComponentGroupPairQCs::rt_diff_l
double rt_diff_l
retention time lower bound
Definition: MRMFeatureQC.h:174
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::MRMFeatureQC
The MRMFeatureQC is a class to handle the parameters and options for MRMFeatureFilter.
Definition: MRMFeatureQC.h:60
MRMFeature.h
int
OpenMS::MRMFeatureQC::ComponentQCs
Quality Controls (QCs) for individual components.
Definition: MRMFeatureQC.h:81
FeatureMap.h
OpenMS::MRMFeatureQC::ComponentGroupPairQCs::resolution_pair_name
String resolution_pair_name
name of the component to calculate the resolution or retention time
Definition: MRMFeatureQC.h:168
QcMLFile.h
OpenMS::MRMFeatureQC::component_qcs
std::vector< ComponentQCs > component_qcs
list of all component QCs
Definition: MRMFeatureQC.h:181
String.h
OpenMS::MRMFeatureQC::ComponentGroupQCs::ion_ratio_pair_name_1
String ion_ratio_pair_name_1
Definition: MRMFeatureQC.h:146
OpenMS::MRMFeatureQC::ComponentGroupQCs
Quality Controls (QCs) within a component group.
Definition: MRMFeatureQC.h:111
OpenMS::MRMFeatureQC::ComponentQCs::component_name
String component_name
name of the component
Definition: MRMFeatureQC.h:84
OpenMS::MRMFeatureQC::ComponentGroupPairQCs
Quality Controls (QCs) for multiple components (between or within component_groups)
Definition: MRMFeatureQC.h:162
OpenMS::MRMFeatureQC::ComponentGroupQCs::ion_ratio_pair_name_2
String ion_ratio_pair_name_2
Definition: MRMFeatureQC.h:147
OpenMS::MRMFeatureQC::ComponentGroupQCs::component_group_name
String component_group_name
name of the component group
Definition: MRMFeatureQC.h:114