37 #include <OpenMS/config.h> 103 void setQuantMethods(std::vector<AbsoluteQuantitationMethod>& quant_methods);
109 std::vector<AbsoluteQuantitationMethod> getQuantMethods();
110 std::map<String, AbsoluteQuantitationMethod> getQuantMethodsAsMap();
124 double calculateRatio(
const Feature & component_1,
const Feature & component_2,
const String & feature_name);
142 double calculateBias(
const double & actual_concentration,
const double & calculated_concentration);
156 Param fitCalibration(
const std::vector<AbsoluteQuantitationStandards::featureConcentration> & component_concentrations,
157 const String & feature_name,
158 const String & transformation_model,
159 const Param & transformation_model_params);
173 void calculateBiasAndR(
174 const std::vector<AbsoluteQuantitationStandards::featureConcentration> & component_concentrations,
175 const String & feature_name,
176 const String & transformation_model,
177 const Param & transformation_model_params,
178 std::vector<double> & biases,
179 double & correlation_coefficient);
196 bool optimizeCalibrationCurveIterative(
197 std::vector<AbsoluteQuantitationStandards::featureConcentration> & component_concentrations,
198 const String & feature_name,
199 const String & transformation_model,
200 const Param & transformation_model_params,
201 Param & optimized_params);
212 void optimizeCalibrationCurves(std::map<
String,std::vector<AbsoluteQuantitationStandards::featureConcentration>> & components_concentrations);
223 void optimizeSingleCalibrationCurve(
224 const String& component_name,
225 std::vector<AbsoluteQuantitationStandards::featureConcentration>& component_concentrations
242 double applyCalibration(
const Feature & component,
244 const String & feature_name,
245 const String & transformation_model,
246 const Param & transformation_model_params);
261 void quantifyComponents(
FeatureMap& unknowns);
274 std::vector<AbsoluteQuantitationStandards::featureConcentration> extractComponents_(
275 const std::vector<AbsoluteQuantitationStandards::featureConcentration> & component_concentrations,
276 const std::vector<size_t>& component_concentrations_indices);
292 int jackknifeOutlierCandidate_(
293 const std::vector<AbsoluteQuantitationStandards::featureConcentration>& component_concentrations,
294 const String & feature_name,
295 const String & transformation_model,
296 const Param & transformation_model_params);
312 int residualOutlierCandidate_(
313 const std::vector<AbsoluteQuantitationStandards::featureConcentration>& component_concentrations,
314 const String & feature_name,
315 const String & transformation_model,
316 const Param & transformation_model_params);
320 void updateMembers_();
double min_correlation_coefficient_
Definition: AbsoluteQuantitation.h:324
A more convenient string class.
Definition: String.h:57
A container for features.
Definition: FeatureMap.h:93
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
String optimization_method_
Definition: AbsoluteQuantitation.h:328
AbsoluteQuantitation is a class to support absolute or relative quantitation for targeted or untarget...
Definition: AbsoluteQuantitation.h:84
bool use_chauvenet_
Definition: AbsoluteQuantitation.h:327
String outlier_detection_method_
Definition: AbsoluteQuantitation.h:326
size_t min_points_
Definition: AbsoluteQuantitation.h:322
An LC-MS feature.
Definition: Feature.h:70
Management and storage of parameters / INI files.
Definition: Param.h:74
size_t max_iters_
Definition: AbsoluteQuantitation.h:325
std::map< String, AbsoluteQuantitationMethod > quant_methods_
map between components and quantitation methods
Definition: AbsoluteQuantitation.h:332
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:91
double max_bias_
Definition: AbsoluteQuantitation.h:323