Class MRMFeatureValidator

Class Documentation

class SmartPeak::MRMFeatureValidator

MRMFeatureFilter performs validation on features (FeatureMap)

Public Functions

MRMFeatureValidator() = delete
~MRMFeatureValidator() = delete
MRMFeatureValidator(const MRMFeatureValidator&) = delete
MRMFeatureValidator &operator=(const MRMFeatureValidator&) = delete
MRMFeatureValidator(MRMFeatureValidator&&) = delete
MRMFeatureValidator &operator=(MRMFeatureValidator&&) = delete

Public Static Functions

static void validate_MRMFeatures(const std::vector<std::map<std::string, CastValue>> &reference_data_v, const OpenMS::FeatureMap &features, const std::string &injection_name, OpenMS::FeatureMap &output_validated, std::map<std::string, float> &validation_metrics, const float Tr_window = 1.0)

Map reference data to FeatureMap. Please note that in order to align the retention times properly the units should match in the featureMap, reference data and the Tr_window parameter. The default units for OpenMS are seconds.

Note

Potential code optimizations:

  • identify True Negatives and False Negatives (can be problematic due to selection of peaks not in the quantification target list…)

  • add in plots and other visualizations

Parameters

  • [in] reference_data_v: Reference data

  • [in] features: Features

  • [in] injection_name: Injection name

  • [out] output_validated: Validated features

  • [out] validation_metrics: Validation metrics

  • [in] Tr_window: Retention time difference threshold (in seconds)