bool
DataprocHandler::doMSCalibration( adcontrols::MSCalibrateResult& res
, adcontrols::MassSpectrum& centroid
, const adcontrols::MSCalibrateMethod& m )
{
using adcontrols::MSProperty;
res.calibration( centroid.calibration() );
res.references( m.references() );
double tolerance = m.massToleranceDa();
double threshold = adcontrols::segments_helper::max_intensity( centroid ) * m.minimumRAPercent() / 100;
res.tolerance( tolerance );
res.threshold( threshold );
assign_masses assigner( tolerance, threshold );
adcontrols::MSAssignedMasses assignedMasses;
adcontrols::segment_wrapper< adcontrols::MassSpectrum > segments( centroid );
int n = 0;
for ( auto seg: segments )
assigner( assignedMasses, seg, res.references(), seg.mode(), n++ );
res.assignedMasses( assignedMasses ); // set peak assign result
// annotate each peak on spectrum
doAnnotateAssignedPeaks( centroid, assignedMasses );
mass_calibrator calibrator( assignedMasses, centroid.getMSProperty() );
adcontrols::MSCalibration calib;
if ( calibrator.polfit( calib, m.polynomialDegree() + 1 ) ) {
for ( auto it: assignedMasses ) {
double mass = calibrator.compute_mass( it.time(), it.mode(), calib );
it.mass( mass );
}
res.calibration( calib );
// res.assignedMasses( assignedMasses );
#if defined _DEBUG && 0
calibresult_validation( res, centroid, threshold );
#endif
return true;
}
return false;
}
