////////////////////////////////////////////////////////
// function to add the elution profile to the feature:
void FTPeakDetectController::addLCelutionProfile(SHFeature * inF, LCElutionPeak * PEAK)
{
////////////////////////////////
// get parameters of the peak:
// apex:
int apex_scan = PEAK->get_scan_apex();
double apex_MZ = PEAK->get_apex_MZ();
double apex_TR = PEAK->get_apex_retention_time();
float apex_Intensity = (float) PEAK->get_apex_intensity();
// peak shape:
float peak_area = (float) PEAK->get_total_peak_area();
int charge_state = PEAK->get_charge_state();
// create the class:
FeatureLCProfile * myProfile = new FeatureLCProfile(apex_MZ, apex_TR, apex_Intensity, apex_scan, charge_state,
peak_area);
// add the raw individual mono isotopic peaks peaks:
SIGNAL_iterator P = PEAK->get_signal_list_start();
while (P != PEAK->get_signal_list_end())
{
MSPeak * MSpeak = &(*P).second;
myProfile->addMS1elutionSignal(MSpeak->get_MZ(), MSpeak->get_intensity(), MSpeak->get_scan_number(),
MSpeak->get_charge_state(), MSpeak->get_retention_time());
P++;
}
inF->setLCelutionProfile(myProfile);
myProfile = NULL;
}
/////////////////////////////////////////////////////////////////////////////
// merge the target to the search feature
void MS1FeatureMerger::mergeFeatures(SHFeature * target, SHFeature * toMerge)
{
double TOT_AREA = target->get_peak_area() + toMerge->get_peak_area();
// merge the m/z:
target->set_MZ(
(target->get_peak_area() * target->get_MZ() + toMerge->get_peak_area() * toMerge->get_MZ()) / TOT_AREA);
// merge S/N:
target->setSignalToNoise(
(target->getSignalToNoise() * target->get_peak_area() + toMerge->getSignalToNoise() * toMerge->get_peak_area())
/ TOT_AREA);
// merge score:
target->set_peak_score(
(target->get_peak_score() * target->get_peak_area() + toMerge->get_peak_score() * toMerge->get_peak_area())
/ TOT_AREA);
// merge first the elution profiles:
FeatureLCProfile * targetLC = target->getLCelutionProfile();
FeatureLCProfile * mergeLC = toMerge->getLCelutionProfile();
// add points of the toMerge to the target:
map<int, MS1Signal>::iterator LC = mergeLC->getLCelutionSignalsStart();
while (LC != mergeLC->getLCelutionSignalsEnd())
{
targetLC->addMS1elutionSignal(&(LC->second));
++LC;
}
// possible extra info:
if (target->getFeatureExtraInformation().empty())
{
target->setFeatureExtraInformation(toMerge->getFeatureExtraInformation());
}
// compute new parameters
computeNewMS1FeatureParameters(target);
// copy MS/MS information:
if (toMerge->get_MS2_info(-3.0))
{
target->add_MS2_info(toMerge->get_MS2_SCAN_MAP());
}
}