bool
QuanSampleProcessor::doMSLock( adcontrols::MSPeakInfo& pkInfo // will override
, adcontrols::MassSpectrum& centroid // will override
, const adcontrols::MSLockMethod& m
, const adcontrols::QuanCompounds& compounds )
{
// find reference peak by mass window
adcontrols::lockmass::mslock mslock;
// TODO: consider how to handle segmented spectrum -- current impl is always process first
adcontrols::MSFinder find( m.tolerance( m.toleranceMethod() ), m.algorithm(), m.toleranceMethod() );
for ( auto& compound : compounds ) {
if ( compound.isLKMSRef() ) {
double exactMass = cformula_->getMonoIsotopicMass( compound.formula() );
size_t idx = find( centroid, exactMass );
if ( idx != adcontrols::MSFinder::npos ) {
// add found peaks into mslock
mslock << adcontrols::lockmass::reference( compound.formula(), exactMass, centroid.getMass( idx ), centroid.getTime( idx ) );
}
}
}
if ( mslock.fit() ) {
mslock( centroid, true );
mslock( pkInfo, true );
return true;
}
return false;
}
void
MSLockDialog::setContents( const adcontrols::MSLockMethod& cm )
{
if ( auto table = findChild< MolTable * >() )
table->setContents( cm.molecules() );
if ( auto form = findChild< MSLockForm * >() )
form->setContents( cm );
}
bool
MSChromatogramExtractor::impl::doMSLock( adcontrols::lockmass::mslock& mslock
, const adcontrols::MassSpectrum& centroid
, const adcontrols::MSLockMethod& m )
{
// TODO: consider how to handle segmented spectrum -- current impl is always process first
adcontrols::MSFinder find( m.tolerance( m.toleranceMethod() ), m.algorithm(), m.toleranceMethod() );
for ( auto& msref : msrefs_ ) {
size_t idx = find( centroid, msref.second );
if ( idx != adcontrols::MSFinder::npos )
mslock << adcontrols::lockmass::reference( msref.first, msref.second, centroid.getMass( idx ), centroid.getTime( idx ) );
}
if ( mslock.fit() ) {
// mslock( centroid, true );
return true;
}
return false;
}
bool
MSLockDialog::getContents( adcontrols::MSLockMethod& cm ) const
{
if ( auto form = findChild< MSLockForm * >() ) {
if ( form->getContents( cm ) ) {
if ( auto table = findChild< MolTable * >() )
table->getContents( cm.molecules() );
return true;
}
}
return false;
}
bool
MSLockForm::getContents( adcontrols::MSLockMethod& m )
{
m.setEnabled( ui->groupBox->isChecked() );
if ( ui->radioButtonDa->isChecked() )
m.setToleranceMethod( adcontrols::idToleranceDaltons );
else
m.setToleranceMethod( adcontrols::idTolerancePpm );
m.setTolerance( adcontrols::idToleranceDaltons, ui->doubleSpinBoxDa->value() );
m.setTolerance( adcontrols::idTolerancePpm, ui->doubleSpinBoxPpm->value() );
m.setAlgorithm( ui->radioButtonAlgo0->isChecked() ? adcontrols::idFindLargest : adcontrols::idFindClosest );
m.setPeakIntensityThreshold( ui->doubleSpinBoxThreshold->value() );
m.setEnablePeakThreshold( ui->checkBoxThreshold->isChecked() );
return true;
}
bool
MSLockForm::setContents( const adcontrols::MSLockMethod& m )
{
setChecked( m.enabled() );
if ( m.toleranceMethod() == adcontrols::idToleranceDaltons ) {
ui->radioButtonDa->setChecked( true );
}
else {
ui->radioButtonPpm->setChecked( true );
}
ui->doubleSpinBoxDa->setValue( m.tolerance( adcontrols::idToleranceDaltons ) );
ui->doubleSpinBoxPpm->setValue( m.tolerance( adcontrols::idTolerancePpm ) );
if ( m.algorithm() == adcontrols::idFindLargest )
ui->radioButtonAlgo0->setChecked( true );
else
ui->radioButtonAlgo1->setChecked( true );
ui->checkBoxThreshold->setChecked( m.enablePeakThreshold() );
ui->doubleSpinBoxThreshold->setValue( m.peakIntensityThreshold() );
return true;
}