static void
calibresult_validation( const adcontrols::MSCalibrateResult& res
, const adcontrols::MassSpectrum& centroid
, double threshold )
{
const adcontrols::MSReferences& ref = res.references();
const adcontrols::MSAssignedMasses& assigned = res.assignedMasses();
std::ofstream of( "massassign.txt" );
of << "#\tm/z(observed)\ttof(us)\tintensity\t\tformula,\tm/z(exact)\tm/z(calibrated)\terror(mDa)" << std::endl;
adcontrols::MSReferences::vector_type::const_iterator refIt = ref.begin();
for ( adcontrols::MSAssignedMasses::vector_type::const_iterator it = assigned.begin(); it != assigned.end(); ++it, ++refIt ) {
const adcontrols::MSAssignedMass& a = *it;
std::string formula = adportable::string::convert( a.formula() );
of << std::setprecision(8)
<< std::setw(4) << a.idMassSpectrum() << "\t" // id
<< std::setw(15) << std::fixed << centroid.getMass( a.idMassSpectrum() ) << "\t" // m/z(observed)
<< std::scientific << centroid.getTime( a.idMassSpectrum() ) << "\t" // tof
<< std::fixed << std::setprecision( 0 ) << centroid.getIntensity( a.idMassSpectrum() ) << "\t" // intensity
<< formula << "\t"
<< std::setprecision(8) << std::fixed << it->exactMass() << "\t" // mass(exact)
<< std::fixed << a.mass() << "\t" // m/z(calibrated)
<< std::setprecision(1) << ( a.mass() - it->exactMass() ) * 1000 << "\t" // error(mDa)
<< ( it->enable() ? "used" : "not used" )
<< std::endl;
}
const std::vector<double>& coeffs = res.calibration().coeffs();
of << "#--------------------------- Calibration coefficients: " << std::endl;
for ( size_t i = 0; i < coeffs.size(); ++i )
of << std::scientific << std::setprecision(14) << coeffs[i] << std::endl;
of << "#--------------------------- centroid peak list (#,mass,intensity)--------------------------" << std::endl;
adcontrols::MSReferences::vector_type::const_iterator it = res.references().begin();
for ( size_t i = 0; i < centroid.size(); ++i ) {
if ( centroid.getIntensity( i ) > threshold ) {
double mq = adcontrols::MSCalibration::compute( res.calibration().coeffs(), centroid.getTime( i ) );
double mass = mq * mq;
double error = 0;
if ( it != res.references().end() && std::abs( it->exactMass() - mass ) < 0.2 ) {
error = ( it->exactMass() - mass ) * 1000; // mDa
++it;
}
of << i << "\t"
<< std::setprecision(8) << std::fixed << centroid.getMass( i ) << "\t"
<< std::setprecision(8) << mass << "\t"
<< std::setprecision(1) << centroid.getIntensityArray()[i] << std::endl;
}
}
}
