int main()
{
// create a peak map containing 4 dummy spectra and peaks
MSExperiment exp;
// The following examples creates a MSExperiment containing four MSSpectrum instances.
for (Size i = 0; i < 4; ++i)
{
MSSpectrum spectrum;
spectrum.setRT(i);
spectrum.setMSLevel(1);
for (float mz = 500.0; mz <= 900; mz += 100.0)
{
Peak1D peak;
peak.setMZ(mz + i);
spectrum.push_back(peak);
}
exp.addSpectrum(spectrum);
}
// Iteration over the RT range (2,3) and the m/z range (603,802) and print the peak positions.
for (auto it = exp.areaBegin(2.0, 3.0, 603.0, 802.0); it != exp.areaEnd(); ++it)
{
cout << it.getRT() << " - " << it->getMZ() << endl;
}
// Iteration over all peaks in the experiment.
// Output: RT, m/z, and intensity
// Note that the retention time is stored in the spectrum (not in the peak object)
for (auto s_it = exp.begin(); s_it != exp.end(); ++s_it)
{
for (auto p_it = s_it->begin(); p_it != s_it->end(); ++p_it)
{
cout << s_it->getRT() << " - " << p_it->getMZ() << " " << p_it->getIntensity() << endl;
}
}
// We could store the spectra to a mzML file with:
// MzMLFile mzml;
// mzml.store(filename, exp);
// And load it with
// mzml.load(filename, exp);
// If we wanted to load only the MS2 spectra we could speed up reading by setting:
// mzml.getOptions().addMSLevel(2);
// before executing: mzml.load(filename, exp);
return 0;
} //end of main
