bool compatible_(const Feature& feature, double pc_mz, double mz_tolerance, Size max_trace_number = 2)
{
const int f_charge = feature.getCharge();
const double f_mz = feature.getMZ();
double trace = Math::round((pc_mz - f_mz) / (Constants::C13C12_MASSDIFF_U / f_charge)); // isotopic trace number at precursor mz
double mass_error = fabs(pc_mz - (f_mz + trace * (Constants::C13C12_MASSDIFF_U / f_charge)));
if (mass_error < mz_tolerance && (trace < max_trace_number + 0.01))
{
if (debug_level_ > 1)
{
LOG_INFO << "trace: " << (int)(trace + 0.5) << " feature_rt:" << feature.getRT() << " feature_mz:" << feature.getMZ() << " precursor_mz:" << pc_mz << endl;
}
return true;
}
else
{
return false;
}
}
double ITRAQLabeler::getRTProfileIntensity_(const Feature& f, const double MS2_RT_time) const
{
// compute intensity correction factor for feature from RT profile
const DoubleList& elution_bounds = f.getMetaValue("elution_profile_bounds");
const DoubleList& elution_ints = f.getMetaValue("elution_profile_intensities");
// check that RT is within the elution bound:
OPENMS_POSTCONDITION(f.getConvexHull().getBoundingBox().encloses(MS2_RT_time, f.getMZ()), "The MS2 spectrum has wrong parent features! The feature does not touch the spectrum's RT!")
if (MS2_RT_time < elution_bounds[1] || elution_bounds[3] < MS2_RT_time)
{
LOG_WARN << "Warn: requesting MS2 RT for " << MS2_RT_time << ", but bounds are only from [" << elution_bounds[1] << "," << elution_bounds[3] << "]\n";
return 0;
}
// do linear interpolation
double width = elution_bounds[3] - elution_bounds[1];
double offset = MS2_RT_time - elution_bounds[1];
Int index = floor(offset / (width / (elution_ints.size() - 1)) + 0.5);
OPENMS_POSTCONDITION(index < (Int)elution_ints.size(), "Wrong index computation! (Too large)")
return elution_ints[index];
}
ExitCodes main_(int, const char**) override
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
String in = getStringOption_("in");
String out = getStringOption_("out");
FileTypes::Type out_type = FileTypes::nameToType(getStringOption_("out_type"));
if (out_type == FileTypes::UNKNOWN)
{
out_type = FileHandler().getTypeByFileName(out);
}
//-------------------------------------------------------------
// loading input
//-------------------------------------------------------------
MzMLFile mz_data_file;
mz_data_file.setLogType(log_type_);
PeakMap ms_peakmap;
std::vector<Int> ms_level(1, 1);
(mz_data_file.getOptions()).setMSLevels(ms_level);
mz_data_file.load(in, ms_peakmap);
if (ms_peakmap.size() == 0)
{
LOG_WARN << "The given file does not contain any conventional peak data, but might"
" contain chromatograms. This tool currently cannot handle them, sorry.";
return INCOMPATIBLE_INPUT_DATA;
}
// make sure that the spectra are sorted by m/z
ms_peakmap.sortSpectra(true);
//-------------------------------------------------------------
// get params for MTD and EPD algorithms
//-------------------------------------------------------------
Param com_param = getParam_().copy("algorithm:common:", true);
writeDebug_("Common parameters passed to both sub-algorithms (mtd and epd)", com_param, 3);
Param mtd_param = getParam_().copy("algorithm:mtd:", true);
writeDebug_("Parameters passed to MassTraceDetection", mtd_param, 3);
Param epd_param = getParam_().copy("algorithm:epd:", true);
writeDebug_("Parameters passed to ElutionPeakDetection", epd_param, 3);
//-------------------------------------------------------------
// configure and run MTD
//-------------------------------------------------------------
MassTraceDetection mt_ext;
mtd_param.insert("", com_param);
mtd_param.remove("chrom_fwhm");
mt_ext.setParameters(mtd_param);
vector<MassTrace> m_traces;
mt_ext.run(ms_peakmap, m_traces);
vector<MassTrace> m_traces_final;
bool use_epd = epd_param.getValue("enabled").toBool();
if (!use_epd)
{
swap(m_traces_final, m_traces);
}
else
{
ElutionPeakDetection ep_det;
epd_param.remove("enabled"); // artificially added above
epd_param.insert("", com_param);
ep_det.setParameters(epd_param);
std::vector<MassTrace> split_mtraces;
// note: this step will destroy any meta data annotation (e.g. FWHM_mz_avg)
ep_det.detectPeaks(m_traces, split_mtraces);
if (ep_det.getParameters().getValue("width_filtering") == "auto")
{
m_traces_final.clear();
ep_det.filterByPeakWidth(split_mtraces, m_traces_final);
LOG_INFO << "Notice: " << split_mtraces.size() - m_traces_final.size()
<< " of total " << split_mtraces.size()
<< " were dropped because of too low peak width." << std::endl;
}
else
{
swap(m_traces_final, split_mtraces);
}
}
//-------------------------------------------------------------
// writing consensus map output
//-------------------------------------------------------------
if (out_type == FileTypes::CONSENSUSXML)
{
ConsensusMap consensus_map;
StringList ms_runs;
ms_peakmap.getPrimaryMSRunPath(ms_runs);
consensus_map.setPrimaryMSRunPath(ms_runs);
for (Size i = 0; i < m_traces_final.size(); ++i)
{
if (m_traces_final[i].getSize() == 0) continue;
ConsensusFeature fcons;
int k = 0;
for (MassTrace::const_iterator it = m_traces_final[i].begin(); it != m_traces_final[i].end(); ++it)
{
FeatureHandle fhandle;
fhandle.setRT(it->getRT());
fhandle.setMZ(it->getMZ());
fhandle.setIntensity(it->getIntensity());
fhandle.setUniqueId(++k);
fcons.insert(fhandle);
}
fcons.setMetaValue(3, m_traces_final[i].getLabel());
fcons.setCharge(0);
fcons.setWidth(m_traces_final[i].estimateFWHM(use_epd));
fcons.setQuality(1 - (1.0 / m_traces_final[i].getSize()));
fcons.setRT(m_traces_final[i].getCentroidRT());
fcons.setMZ(m_traces_final[i].getCentroidMZ());
fcons.setIntensity(m_traces_final[i].getIntensity(false));
consensus_map.push_back(fcons);
}
consensus_map.applyMemberFunction(&UniqueIdInterface::setUniqueId);
addDataProcessing_(consensus_map, getProcessingInfo_(DataProcessing::QUANTITATION));
consensus_map.setUniqueId();
ConsensusXMLFile().store(out, consensus_map);
}
else //(out_type == FileTypes::FEATUREXML)
{
//-----------------------------------------------------------
// convert mass traces to features
//-----------------------------------------------------------
std::vector<double> stats_sd;
FeatureMap ms_feat_map;
StringList ms_runs;
ms_peakmap.getPrimaryMSRunPath(ms_runs);
ms_feat_map.setPrimaryMSRunPath(ms_runs);
for (Size i = 0; i < m_traces_final.size(); ++i)
{
if (m_traces_final[i].getSize() == 0) continue;
m_traces_final[i].updateMeanMZ();
m_traces_final[i].updateWeightedMZsd();
Feature f;
f.setMetaValue(3, m_traces_final[i].getLabel());
f.setCharge(0);
f.setMZ(m_traces_final[i].getCentroidMZ());
f.setIntensity(m_traces_final[i].getIntensity(false));
f.setRT(m_traces_final[i].getCentroidRT());
f.setWidth(m_traces_final[i].estimateFWHM(use_epd));
f.setOverallQuality(1 - (1.0 / m_traces_final[i].getSize()));
f.getConvexHulls().push_back(m_traces_final[i].getConvexhull());
double sd = m_traces_final[i].getCentroidSD();
f.setMetaValue("SD", sd);
f.setMetaValue("SD_ppm", sd / f.getMZ() * 1e6);
if (m_traces_final[i].fwhm_mz_avg > 0) f.setMetaValue("FWHM_mz_avg", m_traces_final[i].fwhm_mz_avg);
stats_sd.push_back(m_traces_final[i].getCentroidSD());
ms_feat_map.push_back(f);
}
// print some stats about standard deviation of mass traces
if (stats_sd.size() > 0)
{
std::sort(stats_sd.begin(), stats_sd.end());
LOG_INFO << "Mass trace m/z s.d.\n"
<< " low quartile: " << stats_sd[stats_sd.size() * 1 / 4] << "\n"
<< " median: " << stats_sd[stats_sd.size() * 1 / 2] << "\n"
<< " upp quartile: " << stats_sd[stats_sd.size() * 3 / 4] << std::endl;
}
ms_feat_map.applyMemberFunction(&UniqueIdInterface::setUniqueId);
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
// annotate output with data processing info TODO
addDataProcessing_(ms_feat_map, getProcessingInfo_(DataProcessing::QUANTITATION));
//ms_feat_map.setUniqueId();
FeatureXMLFile().store(out, ms_feat_map);
}
return EXECUTION_OK;
}
