double ElutionPeakDetection::computeMassTraceSNR(const MassTrace& tr)
  {
    double snr(0.0);

    if (tr.getSize() > 0)
    {
      double noise_area = computeMassTraceNoise(tr) * tr.getTraceLength();
      double signal_area = tr.computePeakArea();

      snr = signal_area / noise_area;
    }

    // std::cout << "snr " << snr << " ";

    return snr;
  }
  void ElutionPeakDetection::detectElutionPeaks_(MassTrace& mt, std::vector<MassTrace>& single_mtraces)
  {
    //smooth data
    //std::vector<double> smoothed_data;
    // Size win_size = mt.getFWHMScansNum();
    double scan_time(mt.getAverageMS1CycleTime());
    Size win_size = std::ceil(chrom_fwhm_ / scan_time);
    // add smoothed data (original data is still accessible)
    smoothData(mt, static_cast<Int>(win_size));

    // debug intensities

    // Size i = 0;

    //    std::cout << "*****" << std::endl;
    //    for (MassTrace::const_iterator mt_it = mt.begin(); mt_it != mt.end(); ++mt_it)
    //    {
    //        std::cout << mt_it->getIntensity() << " " << smoothed_data[i] << std::endl;
    //        ++i;
    //    }
    //std::cout << "*****" << std::endl;

    std::vector<Size> maxes, mins;
    findLocalExtrema(mt, win_size / 2, maxes, mins);

    // if only one maximum exists: finished!
    if (maxes.size() == 1)
    {
      bool pw_ok = true;
      bool snr_ok = true;

      // check mass trace filter criteria (if enabled)
      if (pw_filtering_ == "fixed")
      {
        double act_fwhm(mt.estimateFWHM(true));

        // std::cout << "act_fwhm: " << act_fwhm << " ";

        if (act_fwhm < min_fwhm_ || act_fwhm > max_fwhm_)
        {
          pw_ok = false;
        }

        // std::cout << pw_ok << std::endl;
      }

      if (mt_snr_filtering_)
      {
        if (computeApexSNR(mt) < chrom_peak_snr_)
        {
          snr_ok = false;
        }
      }


      if (pw_ok && snr_ok)
      {
        mt.updateSmoothedMaxRT();

        if (pw_filtering_ != "fixed")
        {
          mt.estimateFWHM(true);
        }

        // check for minimum/maximum trace length
        //          double mt_length(std::fabs(mt.rbegin()->getRT() - mt.begin()->getRT()));

        //        if ((mt_length >= min_trace_length_) && (mt_length <= max_trace_length_))
        // if (mt_quality >= 1.2)
        //      {
#ifdef _OPENMP
#pragma omp critical (OPENMS_ElutionPeakDetection_mtraces)
#endif
        single_mtraces.push_back(mt);

      }
    }
    else if (maxes.empty())
    {
      return;
    }
    else // split mt to sub-traces
    {
      MassTrace::const_iterator cp_it = mt.begin();
      Size last_idx(0);

      // add last data point as last minimum (to grep the last chunk of the MT)
      mins.push_back(mt.getSize() - 1);

      for (Size min_idx = 0; min_idx < mins.size(); ++min_idx)
      {
        // copy sub-trace between cp_it and split point
        std::vector<PeakType> tmp_mt;
        std::vector<double> smoothed_tmp;

        while (last_idx <= mins[min_idx])
        {
          tmp_mt.push_back(*cp_it);
          smoothed_tmp.push_back(mt.getSmoothedIntensities()[last_idx]);
          ++cp_it;
          ++last_idx;
        }

        // check if

//            if (tmp_mt.size() >= win_size / 2)
//            {
        MassTrace new_mt(tmp_mt);

        // copy smoothed int's
        new_mt.setSmoothedIntensities(smoothed_tmp);


        // check filter criteria
        bool pw_ok = true;
        bool snr_ok = true;

        // check mass trace filter criteria (if enabled)
        if (pw_filtering_ == "fixed")
        {
          double act_fwhm(new_mt.estimateFWHM(true));

          // std::cout << "act_fwhm: " << act_fwhm << " ";

          if (act_fwhm < min_fwhm_ || act_fwhm > max_fwhm_)
          {
            pw_ok = false;
          }

          // std::cout << pw_ok << std::endl;
        }

        if (mt_snr_filtering_)
        {
          if (computeApexSNR(mt) < chrom_peak_snr_)
          {
            snr_ok = false;
          }
        }


        if (pw_ok && snr_ok)
        {
          // set label of sub-trace
          new_mt.setLabel(mt.getLabel() + "." + String(min_idx + 1));
          //new_mt.updateWeightedMeanRT();
          new_mt.updateSmoothedMaxRT();
          //new_mt.updateSmoothedWeightedMeanRT();
          new_mt.updateWeightedMeanMZ();
          new_mt.updateWeightedMZsd();

          if (pw_filtering_ != "fixed")
          {
            new_mt.estimateFWHM(true);
          }
          // double mt_quality(computeApexSNR(new_mt));

          // double new_mt_length(std::fabs(new_mt.rbegin()->getRT() - new_mt.begin()->getRT()));

          // if ((new_mt_length >= min_trace_length_) && (new_mt_length <= max_trace_length_))
          //{
#ifdef _OPENMP
#pragma omp critical (OPENMS_ElutionPeakDetection_mtraces)
#endif
          single_mtraces.push_back(new_mt);
        }
        //  }
      }

    }
    return;
  }
  void ElutionPeakDetection::findLocalExtrema(const MassTrace& tr, const Size& num_neighboring_peaks, std::vector<Size>& chrom_maxes, std::vector<Size>& chrom_mins)
  {
    std::vector<double> smoothed_ints_vec(tr.getSmoothedIntensities());

    Size mt_length(smoothed_ints_vec.size());

    if (mt_length != tr.getSize())
    {
      throw Exception::InvalidValue(__FILE__, __LINE__, __PRETTY_FUNCTION__, "MassTrace was not smoothed before! Aborting...", String(smoothed_ints_vec.size()));
    }

    // first make sure that everything is cleared
    chrom_maxes.clear();
    chrom_mins.clear();

    // Extract RTs from the chromatogram and store them into into vectors for index access

    // std::cout << "neighboring peaks: " << num_neighboring_peaks << std::endl;

    //  Store indices along with smoothed_ints to keep track of the peak order
    std::multimap<double, Size> intensity_indices;
    boost::dynamic_bitset<> used_idx(mt_length);

    for (Size i = 0; i < mt_length; ++i)
    {
      intensity_indices.insert(std::make_pair(smoothed_ints_vec[i], i));
    }


    for (std::multimap<double, Size>::const_iterator c_it = intensity_indices.begin(); c_it != intensity_indices.end(); ++c_it)
    {
      double ref_int = c_it->first;
      Size ref_idx = c_it->second;

      if (!(used_idx[ref_idx]) && ref_int > 0.0)
      {
        bool real_max = true;

        // iterate up the RT
        Size start_idx(0);

        if (ref_idx > num_neighboring_peaks)
        {
          start_idx = ref_idx - num_neighboring_peaks;
        }

        Size end_idx = ref_idx + num_neighboring_peaks;

        if (end_idx > mt_length)
        {
          end_idx = mt_length;
        }

        for (Size j = start_idx; j < end_idx; ++j)
        {
          if (used_idx[j])
          {
            real_max = false;
            break;
          }

          if (j == ref_idx)
          {
            continue;
          }

          if (smoothed_ints_vec[j] > ref_int)
          {
            real_max = false;
          }
        }

        if (real_max)
        {
          chrom_maxes.push_back(ref_idx);

          for (Size j = start_idx; j < end_idx; ++j)
          {
            used_idx[j] = true;
          }
        }

      }
    }


    std::sort(chrom_maxes.begin(), chrom_maxes.end());


    if (chrom_maxes.size() > 1)
    {

      Size i(0), j(1);
      //for (Size i = 0; i < chrom_maxes.size() - 1; ++i)

      while (i < j && j < chrom_maxes.size())
      {
        // bisection
        Size left_bound(chrom_maxes[i] + 1);
        Size right_bound(chrom_maxes[j] - 1);

        while ((left_bound + 1) < right_bound)
        {
          double mid_dist((right_bound - left_bound) / 2.0);

          Size mid_element_idx(left_bound + std::floor(mid_dist));

          double mid_element_int = smoothed_ints_vec[mid_element_idx];

          if (mid_element_int <= smoothed_ints_vec[mid_element_idx + 1])
          {
            right_bound = mid_element_idx;
          }
          else // or to the right...
          {
            left_bound = mid_element_idx;
          }

        }

        Size min_rt((smoothed_ints_vec[left_bound] < smoothed_ints_vec[right_bound]) ? left_bound : right_bound);

        // check for valley depth between chromatographic peaks
        double min_int(1.0);
        if (smoothed_ints_vec[min_rt] > min_int)
        {
          min_int = smoothed_ints_vec[min_rt];
        }

        double left_max_int(smoothed_ints_vec[chrom_maxes[i]]);
        double right_max_int(smoothed_ints_vec[chrom_maxes[j]]);

        double left_rt(tr[chrom_maxes[i]].getRT());
        double mid_rt(tr[min_rt].getRT());
        double right_rt(tr[chrom_maxes[j]].getRT());

        double left_dist(std::fabs(mid_rt - left_rt));
        double right_dist(std::fabs(right_rt - mid_rt));
        double min_dist(min_fwhm_ / 2.0);

        // out debug info
        // std::cout << tr.getLabel() << ": i,j " << i << "," << j << ":" << left_max_int << " min: " << min_int << " " << right_max_int << " l " << left_rt << " r " << right_rt << " m " << mid_rt << std::endl;



        if (left_max_int / min_int >= 2.0
           && right_max_int / min_int >= 2.0
           && left_dist >= min_dist
           && right_dist >= min_dist)
        {
          chrom_mins.push_back(min_rt);

          // std::cout << "min added!" << std::endl;
          i = j;
          ++j;
        }
        else
        {
          // keep one of the chrom_maxes, iterate the other
          if (left_max_int > right_max_int)
          {
            ++j;
          }
          else
          {
            i = j;
            ++j;
          }
        }

        // chrom_mins.push_back(min_rt);
      }
    }

    return;
  }
Ejemplo n.º 4
0
void ElutionPeakDetection::detectElutionPeaks_(MassTrace & mt, std::vector<MassTrace> & single_mtraces)
{
    std::vector<DoubleReal> rts, ints;

    for (MassTrace::const_iterator c_it = mt.begin(); c_it != mt.end(); ++c_it)
    {
        rts.push_back(c_it->getRT());
        ints.push_back(c_it->getIntensity());
    }

    std::vector<DoubleReal> smoothed_data;


    LowessSmoothing lowess_smooth;
    Param lowess_params;

    // use dynamically computed window sizes

    // Size win_size = mt.getFWHMScansNum();

    // use one global window size for all mass traces to smooth
    DoubleReal scan_time(mt.getScanTime());
    Size win_size = std::ceil(chrom_fwhm_ / scan_time);

    // std::cout << "win_size elution: " << scan_time << " " << win_size << std::endl;

    // if there is no previous FWHM estimation... do it now
    //    if (win_size == 0)
    //    {
    //        mt.estimateFWHM(false); // estimate FWHM
    //        win_size = mt.getFWHMScansNum();
    //    }

    lowess_params.setValue("window_size", win_size);
    lowess_smooth.setParameters(lowess_params);

    lowess_smooth.smoothData(rts, ints, smoothed_data);

    mt.setSmoothedIntensities(smoothed_data);

    // debug intensities

    // Size i = 0;

    //    std::cout << "*****" << std::endl;
    //    for (MassTrace::const_iterator mt_it = mt.begin(); mt_it != mt.end(); ++mt_it)
    //    {
    //        std::cout << mt_it->getIntensity() << " " << smoothed_data[i] << std::endl;
    //        ++i;
    //    }
    //std::cout << "*****" << std::endl;

    std::vector<Size> maxes, mins;

    // mt.findLocalExtrema(win_size / 2, maxes, mins);

    findLocalExtrema(mt, win_size/2, maxes, mins);

    // if only one maximum exists: finished!
    if (maxes.size() == 1)
    {
        bool pw_ok = true;
        bool snr_ok = true;

        // check mass trace filter criteria (if enabled)
        if (pw_filtering_ == "fixed")
        {
            DoubleReal act_fwhm(mt.estimateFWHM(true));

            // std::cout << "act_fwhm: " << act_fwhm << " ";

            if (act_fwhm < min_fwhm_ || act_fwhm > max_fwhm_)
            {
                pw_ok = false;
            }

            // std::cout << pw_ok << std::endl;
        }

        if (mt_snr_filtering_)
        {
            if (computeApexSNR(mt) < chrom_peak_snr_)
            {
                snr_ok = false;
            }
        }


        if (pw_ok && snr_ok)
        {
            mt.updateSmoothedMaxRT();

            if (pw_filtering_ != "fixed")
            {
                mt.estimateFWHM(true);
            }

            // check for minimum/maximum trace length
            //          DoubleReal mt_length(std::fabs(mt.rbegin()->getRT() - mt.begin()->getRT()));

            //        if ((mt_length >= min_trace_length_) && (mt_length <= max_trace_length_))
            // if (mt_quality >= 1.2)
            //      {
#ifdef _OPENMP
#pragma omp critical
#endif
            single_mtraces.push_back(mt);

        }
    }
    else if (maxes.empty())
    {
        return;
    }
    else // split mt to subtraces
    {
        MassTrace::const_iterator cp_it = mt.begin();
        Size last_idx(0);

        for (Size min_idx = 0; min_idx < mins.size(); ++min_idx)
        {
            // copy subtrace between cp_it and splitpoint
            std::vector<PeakType> tmp_mt;
            std::vector<DoubleReal> smoothed_tmp;

            while (last_idx <= mins[min_idx])
            {
                tmp_mt.push_back(*cp_it);
                smoothed_tmp.push_back(mt.getSmoothedIntensities()[last_idx]);
                ++cp_it;
                ++last_idx;
            }

            // check if

//            if (tmp_mt.size() >= win_size / 2)
//            {
                DoubleReal scantime(mt.getScanTime());
                MassTrace new_mt(tmp_mt, scantime);

                // copy smoothed ints
                new_mt.setSmoothedIntensities(smoothed_tmp);


                // check filter criteria
                bool pw_ok = true;
                bool snr_ok = true;

                // check mass trace filter criteria (if enabled)
                if (pw_filtering_ == "fixed")
                {
                    DoubleReal act_fwhm(new_mt.estimateFWHM(true));

                    // std::cout << "act_fwhm: " << act_fwhm << " ";

                    if (act_fwhm < min_fwhm_ || act_fwhm > max_fwhm_)
                    {
                        pw_ok = false;
                    }

                    // std::cout << pw_ok << std::endl;
                }

                if (mt_snr_filtering_)
                {
                    if (computeApexSNR(mt) < chrom_peak_snr_)
                    {
                        snr_ok = false;
                    }
                }


                if (pw_ok && snr_ok)
                {

                    // set label of subtrace
                    String tr_num;
                    std::stringstream read_in;
                    read_in << (min_idx + 1);
                    tr_num = "." + read_in.str();

                    new_mt.setLabel(mt.getLabel() + tr_num);
                    //new_mt.updateWeightedMeanRT();
                    new_mt.updateSmoothedMaxRT();
                    //new_mt.updateSmoothedWeightedMeanRT();
                    new_mt.updateWeightedMeanMZ();
                    new_mt.updateWeightedMZsd();

                    if (pw_filtering_ != "fixed")
                    {
                        new_mt.estimateFWHM(true);
                    }
                    // DoubleReal mt_quality(computeApexSNR(new_mt));

                    // DoubleReal new_mt_length(std::fabs(new_mt.rbegin()->getRT() - new_mt.begin()->getRT()));

                    // if ((new_mt_length >= min_trace_length_) && (new_mt_length <= max_trace_length_))
                    //{
#ifdef _OPENMP
#pragma omp critical
#endif
                    single_mtraces.push_back(new_mt);
                }
          //  }
        }

        // don't forget the trailing trace
        std::vector<PeakType> tmp_mt;

        std::vector<DoubleReal> smoothed_tmp;

        while (last_idx < mt.getSize())
        {
            tmp_mt.push_back(*cp_it);
            smoothed_tmp.push_back(mt.getSmoothedIntensities()[last_idx]);
            ++cp_it;
            ++last_idx;
        }

//        if (tmp_mt.size() >= win_size / 2)
//        {
            DoubleReal scantime(mt.getScanTime());
            MassTrace new_mt(tmp_mt, scantime);

            // copy smoothed ints
            new_mt.setSmoothedIntensities(smoothed_tmp);

            // check filter criteria
            bool pw_ok = true;
            bool snr_ok = true;

            // check mass trace filter criteria (if enabled)
            if (pw_filtering_ == "fixed")
            {
                DoubleReal act_fwhm(new_mt.estimateFWHM(true));

                // std::cout << "act_fwhm: " << act_fwhm << " ";

                if (act_fwhm < min_fwhm_ || act_fwhm > max_fwhm_)
                {
                    pw_ok = false;
                }

                // std::cout << pw_ok << std::endl;
            }

            if (mt_snr_filtering_)
            {
                if (computeApexSNR(mt) < chrom_peak_snr_)
                {
                    snr_ok = false;
                }
            }


            if (pw_ok && snr_ok)
            {
                // set label of subtrace
                String tr_num;
                std::stringstream read_in;
                read_in << (mins.size() + 1);
                tr_num = "." + read_in.str();

                new_mt.setLabel(mt.getLabel() + tr_num);
                new_mt.updateSmoothedMaxRT();
                new_mt.updateWeightedMeanMZ();
                new_mt.updateWeightedMZsd();

                if (pw_filtering_ != "fixed")
                {
                    new_mt.estimateFWHM(true);
                }
                // DoubleReal mt_quality(computeApexSNR(new_mt));

                //                DoubleReal mt_length(std::fabs(new_mt.rbegin()->getRT() - new_mt.begin()->getRT()));

                //                if ((mt_length >= min_trace_length_) && (mt_length <= max_trace_length_))
                //                {
#ifdef _OPENMP
#pragma omp critical
#endif
                single_mtraces.push_back(new_mt);
            }
     //   }
    }
    return;
}