Deisotope the mass spectrum this mass spectrum is iterated over and according to a data point-based moving window progression does the following tests: More...

#include <filtertandemremovec13.h>

Inheritance diagram for pappso::FilterTandemDeisotope:

Public Member Functions
	FilterTandemDeisotope ()

	FilterTandemDeisotope (const FilterTandemDeisotope &other)

MassSpectrum &	filter (MassSpectrum &data_points) const override

Private Attributes
double	m_arbitrary_range_between_isotopes = 0.95

double	m_arbitrary_minimum_mz = 200.0

Detailed Description

Deisotope the mass spectrum this mass spectrum is iterated over and according to a data point-based moving window progression does the following tests:

any data point having a x value (m/z value) less than 200 is conserved;
any data point having a x value greater than the previous data point's x value by at least 0.95 is conserved;

remove isotopes as in X!Tandem algorithm this method doesn't really remove isotopes: it cleans up multiple intensities within one Dalton of each other.

Definition at line 84 of file filtertandemremovec13.h.

Constructor & Destructor Documentation

◆ FilterTandemDeisotope() [1/2]

FilterTandemDeisotope::FilterTandemDeisotope ( )

Definition at line 86 of file filtertandemremovec13.cpp.

87 {

88 }

◆ FilterTandemDeisotope() [2/2]

FilterTandemDeisotope::FilterTandemDeisotope ( const FilterTandemDeisotope & other )

Definition at line 91 of file filtertandemremovec13.cpp.

92 {

93 }

Member Function Documentation

◆ filter()

MassSpectrum & FilterTandemDeisotope::filter ( MassSpectrum & data_points ) const

overridevirtual

Implements pappso::MassSpectrumFilterInterface.

Definition at line 96 of file filtertandemremovec13.cpp.

 {
  
   MassSpectrum massSpectrum;
  
   if(data_points.size() > 0)
     {
       auto it    = data_points.begin() + 1;
       auto itEnd = data_points.end();
  
       DataPoint dataPoint = data_points.at(0);
  
       while(it != itEnd)
         {
           if((it->x < m_arbitrary_minimum_mz) ||
              ((it->x - dataPoint.x) >= m_arbitrary_range_between_isotopes))
             {
               massSpectrum.push_back(dataPoint);
               dataPoint = *it;
             }
           else if(it->y > dataPoint.y)
             {
               dataPoint = *it;
             }
  
           it++;
         }
     }
  
   data_points = std::move(massSpectrum);
   return data_points;
 }

References m_arbitrary_minimum_mz, m_arbitrary_range_between_isotopes, pappso::DataPoint::x, and pappso::DataPoint::y.

Member Data Documentation

◆ m_arbitrary_minimum_mz

double pappso::FilterTandemDeisotope::m_arbitrary_minimum_mz = 200.0

private

Definition at line 88 of file filtertandemremovec13.h.

Referenced by filter().

◆ m_arbitrary_range_between_isotopes

double pappso::FilterTandemDeisotope::m_arbitrary_range_between_isotopes = 0.95