mass distribution vector (MDV) calculations #1

[dmccloskey]

Port and refactor of existing python module for targeted MDV calculations by LC-MS/MS and GC-MS MDV class for storing mass distribution vectors

Outline of the MDV class:

MDV

attributes:

• componentname
• componentformula
• exact_massvector
• unit_massvector
• intensityvector
• theoretical_intensityvector
• units_ = normMax or normSum

  members:

• convertIntensitiesToNormMax()
• convertIntensitiesToNormSum()
• generateTheoreticalIntensityVector()
  • refactor of report_fragmentSpectrum
• double getIntensityByMass(unit_mass)
• compareSpectrumToTheoretical()
  • refactor of compare_peakSpectrum_normMax and compare_peakSpectrum_normSum
• calculateSpectrumAccuracy()
  • refactor of calculate_fragmentSpectrumAccuracy (is this a duplicate of compare_peakSpectrum_normMax?

[dmccloskey]

Douglas can provide:

• input files
• command line to run the code