mspire

Tools for working with mass spectrometry data in ruby.

Examples

mzml

require 'ms/mzml'

MS::Mzml.open("somefile.mzml") do |mzml|
  spectrum = mzml[0]   # the first spectrum ( same as mzml.spectrum(0) )
  spectrum = mzml["controllerType=0 controllerNumber=1 scan=2"]  # query by id string
  mzml.spectrum_from_scan_num(23) # raises ScanNumbersNotFound or ScanNumbersNotUnique errors if problems
end

require 'ms/mass/aa'

MS::Mass::AA::MONO['A'] # or access by symbol

Copyright

See LICENSE (MIT)