ms-xcalibur 0.1.0
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- data/MIT-LICENSE +21 -0
- data/README +22 -0
- data/lib/ms/xcalibur/convert/dta_to_mgf.rb +88 -0
- data/lib/ms/xcalibur/convert/raw_to_dta.rb +143 -0
- data/lib/ms/xcalibur/convert/raw_to_mgf.rb +86 -0
- data/lib/ms/xcalibur/peak_file.rb +92 -0
- data/lib/ms/xcalibur/peakify.rb +65 -0
- data/tap.yml +0 -0
- metadata +80 -0
data/MIT-LICENSE
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Copyright (c) 2006-2008, Regents of the University of Colorado.
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Developer:: Simon Chiang, Biomolecular Structure Program, Hansen Lab
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Support:: CU Denver School of Medicine Deans Academic Enrichment Fund
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Permission is hereby granted, free of charge, to any person obtaining a copy of this
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software and associated documentation files (the "Software"), to deal in the Software
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without restriction, including without limitation the rights to use, copy, modify, merge,
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publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons
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to whom the Software is furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all copies or
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substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
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EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
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MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
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NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
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HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
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WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
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FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
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OTHER DEALINGS IN THE SOFTWARE.
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data/README
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= {Ms-Xcalibur}[http://mspire.rubyforge.org/projects/ms-xcalibur]
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An {Mspire}[http://mspire.rubyforge.org] library supporting {Xcalibur}[http://www.thermo.com/com/cda/product/detail/1,,1000001009250,00.html].
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== Description
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* Lighthouse[http://bahuvrihi.lighthouseapp.com/projects/16692-mspire/tickets]
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* Github[http://github.com/bahuvrihi/ms-xcalibur/tree/master]
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* {Google Group}[http://groups.google.com/group/mspire-forum]
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== Installation
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Ms-Xcalibur is available as a gem on RubyForge[http://rubyforge.org/projects/mspire]. Use:
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% gem install ms-xcalibur
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== Info
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Copyright (c) 2006-2008, Regents of the University of Colorado.
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Developer:: {Simon Chiang}[http://bahuvrihi.wordpress.com], {Biomolecular Structure Program}[http://biomol.uchsc.edu/], {Hansen Lab}[http://hsc-proteomics.uchsc.edu/hansenlab/]
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Support:: CU Denver School of Medicine Deans Academic Enrichment Fund
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Licence:: {MIT-Style}[link:files/MIT-LICENSE.html]
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require 'constants'
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module Ms
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module Xcalibur
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module Convert
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# :startdoc::manifest convert dta files to mgf format
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# Converts a set of .dta files (Sequest format) into an .mgf (Mascot format)
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# file. The conversion is straightforward.
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#
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# dta format:
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# [input_file.dta]
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# 353.128 1
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# 85.354 2.2
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# 87.302 2.8
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# ...
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#
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# mgf format:
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# [output_file.mgf]
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# BEGIN IONS
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# TITLE=input_file
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# CHARGE=1
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# PEPMASS=<calculated>
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# 85.354 2.2
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# 87.302 2.8
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# ...
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# END IONS
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#
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# The first line of the dta file specifies the M+H (mh) and charge state (z) of
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# the precursor ion. To convert this to PEPMASS, use (mh + (z-1) * H)/ z) where
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# H is the mass of a proton, ie hydrogen - electron. The mass of a proton is
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# calculated from the {constants}[bioactive.rubyforge.org/constants] gem to be
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# ~ 1.007276 Da
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#
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class DtaToMgf < Tap::FileTask
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include Constants::Libraries
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# Returns the unrounded mass of a proton (H - e) as calculated
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# from the {constants}[bioactive.rubyforge.org/constants] gem.
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config :proton_mass, Element['H'].mass - Particle['Electron'].mass, &c.num_or_nil # allows specification of an alternate proton mass
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def process(output_file, *inputs)
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return output_file if inputs.empty?
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dta_files = inputs.collect do |file|
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if File.directory?(file)
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Dir.glob(File.expand_path(File.join(file, "*.dta")))
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else
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raise "Not a .dta file: #{file}" unless file =~ /\.(dta)$/
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file
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end
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end
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prepare(output_file)
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File.open(output_file, "wb") do |target|
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h = proton_mass
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dta_files.flatten.each do |file|
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#log_basename(:merging, file)
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lines = File.read(file).split(/\r?\n/)
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# get the mh and z
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mh, z = lines.shift.split(/\s+/)
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mh = mh.to_f
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z = z.to_i
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# add a trailing empty line
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lines << ""
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# make the output
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target << %Q{BEGIN IONS
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TITLE=#{File.basename(file)}
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CHARGE=#{z}+
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PEPMASS=#{(mh + (z-1) * h)/ z}
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#{lines.join("\n")}
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END IONS
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}
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end
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end
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log(:made, output_file)
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output_file
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end
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end
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end
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end
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end
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module Ms
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module Xcalibur
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module Convert
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# :startdoc::manifest convert RAW files to dta format
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# Converts a .RAW file to dta files using extract_msn.exe
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#
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# extract_msn.exe is an Xcalibur/BioWorks tool that extracts spectra from .RAW
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# files into .dta (Sequest) format and must be installed for RawToDta to work.
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# RawToDta was developed against extract_msn version 4.0. You can check if
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# extract_msn is installed at the default location, as well as determine the
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# version of your executable using:
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#
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# % tap run -- xcalibur/convert/raw_to_dta --extract_msn_help
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#
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class RawToDta < Tap::FileTask
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config :extract_msn, 'C:\Xcalibur\System\Programs\extract_msn.exe' # the full path to the extract_msn executable
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config :first_scan, nil, &c.integer_or_nil # (-F)
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config :last_scan, nil, &c.integer_or_nil # (-L)
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config :lower_MW, nil, &c.num_or_nil # (-B)
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config :upper_MW, nil, &c.num_or_nil # (-T)
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config :precursor_mass_tol, 1.4, &c.num # (-M)
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config :num_allowed_intermediate_scans_for_grouping, 1, &c.integer # (-S)
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config :charge_state, nil, &c.integer_or_nil # (-C)
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config :num_required_group_scans, 1, &c.integer_or_nil # (-G)
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config :num_ions_required, 0, &c.integer_or_nil # (-I)
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config :intensity_threshold, nil, &c.integer_or_nil # (-E)
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config :use_unified_search_file, nil, &c.flag # (-U)
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config :subsequence, nil # (-Y)
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config :write_zta_files, nil, &c.flag # (-Z)
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config :perform_charge_calculations, nil, &c.flag # (-K)
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config :template_file, nil # (-O)
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config :options_string, nil # (-A)
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config :minimum_signal_to_noise, 3, &c.num # (-R)
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config :minimum_number_of_peaks, 5, &c.integer # (-r)
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config_attr(:extract_msn_help, nil, :arg_type => :flag) do |value| # Print the extract_msn help
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if value
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sh(extract_msn)
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exit
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end
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end
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CONFIG_MAP = [
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[:first_scan, 'F'],
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[:last_scan, 'L'],
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[:lower_MW, 'B'],
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[:upper_MW, 'T'],
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[:precursor_mass_tol, 'M'],
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[:num_allowed_intermediate_scans_for_grouping, 'S'],
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[:charge_state, 'C'],
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[:num_required_group_scans, 'G'],
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[:num_ions_required, 'I'],
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[:output_path, 'D'],
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[:intensity_threshold, 'E'],
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[:use_unified_search_file, 'U'],
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[:subsequence, 'Y'],
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[:write_zta_files, 'Z'],
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[:perform_charge_calculations, 'K'],
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[:template_file, 'O'],
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[:options_string, 'A'],
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[:minimum_signal_to_noise, 'R'],
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[:minimum_number_of_peaks, 'r']
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]
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# Expands the input path and converts all forward slashes (/)
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# to backslashes (\) to make it into a Windows-style path.
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def normalize(path)
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File.expand_path(path).gsub(/\//, "\\")
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end
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# Formats command options for extract_msn.exe using the current configuration.
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# Configurations are mapped to their single-letter keys using CONFIG_MAP.
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#
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# A default output_dir can be specified for when config[:output_path] is not
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# specified.
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def cmd_options(output_dir=nil)
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options = CONFIG_MAP.collect do |key, flag|
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value = (flag == "D" ? output_dir : config[key])
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next unless value
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# formatting consists of stringifying the value argument, or
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# in escaping the value if the arguement is a path
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formatted_value = case key
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when :use_unified_search_file, :perform_charge_calculations, :write_zta_files
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"" # no argument
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when :output_path, :template_file
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# path argument, escape
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"\"#{normalize value}\""
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else
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# number or string, simply stringify
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value.to_s
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end
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"-#{flag}#{formatted_value}"
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end
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options.compact.join(" ")
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end
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# Formats the extract_msn.exe command using the specified input_file,
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# and the current configuration. A default output directory can be
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# specified using output_dir; it will not override a configured output
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# directory.
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#
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# Note that output_dir should be an EXISTING filepath or relative
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# filepath. execute_msn.exe will not generate .dta files if the
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# output_dir doesn't exist.
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def cmd(input_file, output_dir=nil)
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args = []
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args << "\"#{normalize extract_msn}\""
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args << cmd_options(output_dir)
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args << "\"#{normalize input_file}\""
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args.join(' ')
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end
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def process(input_file, output_dir=nil)
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extname = File.extname(input_file)
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raise "Expected .RAW file: #{input_file}" unless extname =~ /\.RAW$/i
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# Target the output to a directory with the same basename
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# as the raw file, unless otherwise specified.
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output_dir = input_file.chomp(File.extname(input_file)) if output_dir == nil
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mkdir(output_dir)
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command = cmd(input_file, output_dir)
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log :sh, command
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if app.quiet
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capture_sh(command, true)
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else
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sh(command)
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puts "" # add extra line to make logging nice
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end
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# This may select additional .dta files that existed before raw_to_dta
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# TODO - maybe read lcq_dta for files?
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Dir.glob( File.expand_path(File.join(output_dir, "*.dta")) )
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end
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end
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end
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end
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end
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require 'ms/xcalibur/convert/raw_to_dta'
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require 'ms/xcalibur/convert/dta_to_mgf'
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module Ms
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module Xcalibur
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module Convert
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# :startdoc::manifest convert RAW files to mgf format
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# Extracts spectra from a .RAW file and formats them as mgf (Mascot
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# Generic Format). RawToMgf is a workflow that uses the RawToDta
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# and DtaToMgf tasks, and can be configured through these tasks
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# using the following configuration files:
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#
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# config/xcalibur/convert
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# |- raw_to_mgf.yml # configures RawToMgf
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# `- raw_to_mgf
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# |- raw_to_dta.yml # configures RawToDta
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# `- dta_to_mgf.yml # configures DtaToMgf
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#
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# Mgf files are named after the RAW file they represent; the group
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# merge file is named 'merge.mgf' although an alternate merge file
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# name can be specified in the options.
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#
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class RawToMgf < Tap::Task
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define :raw_to_dta, Xcalibur::Convert::RawToDta
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define :dta_to_mgf, Xcalibur::Convert::DtaToMgf
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define :cleanup do |raw_dir|
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log :rm, raw_dir
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# take this stepwise to be a little safer...
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FileUtils.rm Dir.glob(raw_dir + "/*.dta")
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FileUtils.rm ["#{raw_dir }/lcq_dta.txt", "#{raw_dir }/lcq_profile.txt"]
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FileUtils.rmdir raw_dir
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end
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config :merge_file, 'merge.mgf' # the group merge file
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config :merge_individual, true, &c.switch # merge the dta's for each RAW file
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config :merge_group, true, &c.switch # merge the dta's for all RAW files
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config :remove_dta_files, true, &c.switch # clean up dta files upon completion
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def workflow
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group_results = []
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raw_to_dta.on_complete do |_result|
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if merge_individual
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input_file = _result._original[0]
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output_file = File.join( File.dirname(merge_file), File.basename(input_file).chomp(File.extname(input_file)) + ".mgf")
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dta_to_mgf.execute(output_file, *_result._iterate)
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end
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# collect _results to determine when all the input
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# files have been processed by raw_to_dta
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group_results << _result
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# When all the input files have been converted, merge the
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# group and enque a task to cleanup the dta files, as specified.
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if group_results.length == @n_inputs
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if merge_group
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all_results = group_results.collect {|_result| _result._iterate }.flatten
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dta_to_mgf.execute(merge_file, *all_results)
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|
+
end
|
61
|
+
end
|
62
|
+
end
|
63
|
+
end
|
64
|
+
|
65
|
+
def process(*input_files)
|
66
|
+
@n_inputs = input_files.length
|
67
|
+
|
68
|
+
dta_dirs = []
|
69
|
+
input_files.each do |input_file|
|
70
|
+
dta_dir = File.basename(input_file).chomp(File.extname(input_file))
|
71
|
+
dta_dirs << dta_dir
|
72
|
+
raw_to_dta.execute(input_file, dta_dir)
|
73
|
+
end
|
74
|
+
|
75
|
+
if remove_dta_files
|
76
|
+
dta_dirs.each {|dir| cleanup.process(dir) }
|
77
|
+
end
|
78
|
+
|
79
|
+
@n_inputs = nil
|
80
|
+
nil
|
81
|
+
end
|
82
|
+
|
83
|
+
end
|
84
|
+
end
|
85
|
+
end
|
86
|
+
end
|
@@ -0,0 +1,92 @@
|
|
1
|
+
module Ms
|
2
|
+
module Xcalibur
|
3
|
+
# A simple representation of a peak file exported from Xcalibur Qual
|
4
|
+
# Browser (v 2.0). The expected format of a peak file is as shown below:
|
5
|
+
#
|
6
|
+
# [peak_file.txt]
|
7
|
+
# SPECTRUM - MS
|
8
|
+
# GSE_T29K_080703143635.raw
|
9
|
+
# ITMS + c ESI Full ms [300.00-2000.00]
|
10
|
+
# Scan #: 11
|
11
|
+
# RT: 0.07
|
12
|
+
# Data points: 1490
|
13
|
+
# Mass Intensity
|
14
|
+
# 300.516479 2000.0
|
15
|
+
# 301.392487 1000.0
|
16
|
+
# 302.465759 3000.0
|
17
|
+
# ...
|
18
|
+
#
|
19
|
+
# Any headers matching the pattern 'key: value' will be parsed as a
|
20
|
+
# header, while other lines (ex: SPECTRUM - MS) are parsed into the
|
21
|
+
# description.
|
22
|
+
#
|
23
|
+
class PeakFile
|
24
|
+
|
25
|
+
class << self
|
26
|
+
|
27
|
+
# Parses the input string into a PeakFile
|
28
|
+
def parse(str)
|
29
|
+
peak_file = PeakFile.new
|
30
|
+
mode = :header
|
31
|
+
str.each_line do |line|
|
32
|
+
case mode
|
33
|
+
when :header
|
34
|
+
|
35
|
+
case line
|
36
|
+
when /^(.*?): (.*)$/
|
37
|
+
peak_file.headers[$1] = $2.strip
|
38
|
+
when /Mass\sIntensity/
|
39
|
+
mode = :data
|
40
|
+
else
|
41
|
+
peak_file.desc << line.strip
|
42
|
+
end
|
43
|
+
|
44
|
+
when :data
|
45
|
+
peak_file.data << line.split(/\s/).collect {|mz| mz.to_f }
|
46
|
+
end
|
47
|
+
end
|
48
|
+
|
49
|
+
peak_file
|
50
|
+
end
|
51
|
+
end
|
52
|
+
|
53
|
+
# The order of headers observed in export files
|
54
|
+
HEADER_ORDER = [
|
55
|
+
"Scan #",
|
56
|
+
"RT",
|
57
|
+
"Mass defect",
|
58
|
+
"Data points"
|
59
|
+
]
|
60
|
+
|
61
|
+
# An array of description lines
|
62
|
+
attr_accessor :desc
|
63
|
+
|
64
|
+
# A hash of headers
|
65
|
+
attr_accessor :headers
|
66
|
+
|
67
|
+
# An array of (mz, intensity) values
|
68
|
+
attr_accessor :data
|
69
|
+
|
70
|
+
def initialize(desc=[], headers={}, data=[])
|
71
|
+
@desc = desc
|
72
|
+
@headers = headers
|
73
|
+
@data = data
|
74
|
+
end
|
75
|
+
|
76
|
+
# Recreates the peak file
|
77
|
+
def to_s(sep="\r\n")
|
78
|
+
lines = desc +
|
79
|
+
HEADER_ORDER.collect do |key|
|
80
|
+
next nil unless headers.has_key?(key)
|
81
|
+
"#{key}: #{headers[key]}"
|
82
|
+
end.compact +
|
83
|
+
["Mass\tIntensity"] +
|
84
|
+
data.collect do |point|
|
85
|
+
point.join("\t")
|
86
|
+
end
|
87
|
+
|
88
|
+
lines.join(sep) + sep
|
89
|
+
end
|
90
|
+
end
|
91
|
+
end
|
92
|
+
end
|
@@ -0,0 +1,65 @@
|
|
1
|
+
require 'ms/xcalibur/peak_file'
|
2
|
+
|
3
|
+
module Ms
|
4
|
+
module Xcalibur
|
5
|
+
# :startdoc::manifest adds graph data to an exported peak file
|
6
|
+
# Peakify adds points to signify the relative intensity
|
7
|
+
# (ie the rounded intensity/max_intensity) of peaks in
|
8
|
+
# an exported peak list. This can be useful as a visual aid.
|
9
|
+
#
|
10
|
+
# [a_sample_result.txt]
|
11
|
+
# SPECTRUM - MS
|
12
|
+
# GSE_T29K_080703143635.raw
|
13
|
+
# ITMS + c ESI Full ms [300.00-2000.00]
|
14
|
+
# Scan #: 11
|
15
|
+
# RT: 0.07
|
16
|
+
# Data points: 1490
|
17
|
+
# Mass Intensity
|
18
|
+
# 300.516479 2000.0 .................................
|
19
|
+
# 301.392487 1000.0 .................
|
20
|
+
# 302.465759 3000.0 ..................................................
|
21
|
+
# ...
|
22
|
+
#
|
23
|
+
# Options can be specified to filter out points within a
|
24
|
+
# range of relative intensities. Peakify can handle exported
|
25
|
+
# peak lists from Xcalibur Qual Browser (v 2.0).
|
26
|
+
#
|
27
|
+
class Peakify < Tap::FileTask
|
28
|
+
|
29
|
+
config :point_char, '.' # a character used for each intensity point
|
30
|
+
config :min, 0, &c.num # min relative intenisty
|
31
|
+
config :max, 100, &c.num # max relative intenisty
|
32
|
+
config :sort, false, &c.flag # sort by intensity
|
33
|
+
|
34
|
+
def process(source, target=basepath(source, 'peaks.txt'))
|
35
|
+
prepare(target)
|
36
|
+
|
37
|
+
# now perform the task...
|
38
|
+
peak_file = PeakFile.parse File.read(source)
|
39
|
+
max_intensity = peak_file.data.inject(0) do |max, (mz, intensity)|
|
40
|
+
intensity > max ? intensity : max
|
41
|
+
end
|
42
|
+
|
43
|
+
range = min..max
|
44
|
+
peak_file.data = peak_file.data.collect do |(mz, intensity)|
|
45
|
+
percent = (intensity / max_intensity * 100)
|
46
|
+
next unless range.include?(percent)
|
47
|
+
|
48
|
+
[mz, intensity, point_char * percent.round]
|
49
|
+
end.compact
|
50
|
+
|
51
|
+
if sort
|
52
|
+
peak_file.data = peak_file.data.sort_by do |(mz, intensity)|
|
53
|
+
intensity
|
54
|
+
end.reverse
|
55
|
+
end
|
56
|
+
|
57
|
+
File.open(target, "wb") do |file|
|
58
|
+
file << peak_file.to_s
|
59
|
+
end
|
60
|
+
|
61
|
+
target
|
62
|
+
end
|
63
|
+
end
|
64
|
+
end
|
65
|
+
end
|
data/tap.yml
ADDED
File without changes
|
metadata
ADDED
@@ -0,0 +1,80 @@
|
|
1
|
+
--- !ruby/object:Gem::Specification
|
2
|
+
name: ms-xcalibur
|
3
|
+
version: !ruby/object:Gem::Version
|
4
|
+
version: 0.1.0
|
5
|
+
platform: ruby
|
6
|
+
authors:
|
7
|
+
- Simon Chiang
|
8
|
+
autorequire:
|
9
|
+
bindir: bin
|
10
|
+
cert_chain: []
|
11
|
+
|
12
|
+
date: 2008-12-03 00:00:00 -07:00
|
13
|
+
default_executable:
|
14
|
+
dependencies:
|
15
|
+
- !ruby/object:Gem::Dependency
|
16
|
+
name: tap
|
17
|
+
type: :runtime
|
18
|
+
version_requirement:
|
19
|
+
version_requirements: !ruby/object:Gem::Requirement
|
20
|
+
requirements:
|
21
|
+
- - ">="
|
22
|
+
- !ruby/object:Gem::Version
|
23
|
+
version: "0.11"
|
24
|
+
version:
|
25
|
+
- !ruby/object:Gem::Dependency
|
26
|
+
name: constants
|
27
|
+
type: :runtime
|
28
|
+
version_requirement:
|
29
|
+
version_requirements: !ruby/object:Gem::Requirement
|
30
|
+
requirements:
|
31
|
+
- - ">="
|
32
|
+
- !ruby/object:Gem::Version
|
33
|
+
version: "0.1"
|
34
|
+
version:
|
35
|
+
description:
|
36
|
+
email: simon.a.chiang@gmail.com
|
37
|
+
executables: []
|
38
|
+
|
39
|
+
extensions: []
|
40
|
+
|
41
|
+
extra_rdoc_files:
|
42
|
+
- README
|
43
|
+
- MIT-LICENSE
|
44
|
+
files:
|
45
|
+
- lib/ms/xcalibur/convert/dta_to_mgf.rb
|
46
|
+
- lib/ms/xcalibur/convert/raw_to_dta.rb
|
47
|
+
- lib/ms/xcalibur/convert/raw_to_mgf.rb
|
48
|
+
- lib/ms/xcalibur/peak_file.rb
|
49
|
+
- lib/ms/xcalibur/peakify.rb
|
50
|
+
- tap.yml
|
51
|
+
- README
|
52
|
+
- MIT-LICENSE
|
53
|
+
has_rdoc: true
|
54
|
+
homepage: http://mspire.rubyforge.org/projects/ms-xcalibur/
|
55
|
+
post_install_message:
|
56
|
+
rdoc_options: []
|
57
|
+
|
58
|
+
require_paths:
|
59
|
+
- lib
|
60
|
+
required_ruby_version: !ruby/object:Gem::Requirement
|
61
|
+
requirements:
|
62
|
+
- - ">="
|
63
|
+
- !ruby/object:Gem::Version
|
64
|
+
version: "0"
|
65
|
+
version:
|
66
|
+
required_rubygems_version: !ruby/object:Gem::Requirement
|
67
|
+
requirements:
|
68
|
+
- - ">="
|
69
|
+
- !ruby/object:Gem::Version
|
70
|
+
version: "0"
|
71
|
+
version:
|
72
|
+
requirements: []
|
73
|
+
|
74
|
+
rubyforge_project: mspire
|
75
|
+
rubygems_version: 1.3.1
|
76
|
+
signing_key:
|
77
|
+
specification_version: 2
|
78
|
+
summary: An Mspire library supporting Xcalibur.
|
79
|
+
test_files: []
|
80
|
+
|