mspire-lipidomics 0.1.4 → 0.1.5
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- data/VERSION +1 -1
- data/mspire-lipidomics.gemspec +5 -4
- data/script/find_nearest_lipid.rb +3 -1
- metadata +1 -1
data/VERSION
CHANGED
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@@ -1 +1 @@
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1
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-
0.1.
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1
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+
0.1.5
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data/mspire-lipidomics.gemspec
CHANGED
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@@ -5,7 +5,7 @@
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5
5
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6
6
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Gem::Specification.new do |s|
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7
7
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s.name = "mspire-lipidomics"
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8
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-
s.version = "0.1.
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8
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+
s.version = "0.1.5"
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9
9
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10
10
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s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
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11
11
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s.authors = ["John T. Prince"]
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@@ -36,6 +36,7 @@ Gem::Specification.new do |s|
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36
36
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"lib/mspire/lipid/search/probability_distribution.rb",
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37
37
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"lib/mspire/lipid/search/query.rb",
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38
38
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"lib/mspire/lipid_maps.rb",
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39
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+
"mspire-lipidomics.gemspec",
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39
40
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"scratch/OBConversion_methods.txt",
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40
41
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"scratch/atom_methods.txt",
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41
42
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"scratch/bond_methods.txt",
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@@ -63,20 +64,20 @@ Gem::Specification.new do |s|
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63
64
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64
65
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if Gem::Version.new(Gem::VERSION) >= Gem::Version.new('1.2.0') then
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65
66
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s.add_runtime_dependency(%q<mspire>, [">= 0.7.8"])
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66
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-
s.add_development_dependency(%q<rubabel>= 0.1.0
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67
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+
s.add_development_dependency(%q<rubabel>, [">= 0.1.0"])
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67
68
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s.add_development_dependency(%q<rspec>, ["~> 2.3.0"])
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68
69
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s.add_development_dependency(%q<jeweler>, ["~> 1.6.4"])
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69
70
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s.add_development_dependency(%q<rcov>, [">= 0"])
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70
71
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else
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71
72
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s.add_dependency(%q<mspire>, [">= 0.7.8"])
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72
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-
s.add_dependency(%q<rubabel>= 0.1.0
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73
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+
s.add_dependency(%q<rubabel>, [">= 0.1.0"])
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73
74
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s.add_dependency(%q<rspec>, ["~> 2.3.0"])
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74
75
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s.add_dependency(%q<jeweler>, ["~> 1.6.4"])
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75
76
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s.add_dependency(%q<rcov>, [">= 0"])
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76
77
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end
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77
78
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else
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78
79
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s.add_dependency(%q<mspire>, [">= 0.7.8"])
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79
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-
s.add_dependency(%q<rubabel>= 0.1.0
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80
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+
s.add_dependency(%q<rubabel>, [">= 0.1.0"])
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80
81
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s.add_dependency(%q<rspec>, ["~> 2.3.0"])
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81
82
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s.add_dependency(%q<jeweler>, ["~> 1.6.4"])
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82
83
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s.add_dependency(%q<rcov>, [">= 0"])
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@@ -105,10 +105,12 @@ actual_mzs.each do |exp_mz|
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105
105
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starting_i = range.begin if opts[:lower_bound]
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106
106
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107
107
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closest = ions[range].sort_by {|ion| [(ion.mz - exp_mz).abs, ion.mz] }
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|
108
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+
row = [exp_mz]
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108
109
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closest[0,opts[:top_n]].each_with_index do |ion,i|
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109
110
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rank = i + 1
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110
111
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ppm = ((exp_mz - ion.mz) / ion.mz) * 1e6
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111
112
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lipid = ion.lipid
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112
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-
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113
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+
row.push( rank, ppm, ppm.abs, lipid.category, lipid.lm_id, lipid.common_name, ion.modifications.map(&:charged_formula).join(", ") )
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113
114
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end
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115
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+
puts row.join("\t")
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114
116
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end
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