lib/ms/mass.rb in mspire-0.6.1 vs lib/ms/mass.rb in mspire-0.6.2

- old
+ new

@@ -14,10 +14,11 @@ pairs.map do |pair| MONO[pair.first.downcase] * pair.last end.reduce(:+) end + ELECTRON = 0.0005486 # www.mikeblaber.org/oldwine/chm1045/notes/Atoms/.../Atoms03.htm H_PLUS = 1.00727646677 # + http://www.unimod.org/masses.html MONO_STR = { 'c' => 12.0, # + 'br' => 78.9183361, # + @@ -35,9 +36,10 @@ 'i' => 126.904473, # + 'h+' => 1.00727646677, 'h' => 1.007825035, # + 'h2o' => 18.0105647, 'oh' => 17.002739665, + 'e' => 0.0005486, } AVG_STR = { 'h+' => 1.007276, # using Mascot_H_plus mass (is this right for AVG??) 'h' => 1.00794, 'h2o' => 18.01528,