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,