mass.rb in mspire-0.6.7

- old
+ new

@@ -1,6 +1,5 @@
-
 module MS
   module Mass
 
     # takes a molecular formula in this format: C2BrH12O
     def self.formula_to_exact_mass(formula)
@@ -37,9 +36,10 @@
       'h+' => 1.00727646677,
       'h' => 1.007825035,  # +
       'h2o' => 18.0105647,
       'oh' => 17.002739665,
       'e' => 0.0005486,
+      'se' => 79.9165196
     }
     AVG_STR = {
       'h+' => 1.007276, # using Mascot_H_plus mass (is this right for AVG??)
       'h' => 1.00794,
       'h2o' => 18.01528, 