README.md in mspire-0.9.1 vs README.md in mspire-0.9.2
- old
+ new
@@ -123,15 +123,18 @@
Mspire::Mass::Subatomic::MONO[:electron]
```
### Isotopes and molecular formulas
+Uses Richard Neese biological isotope ratios by default. All other isotope information culled from NIST.
+
```ruby
require 'mspire/isotope'
isotopes = Mspire::Isotope::ISOTOPES # 288 isotopes
-hydrogen_isotopes = isotopes.select {|iso| iso.element == :h }
+# same as Mspire::Isotope::Neese::ISOTOPES ; compare to Mspire::Isotope::NIST::ISOTOPES
+hydrogen_isotopes = isotopes.select {|iso| iso.element == :H }
-c12 = Mspire::Isotope::BY_ELEMENT[:c].first
+c12 = Mspire::Isotope::BY_ELEMENT[:C].first
c12.atomic_number # also: mass_number atomic_mass relative_abundance average_mass
c12.mono # => true (this is the monoisotopic isotope)
require 'mspire/molecular_formula' # requires fftw gem
propane = Mspire::MolecularFormula['C3H8']