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']