mspire-isotope

Mspire::Isotope

mspire library that can retrieve (from NIST) and yield element isotope information. Uses Neese biological ratios by default.

Installation

gem install mspire-isotope

Usage

require 'mspire/isotope'

Note: by default Neese biological isotope abundance ratios are used so H, C, N, O, S have slightly different ratios than straight NIST ratios.

The Isotopes hashed by element

Mspire::Isotope::BY_ELEMENT
carbon_isotopes = Mspire::Isotope::NIST::BY_ELEMENT[:C]

An array of all isotopes

all_isotopes = Mspire::Isotope::ISOTOPES

Only the monoisotopic isotopes

(the monoisotopic isotope is the one with the highest relative abundance)

monoisotopic_isotopes = Mspire::Isotope::ISOTOPES.select(&:mono)

Convenience method for access by element

# find the lightest carbon isotope
isotope = Mspire::Isotope[:C]

# find the monoisotopic (i.e., most abundant isotope) of carbon
isotope = Mspire::Isotope[:C].find(&:mono)

Information available

c12 = Mspire::Isotope[:C][0]
c12.atomic_number # => 6
c12.element # => :C,
c12.mass_number # => 12,
c12.atomic_mass # => 12.0,
c12.relative_abundance # => 0.9891,
c12.average_mass # => 12.0107,
c12.mono # => true

c13 = Mspire::Isotope[:C][1]
...

Only use NIST data

by_element_hash = Mspire::Isotope::NIST::BY_ELEMENT
isotope_array = Mspire::Isotope::NIST::ISOTOPES

What about the convenience method? You set which element_hash you are using:

Mspire::Isotope[:C][0].relative_abundance  # => 0.9891
Mspire::Isotope.element_hash = Mspire::Isotope::NIST::BY_ELEMENT
Mspire::Isotope[:C][0].relative_abundance  # => 0.9893