princelab/ruby-emass
A pure ruby implementation of the Perttu Haimi's implementation of the Rockwood & Haimi 2006 JASMS "Efficient Calculation of Accurate Masses of Isotopic Peaks" method.
A copy of Perttu Haimi's implementation of the Rockwood & Haimi 2006 JASMS "Efficient Calculation of Accurate Masses of Isotopic Peaks" method. Includes some fixes which are tracked via version control.
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A pure ruby implementation of the Perttu Haimi's implementation of the Rockwood & Haimi 2006 JASMS "Efficient Calculation of Accurate Masses of Isotopic Peaks" method.
mspire library to handle molecular formulas (including an optional charge state), complete with relevant chemical properties such as mass, m/z, and isotope distribution.
mspire library holding constants for mass lookup
mspire library that can retrieve (from NIST) and yield element isotope information. Uses Neese biological ratios by default.