princelab/mspire-molecular_formula
mspire library to handle molecular formulas (including an optional charge state), complete with relevant chemical properties such as mass, m/z, and isotope distribution.
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Discovered Oct 1, 2026
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.
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princelab/mspire-mass
mspire library holding constants for mass lookup
princelab/mspire-isotope
mspire library that can retrieve (from NIST) and yield element isotope information. Uses Neese biological ratios by default.
princelab/emass
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.