NEWS.md

In wmoldham/mzrtools: Make Molecular Formulas Useful for Mass Spectrometry Applications

mzrtools 0.0.1

• Added NEWS.md to track changes to the package.
• Added mz_atomize function to parse molecular formulas.
• Added mz_iso_list to enumerate possible isotope combinations.
• Added mz_calculate to calculate molecular masses.
• Added mz_iso_annotate to add mass or m/z information to isotope lists.
• Added mz_iso_target to identify isotopes of interest based on molecule and tracer.
• Added mz_iso_resolve to remove isotopes from the list that are resolved by m/z.
• Added mz_iso_quant to calculate isotope probabilities and aggregate by on m/z resolution.
• Added mz_iso_correct to calculate the corrected mass isotopomer distribution.

wmoldham/mzrtools documentation built on Oct. 26, 2020, 2:40 p.m.