Skip to content

Releases: odisce/Spec2Annot

v1.0.0

08 Feb 08:15

Choose a tag to compare

Stable v1.0.0
Access to adduct, losses, isotopes and charges tables
Readme completed with examples
Fully tested

v0.2.0-alpha

29 Jan 15:13

Choose a tag to compare

Initial release with:

  • table with elements, losses, adducts, charges and isotopes
  • functions to parse formula, ion notations, html and latex notations
  • C++ function to search the elemental composition from a mass (using a restricted set of elements or not)
  • Full unit test
  • Companion functions to calculates masses, ions, deviations

To do:

  • Add functions for untargeted search
  • Add functions to annotate fragmentation spectra
  • Vignettes