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MetaboCoreUtils 1.5

MetaboCoreUtils 1.5.1

  • Add functions formula2mz, adductFormula and multiplyElements (issue #55).

MetaboCoreutils 1.3

MetaboCoreUtils 1.3.8

  • Support for heavy isotopes in countElements/pasteElements/calculateMass (issue #53).

MetaboCoreUtils 1.3.7

  • Fix bug in containsElements function (issue #51).

MetaboCoreUtils 1.3.6

  • Add functions for Kendrick mass defects.

MetaboCoreUtils 1.3.5

  • Add missing unit tests.

MetaboCoreUtils 1.3.4

  • Add calculateMass function.

MetaboCoreUtils 1.3.3

  • Vectorized versions for chemical mass functions.

MetaboCoreUtils 1.3.2

  • Function for conversion of migration time to effective mobility in CE-MS.

MetaboCoreUtils 1.3.1

  • Add isotope detection functionality.

MetaboCoreutils 1.1

MetaboCoreUtils 1.1.3

  • Add isotope detection functionality.

MetaboCoreUtils 1.1.2

  • Add already charged adduct/ion to the adduct definition.

MetaboCoreUtils 1.1.1

  • Add correctRindex function.
  • Add isotopologue function to group isotopologues in MS spectra.

MetaboCoreutils 0.99

MetaboCoreUtils 0.99.1

  • Add [M+H-2(H2O)]+ adduct definition.

MetaboCoreUtils 0.99.0

  • Add package vignette and prepare for Bioconductor submission.

MetaboCoreutils 0.0

MetaboCoreUtils 0.0.3

  • Add internalStandards and internalStandardsNames functions.

MetaboCoreUtils 0.0.3

  • Refactor mass2mz and mz2mass to support calculation of multiple adducts for multiple input values as well as user defined adduct definition.
  • Add functions adducts to return a data.frame with the (built-in) adduct definitions.

MetaboCoreUtils 0.0.2

  • Vectorize mass2mz and mz2mass and additional performance improvement.

MetaboCoreUtils 0.0.1

  • Add utility functions to work with chemical formulas: pasteElements, countElements and standardizeFormula.
  • Add utility functions to convert between m/z and monoisotopic masses based on provided ion adduct information.