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Changelog

Source: NEWS.md

MetaboCoreUtils 1.11

MetaboCoreUtils 1.11.3

  • Add examples on isotopes (including deuterium) can be used with calculateMass (issue #81)

MetaboCoreUtils 1.11.2

  • Add functions to compute quality check of the data (issue #77

MetaboCoreUtils 1.11.1

  • Add functions to enable linear model-based adjustment of (LC-MS derived) abundance matrices (issue #75).

MetaboCoreUtils 1.9

MetaboCoreUtils 1.9.4

  • Add function mclosest (issue #20).

MetaboCoreUtils 1.9.3

  • isotopologues checks if provided m/z values are increasingly ordered.

MetaboCoreUtils 1.9.2

  • countElements returns NA for invalid elements instead of silently dropping them ( PR #65).

MetaboCoreUtils 1.9.1

  • countElements, subtractElements and addElements returns NA if an input arguments is NA (issue #61, PR #62).

MetaboCoreUtils 1.5

MetaboCoreUtils 1.5.2

  • substractElements drops elements with zero counts (issue #57).

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.