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- Add examples on isotopes (including deuterium) can be used with
calculateMass (issue #81)
- Add functions to compute quality check of the data (issue #77
- Add functions to enable linear model-based adjustment of (LC-MS derived) abundance matrices (issue #75).
- Add function
mclosest (issue #20).
-
isotopologues checks if provided m/z values are increasingly ordered.
-
countElements returns NA for invalid elements instead of silently dropping them ( PR #65).
-
countElements, subtractElements and addElements returns NA if an input arguments is NA (issue #61, PR #62).
-
substractElements drops elements with zero counts (issue #57).
- Add functions
formula2mz, adductFormula and multiplyElements (issue #55).
- Support for heavy isotopes in
countElements/pasteElements/calculateMass (issue #53).
- Fix bug in
containsElements function (issue #51).
- Add functions for Kendrick mass defects.
- Add
calculateMass function.
- Vectorized versions for chemical mass functions.
- Function for conversion of migration time to effective mobility in CE-MS.
- Add isotope detection functionality.
- Add isotope detection functionality.
- Add already charged adduct/ion to the adduct definition.
- Add
correctRindex function.
- Add
isotopologue function to group isotopologues in MS spectra.
- Add
[M+H-2(H2O)]+ adduct definition.
- Add package vignette and prepare for Bioconductor submission.
- Add
internalStandards and internalStandardsNames functions.
- 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.
- Vectorize
mass2mz and mz2mass and additional performance improvement.
- 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.
