NEWS

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MetaboCoreUtils 1.21

Changes in 1.21.1

• Add adductCharge() and standardizeSingleCharge() functions.

MetaboCoreUtils 1.19

Changes in 1.19.3

• Add functionality to translate between naming schemes used by different software.

Changes in 1.19.2

• Add beta_values() function for chromatographic peak quality assessment.

Changes in 1.19.1

• Update unit tests to replace deprecated functions.

MetaboCoreUtils 1.17

Changes in 1.17.1

• Fix adductFormula() for negative adducts. and added respective unit test.

MetaboCoreUtils 1.13

Changes in 1.13.1

• Complete unit tests.

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.