rformassspectrometry/metabocoreutils issues and pull requests

#84 - [Feature request] Support for calculating isotope patterns

Issue - State: open - Opened by toxintoxin 6 months ago - 4 comments

#82 - fix: add examples for calculateMass with isotopes (issue #81)

Pull Request - State: closed - Opened by jorainer 8 months ago - 1 comment

#81 - add possibility to use deuterium to "calculateMass()"

Issue - State: closed - Opened by mar-garcia 8 months ago - 5 comments

#80 - replace zzz

Pull Request - State: closed - Opened by jamesjiadazhan 10 months ago

#79 - Phili

Pull Request - State: closed - Opened by philouail 11 months ago - 2 comments
Labels: enhancement

#78 - Add linear model-based normalization functions

Pull Request - State: closed - Opened by jorainer 12 months ago

#77 - Add functions that allow to pre-filter features

Issue - State: closed - Opened by jorainer 12 months ago - 14 comments

#76 - Adding more digits after the decimal

Issue - State: closed - Opened by Marievlm 12 months ago - 1 comment

#75 - Add functions to perform normalization

Issue - State: closed - Opened by jorainer about 1 year ago - 1 comment
Labels: enhancement

#74 - guidance request

Issue - State: open - Opened by cbroeckl about 1 year ago - 1 comment

#73 - Function to merge/reduce overlapping ranges

Issue - State: open - Opened by jorainer about 1 year ago
Labels: enhancement

#72 - Merging main to my branch so I can have to recent updates

Pull Request - State: closed - Opened by philouail about 1 year ago

#71 - addition mclosest

Pull Request - State: closed - Opened by philouail about 1 year ago

#70 - addition of mclosest function

Pull Request - State: closed - Opened by philouail about 1 year ago

#69 - Small refactoring of the mclosest and the isotopologues function

Pull Request - State: closed - Opened by jorainer about 1 year ago

#68 - fix: isotopologues to check for ordered m/z values

Pull Request - State: closed - Opened by jorainer about 1 year ago

#68 - fix: isotopologues to check for ordered m/z values

Pull Request - State: closed - Opened by jorainer about 1 year ago

#67 - isotopologues silently fails if m/z values are not sorted

Issue - State: closed - Opened by jorainer about 1 year ago - 1 comment
Labels: bug

#66 - containElements returns TRUE for invalid elements

Pull Request - State: closed - Opened by sgibb over 1 year ago - 2 comments

#66 - containElements returns TRUE for invalid elements

Pull Request - State: closed - Opened by sgibb over 1 year ago - 2 comments

#65 - refactor: countElements returns NA if an element is invalid instead of dropping it

Pull Request - State: closed - Opened by sgibb over 1 year ago - 1 comment

#65 - refactor: countElements returns NA if an element is invalid instead of dropping it

Pull Request - State: closed - Opened by sgibb over 1 year ago - 1 comment

#64 - invalid elements/isotopes in countElements

Issue - State: closed - Opened by sgibb over 1 year ago - 3 comments
Labels: question

#64 - invalid elements/isotopes in countElements

Issue - State: closed - Opened by sgibb over 1 year ago - 3 comments
Labels: question

#63 - containsElements("H2O", "Z") returns TRUE

Issue - State: closed - Opened by sgibb over 1 year ago - 3 comments
Labels: bug

#63 - containsElements("H2O", "Z") returns TRUE

Issue - State: closed - Opened by sgibb over 1 year ago - 3 comments
Labels: bug

#62 - feat: accept NA in countElements; see #61

Pull Request - State: closed - Opened by sgibb over 1 year ago - 2 comments

#62 - feat: accept NA in countElements; see #61

Pull Request - State: closed - Opened by sgibb over 1 year ago - 2 comments

#61 - substractElements handling of NA values

Issue - State: closed - Opened by ThorstenGravert over 1 year ago - 2 comments

#61 - substractElements handling of NA values

Issue - State: closed - Opened by ThorstenGravert over 1 year ago - 2 comments

#60 - ci: update branches

Pull Request - State: closed - Opened by jorainer over 1 year ago

#60 - ci: update branches

Pull Request - State: closed - Opened by jorainer over 1 year ago

#59 - `calculateMass`: clarify or enhance behaviour for charged formulas

Issue - State: open - Opened by meowcat almost 2 years ago - 8 comments

#59 - `calculateMass`: clarify or enhance behaviour for charged formulas

Issue - State: open - Opened by meowcat almost 2 years ago - 8 comments

#58 - refactor: drop elements with zero counts (fix #57)

Pull Request - State: closed - Opened by sgibb over 2 years ago

#58 - refactor: drop elements with zero counts (fix #57)

Pull Request - State: closed - Opened by sgibb over 2 years ago

#57 - Drop elements with element count 0

Issue - State: closed - Opened by jorainer over 2 years ago

#56 - PR: add formula2mz, adductFormula and multiplyElements

Pull Request - State: closed - Opened by RogerGinBer over 2 years ago

#56 - PR: add formula2mz, adductFormula and multiplyElements

Pull Request - State: closed - Opened by RogerGinBer over 2 years ago

#55 - Create a formula2mz function

Issue - State: closed - Opened by RogerGinBer over 2 years ago - 1 comment

#55 - Create a formula2mz function

Issue - State: closed - Opened by RogerGinBer over 2 years ago - 1 comment

#54 - heavy isotopes support

Pull Request - State: closed - Opened by sgibb over 2 years ago
Labels: enhancement

#54 - heavy isotopes support

Pull Request - State: closed - Opened by sgibb over 2 years ago
Labels: enhancement

#53 - heavy isotope recognition

Issue - State: closed - Opened by cbroeckl over 2 years ago - 13 comments

#53 - heavy isotope recognition

Issue - State: closed - Opened by cbroeckl over 2 years ago - 13 comments

#52 - Update chemFormula.R, fixing #51

Pull Request - State: closed - Opened by meowcat almost 3 years ago - 2 comments

#52 - Update chemFormula.R, fixing #51

Pull Request - State: closed - Opened by meowcat almost 3 years ago - 2 comments

#51 - `containsElements`

Issue - State: closed - Opened by meowcat almost 3 years ago - 1 comment

#51 - `containsElements`

Issue - State: closed - Opened by meowcat almost 3 years ago - 1 comment

#50 - added functions to work with Kendrick mass defects

Pull Request - State: closed - Opened by michaelwitting almost 3 years ago

#50 - added functions to work with Kendrick mass defects

Pull Request - State: closed - Opened by michaelwitting almost 3 years ago

#50 - added functions to work with Kendrick mass defects

Pull Request - State: closed - Opened by michaelwitting almost 3 years ago

#49 - refactor: vectorize *Element functions

Pull Request - State: closed - Opened by sgibb almost 3 years ago - 1 comment

#48 - added calculation of exact masses

Pull Request - State: closed - Opened by michaelwitting almost 3 years ago - 2 comments

#47 - Function for conversion of migration time to effective mobility in CE-MS (Issue #41 )

Pull Request - State: closed - Opened by LiesaSalzer about 3 years ago - 6 comments

#46 - feat: add isotope function variant grouping substitutions

Pull Request - State: closed - Opened by jorainer about 3 years ago

#45 - Add alternative isotope grouping functions

Pull Request - State: closed - Opened by jorainer about 3 years ago

#44 - isotopologue functions updates

Pull Request - State: closed - Opened by andreavicini about 3 years ago - 8 comments

#43 - feat: add pre-charged compound to adduct definition

Pull Request - State: closed - Opened by jorainer about 3 years ago

#42 - Some unit tests for 'isotoplogues' function

Pull Request - State: closed - Opened by andreavicini over 3 years ago

#41 - Function for conversion of migration time to effective mobility in CE-MS

Issue - State: closed - Opened by michaelwitting over 3 years ago

#40 - addition of secondary correction for indexing

Pull Request - State: closed - Opened by michaelwitting over 3 years ago - 2 comments

#39 - Some modifications and expansion of the documentation

Pull Request - State: closed - Opened by jorainer over 3 years ago

#38 - isotope peaks detection function

Pull Request - State: closed - Opened by andreavicini over 3 years ago

#37 - added prototype retetion time indexing, solves #33

Pull Request - State: closed - Opened by michaelwitting over 3 years ago - 1 comment
Labels: enhancement

#36 - Add logo.png and update CI

Pull Request - State: closed - Opened by jorainer over 3 years ago

#35 - Adduct naming convention

Issue - State: open - Opened by michaelwitting almost 4 years ago

#34 - Add [M+H-2(H2O)]+ adduct

Pull Request - State: closed - Opened by jorainer almost 4 years ago - 8 comments

#33 - Retention time indexing for metabolomics

Issue - State: closed - Opened by michaelwitting almost 4 years ago - 2 comments

#32 - Submit package to Bioconductor

Issue - State: closed - Opened by jorainer almost 4 years ago - 1 comment

#31 - Add additional adducts

Pull Request - State: closed - Opened by jorainer almost 4 years ago - 1 comment

#30 - Refactor mass2mz and mz2mass as detailed in issue #29

Pull Request - State: closed - Opened by jorainer almost 4 years ago - 2 comments

#29 - mass2mz and mz2mass to support multiple adducts

Issue - State: closed - Opened by jorainer almost 4 years ago - 1 comment

#28 - List of commerical internal standard mixtures

Issue - State: closed - Opened by michaelwitting about 4 years ago - 8 comments

#27 - update on chemical formula mathematics

Pull Request - State: closed - Opened by michaelwitting about 4 years ago

#26 - added script for elements and isotopes

Pull Request - State: closed - Opened by michaelwitting over 4 years ago

#25 - update devel_michael with master

Pull Request - State: closed - Opened by michaelwitting over 4 years ago

#24 - refactor: vectorize mass2mz and mz2mass

Pull Request - State: closed - Opened by jorainer over 4 years ago

#23 - Use a data.frame of adduct definitions instead of a list of lists

Issue - State: closed - Opened by jorainer over 4 years ago - 6 comments

#22 - Change to Bioc-check github action

Pull Request - State: closed - Opened by jorainer over 4 years ago

#21 - Actions R version

Issue - State: closed - Opened by lgatto over 4 years ago - 2 comments

#20 - closest for m/z - RT pair

Issue - State: closed - Opened by michaelwitting over 4 years ago - 7 comments
Labels: enhancement

#19 - Sticker

Issue - State: closed - Opened by jorainer over 4 years ago - 3 comments

#18 - Devel michael

Pull Request - State: closed - Opened by michaelwitting over 4 years ago - 1 comment

#17 - update devel_michael branch with master

Pull Request - State: closed - Opened by michaelwitting over 4 years ago - 1 comment

#16 - updated functions for chemical formulas + unit tests

Pull Request - State: closed - Opened by michaelwitting over 4 years ago

#15 - Some updates to continuous integration

Pull Request - State: closed - Opened by jorainer over 4 years ago

#14 - Add missing documentation and fix continuous integration

Pull Request - State: closed - Opened by jorainer over 4 years ago - 1 comment

#13 - added first version of chemical formula parsing , incl. unit tests

Pull Request - State: closed - Opened by michaelwitting over 4 years ago - 2 comments

#12 - Formula functions and adduct formula generation

Issue - State: open - Opened by michaelwitting over 4 years ago - 11 comments
Labels: enhancement

#11 - refactor: minor code and documentation changes

Pull Request - State: closed - Opened by jorainer over 4 years ago - 1 comment

#10 - isotope detection

Issue - State: closed - Opened by jorainer over 4 years ago - 5 comments

#9 - Define function to group m/z values based on expected differences

Issue - State: open - Opened by jorainer over 4 years ago

#8 - update from master

Pull Request - State: closed - Opened by michaelwitting over 4 years ago

#7 - Requested changes

Pull Request - State: closed - Opened by michaelwitting over 4 years ago - 3 comments

#6 - Add the matchSimilar function

Pull Request - State: closed - Opened by jorainer over 4 years ago - 7 comments

#5 - cleaned repo and created adducts.R

Pull Request - State: closed - Opened by michaelwitting over 4 years ago - 4 comments

#4 - Add DESCRIPTION

Pull Request - State: closed - Opened by jorainer over 4 years ago

#3 - Transfer adduct definitions

Issue - State: open - Opened by jorainer over 4 years ago - 15 comments

#2 - initial commit with functions from metabolomicsUtils

Pull Request - State: closed - Opened by michaelwitting over 4 years ago

GitHub / rformassspectrometry/metabocoreutils issues and pull requests