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rformassspectrometry
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MetaboCoreUtils
Core utilities for metabolomics.
https://rformassspectrometry.github.io/MetaboCoreUtils/index.html
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[Feature request] Support for calculating isotope patterns
#84
toxintoxin
opened
1 month ago
4
fix: add examples for calculateMass with isotopes (issue #81)
#82
jorainer
closed
2 months ago
1
add possibility to use deuterium to "calculateMass()"
#81
mar-garcia
closed
2 months ago
5
replace zzz
#80
jamesjiadazhan
closed
5 months ago
0
Phili
#79
philouail
closed
5 months ago
2
Add linear model-based normalization functions
#78
jorainer
closed
6 months ago
0
Add functions that allow to pre-filter features
#77
jorainer
closed
2 months ago
14
Adding more digits after the decimal
#76
Marievlm
closed
6 months ago
1
Add functions to perform normalization
#75
jorainer
closed
5 months ago
1
guidance request
#74
cbroeckl
opened
8 months ago
1
Function to merge/reduce overlapping ranges
#73
jorainer
opened
8 months ago
0
Merging main to my branch so I can have to recent updates
#72
philouail
closed
8 months ago
0
addition mclosest
#71
philouail
closed
9 months ago
0
addition of mclosest function
#70
philouail
closed
9 months ago
0
Small refactoring of the mclosest and the isotopologues function
#69
jorainer
closed
9 months ago
0
fix: isotopologues to check for ordered m/z values
#68
jorainer
closed
9 months ago
0
isotopologues silently fails if m/z values are not sorted
#67
jorainer
closed
9 months ago
1
containElements returns TRUE for invalid elements
#66
sgibb
closed
10 months ago
2
refactor: countElements returns NA if an element is invalid instead of dropping it
#65
sgibb
closed
10 months ago
1
invalid elements/isotopes in countElements
#64
sgibb
closed
10 months ago
3
containsElements("H2O", "Z") returns TRUE
#63
sgibb
closed
10 months ago
3
feat: accept NA in countElements; see #61
#62
sgibb
closed
11 months ago
2
substractElements handling of NA values
#61
ThorstenGravert
closed
11 months ago
2
ci: update branches
#60
jorainer
closed
1 year ago
0
`calculateMass`: clarify or enhance behaviour for charged formulas
#59
meowcat
opened
1 year ago
8
refactor: drop elements with zero counts (fix #57)
#58
sgibb
closed
1 year ago
0
Drop elements with element count 0
#57
jorainer
closed
1 year ago
0
PR: add formula2mz, adductFormula and multiplyElements
#56
RogerGinBer
closed
2 years ago
0
Create a formula2mz function
#55
RogerGinBer
closed
2 years ago
1
heavy isotopes support
#54
sgibb
closed
2 years ago
0
heavy isotope recognition
#53
cbroeckl
closed
2 years ago
13
Update chemFormula.R, fixing #51
#52
meowcat
closed
2 years ago
2
`containsElements`
#51
meowcat
closed
2 years ago
1
added functions to work with Kendrick mass defects
#50
michaelwitting
closed
2 years ago
0
refactor: vectorize *Element functions
#49
sgibb
closed
2 years ago
1
added calculation of exact masses
#48
michaelwitting
closed
2 years ago
2
Function for conversion of migration time to effective mobility in CE-MS (Issue #41 )
#47
LiesaSalzer
closed
2 years ago
6
feat: add isotope function variant grouping substitutions
#46
jorainer
closed
2 years ago
0
Add alternative isotope grouping functions
#45
jorainer
closed
2 years ago
0
isotopologue functions updates
#44
andreavicini
closed
2 years ago
8
feat: add pre-charged compound to adduct definition
#43
jorainer
closed
2 years ago
0
Some unit tests for 'isotoplogues' function
#42
andreavicini
closed
2 years ago
0
Function for conversion of migration time to effective mobility in CE-MS
#41
michaelwitting
closed
2 years ago
0
addition of secondary correction for indexing
#40
michaelwitting
closed
2 years ago
2
Some modifications and expansion of the documentation
#39
jorainer
closed
2 years ago
0
isotope peaks detection function
#38
andreavicini
closed
2 years ago
0
added prototype retetion time indexing, solves #33
#37
michaelwitting
closed
3 years ago
1
Add logo.png and update CI
#36
jorainer
closed
3 years ago
0
Adduct naming convention
#35
michaelwitting
opened
3 years ago
0
Add [M+H-2(H2O)]+ adduct
#34
jorainer
closed
3 years ago
8
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