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rformassspectrometry
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CompoundDb
Creating and using (chemical) compound databases
https://rformassspectrometry.github.io/CompoundDb/index.html
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Several updates fixes and extensions
#67
jorainer
closed
3 years ago
0
Add code/description how to create a CompDb from MassBank
#66
jorainer
opened
3 years ago
7
feat: add `SpectrumIdFilter` (issue #64)
#65
jorainer
closed
3 years ago
0
extract cmpDb spectra considering spectrum_id
#64
jmbadia
closed
3 years ago
4
refactor: rename columns (issue #62)
#63
jorainer
closed
3 years ago
0
Default spectra variable names
#62
jorainer
opened
4 years ago
8
Add new spectra to an `CompDb` database
#61
jorainer
closed
2 years ago
1
Fix github actions
#60
jorainer
closed
4 years ago
0
Update to match Spectra 0.99.3
#59
jorainer
closed
4 years ago
0
Lipidmaps changes
#58
stanstrup
closed
4 years ago
0
lipidsmap changes
#57
stanstrup
closed
4 years ago
1
docs: extend documentation
#56
jorainer
closed
4 years ago
0
fix: as.list returns a `list` instead of a `SimpleList`
#55
jorainer
closed
4 years ago
0
ci: update to Bioc-check
#54
jorainer
closed
4 years ago
0
Use adduct definitions from the MetaboCoreUtils package
#53
jorainer
closed
2 years ago
0
Jomaster
#52
jorainer
closed
4 years ago
0
ci: add github actions
#51
jorainer
closed
4 years ago
0
refactor: adapt to changes in Spectra version 0.5.0
#50
jorainer
closed
4 years ago
0
pass flags to the db connection
#49
stanstrup
closed
4 years ago
0
Fixed docs about required columns
#48
stanstrup
closed
4 years ago
0
Setting write permission in CompDb
#47
stanstrup
closed
4 years ago
2
Getter for synonyms
#46
stanstrup
closed
4 years ago
2
Doc lists wrong required columns
#45
stanstrup
closed
4 years ago
3
Primary and foreign keys
#44
stanstrup
opened
4 years ago
8
Jomaster
#43
jorainer
closed
4 years ago
0
Change to Spectra::Spectra
#42
jorainer
closed
4 years ago
1
The *object-oriented annotation database* concept
#41
jorainer
closed
2 years ago
6
Support getting data from Wikidata
#40
egonw
opened
5 years ago
1
Add basic function to annotate m/z
#39
jorainer
closed
5 years ago
1
Add functionality to convert mass to m/z and vice versa
#38
jorainer
closed
5 years ago
14
Create collapse_table, expand_table functions
#37
jorainer
opened
5 years ago
3
Check msPurity
#36
jorainer
opened
5 years ago
2
Re-define compound table
#35
jorainer
opened
5 years ago
5
Import data from Massbank
#34
jorainer
opened
5 years ago
5
Reduce redundancy in compound table imported from MoNa
#33
jorainer
opened
5 years ago
0
Add field precursor_mz to msms_spectra
#32
jorainer
closed
5 years ago
0
Change field collision_energy to text
#31
jorainer
closed
5 years ago
0
Import data from MoNa
#30
jorainer
closed
5 years ago
6
Filter data on MS2 mz range
#29
jorainer
closed
4 years ago
2
Use case: find compounds with a certain MS2 peak
#28
jorainer
opened
5 years ago
1
Use `Spectra` object from MSnbase instead of `Spectrum2List`
#27
jorainer
closed
5 years ago
0
Store spectra m/z and intensity values as blob
#26
jorainer
closed
6 years ago
12
Add a class to concatenate Spectrum2 objects and add arbitrary annotations
#25
jorainer
closed
6 years ago
2
Extract spectrum data from SDF files
#24
jorainer
closed
5 years ago
2
Import MS/MS spectrum data from various sources
#23
jorainer
opened
6 years ago
8
Define spectra table
#22
jorainer
opened
6 years ago
7
CompDb
#21
stanstrup
closed
6 years ago
1
Generated package cannot be loaded
#20
stanstrup
closed
6 years ago
1
make createCompDbPackage return package path
#19
stanstrup
closed
6 years ago
2
object and x same in man page?
#18
stanstrup
closed
6 years ago
3
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