Add getCompTox to Mbworkflow #215 #54
Open
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…nd implemented the corresponding functionality in file 'leMsmsRaw.R'.
…formation about absent/filtered peaks during the msmsWorkflow
…ix to aggregate spectra without error
…port of the preceursor-intensity into records; added the export of generic AC and AC information into records
… is not given in the msp file
Do not write out empty PUBLICATION tags.
…erge Features: * improved error handling * central storage of adduct information * mbWorkflow: custom comments, MASS_SPECTROMETRY and CHROMATOGRPHY fields.
getCompTox retrieves DTXSID from EPA webservices using InChiKey. Modify generation of infolists and of final Mbrecord to include DTXSID. Resolves #215
# Conflicts: # R/leMsMs.r
- Fix the mzR import functionality to match the changes in recent mzR::header reporting `NA` instead of `0` for not set/available spectra variables.
Fix mzR import after mzR::header reporting NA for missing data
# Conflicts: # DESCRIPTION
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
getCompTox retrieves DTXSID from EPA webservices using InChiKey. Modify generation of infolists and of final Mbrecord to include DTXSID.
Resolves #215