Add getCompTox to Mbworkflow #215 #54
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…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
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getCompTox retrieves DTXSID from EPA webservices using InChiKey. Modify generation of infolists and of final Mbrecord to include DTXSID.
Resolves #215