Workflow to process tandem MS files and build MassBank records. Functions include automated extraction of tandem MS spectra, formula assignment to tandem MS fragments, recalibration of tandem MS spectra with assigned fragments, spectrum cleanup, automated retrieval of compound information from Internet databases, and export to MassBank records.
Authors: Michael Stravs, Emma Schymanski, Steffen Neumann, Erik Mueller, with contributions from Tobias Schulze
Maintainer: RMassBank at Eawag
Citation (from within R, enter
Stravs MA, Schymanski EL, Singer H and Hollender J (2013). “Automatic Recalibration and Processing of Tandem Mass Spectra using Formula Annotation.” Journal of Mass Spectrometry, 48(1), pp. 188.
We aim to have a
main branch that is in sync with BioC
master and always passes the Travis CI checks.
All development should take place in the
dev branch and via Pull Requests.
Note: to push towards BioC you can
git checkout master (which is the BioC
master), then merge the github branch via
git merge main and
git push upstream master (assuming the BioC remote is called
upstream as recommended).
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