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.
The RMassBank project master branch is subjected to CI using travis: