R tool for batch-processing, recalibration and cleanup of HRMS spectra and MassBank record generation.
RMassBank is a workflow to enable the creation of high quality accurate mass MS/MS spectral records for the MassBank database. The workflow includes automatic recalibration and processing of mass spectra within R from mzML files and the retrieval of compound information via web services to minimise the user efforts in record generation. At this stage RMassBank is designed and tested on Orbitrap XL (Thermo) data. For more information please contact Emma Schymanski.
Example data for RMassBank (raw data files, ~50 MB)