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This is the development version of RMassBank; for the stable release version, see RMassBank.

Workflow to process tandem MS files and build MassBank records

Bioconductor version: Development (3.20)

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.

Author: Michael Stravs, Emma Schymanski, Steffen Neumann, Erik Mueller, Paul Stahlhofen, Tobias Schulze with contributions of Hendrik Treutler

Maintainer: RMassBank at Eawag <massbank at>

Citation (from within R, enter citation("RMassBank")):


To install this package, start R (version "4.4") and enter:

if (!require("BiocManager", quietly = TRUE))

# The following initializes usage of Bioc devel


For older versions of R, please refer to the appropriate Bioconductor release.


To view documentation for the version of this package installed in your system, start R and enter:

RMassBank: Non-standard usage HTML R Script
RMassBank: The workflow by example HTML R Script
Reference Manual PDF


biocViews Bioinformatics, ImmunoOncology, MassSpectrometry, Metabolomics, Software
Version 3.15.1
In Bioconductor since BioC 2.11 (R-2.15) (12 years)
License Artistic-2.0
Depends Rcpp
Imports assertthat, Biobase, ChemmineR, data.table, digest, dplyr, enviPat, glue, httr, httr2, logger, methods, MSnbase, mzR, purrr, R.utils, rcdk, readJDX, readr, rjson, S4Vectors, tibble, tidyselect, webchem, XML, yaml
System Requirements OpenBabel
See More
Suggests BiocStyle, CAMERA, gplots, knitr, magick, rmarkdown, RMassBankData(>= 1.33.1), RUnit, xcms(>= 1.37.1)
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Depends On Me
Imports Me
Suggests Me RMassBankData
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Follow Installation instructions to use this package in your R session.

Source Package RMassBank_3.15.1.tar.gz
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macOS Binary (x86_64) RMassBank_3.15.1.tgz
macOS Binary (arm64) RMassBank_3.15.1.tgz
Source Repository git clone
Source Repository (Developer Access) git clone
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