Type: Package
Package: RMassBank
Title: Workflow to process tandem MS files and build MassBank records
Version: 3.20.0
Authors@R: c(
    person("RMassBank at Eawag", , , "massbank@eawag.ch", role = "cre"),
    person("Michael A.", "Stravs", , "michael.stravs@eawag.ch", role = "aut",
           comment = c(ORCID = "0000-0002-1426-8572")),
    person("Emma L.", "Schymanski", , "emma.schymanski@uni.lu", role = "aut",
           comment = c(ORCID = "0000-0001-6868-8145")),
    person("Steffen", "Neumann", , "sneumann@ipb-halle.de", role = "aut",
           comment = c(ORCID = "0000-0002-7899-7192")),
    person("Erik", "Muller", , , role = "aut",
           comment = c(ORCID = "0000-0003-3288-0439")),
    person("Paul", "Stahlhofen", , , role = "aut"),
    person("Tobias", "Schulze", , "tsufz1@gmail.com", role = "aut",
           comment = c(ORCID = "0000-0002-9744-8914")),
    person("Hendrik", "Treutler", , "hendrik.treutler@gmail.com", role = "ctb")
  )
Author: Michael Stravs, Emma Schymanski, Steffen Neumann, Erik Mueller,
        Paul Stahlhofen, Tobias Schulze with contributions of Hendrik
        Treutler
Maintainer: RMassBank at Eawag <massbank@eawag.ch>
Description: 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.
License: Artistic-2.0
Depends: R (>= 4.1.0), 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
Suggests: BiocStyle, CAMERA, gplots, knitr, magick, rmarkdown,
        RMassBankData (>= 1.33.1), RUnit, xcms (>= 1.37.1)
VignetteBuilder: knitr
biocViews: ImmunoOncology, Bioinformatics, MassSpectrometry,
        Metabolomics, Software
Encoding: UTF-8
RoxygenNote: 7.2.3
SystemRequirements: OpenBabel
Collate: 'alternateAnalyze.R' 'formulaCalculator.R' 'getSplash.R'
        'leCsvAccess.R' 'settings_example.R' 'webAccess.R'
        'deprofile.R' 'parseMassBank.R' 'Generics.R'
        'SpectrumClasses.R' 'SpectrumMethods.R' 'RmbSpectrum2Update.R'
        'readWriteMgfData.R' 'RmbWorkspace.R' 'RmbWorkspaceUpdate.R'
        'SpectraSetMethods.R' 'AggregateMethods.R' 'leMsMs.r'
        'leMsmsRaw.R' 'buildRecord.R' 'createMassBank.R'
        'msmsRawExtensions.r' 'validateMassBank.R' 'tools.R'
        'msmsRead.R' 'mergeSpectra.R' 'Isotopic_Annotation.R'
        'fillback.R' 'parseMbRecord.R' 'zzz.R' 'log_wrapper.R'
        'createCompoundlist.R'
Config/pak/sysreqs: libglpk-dev make default-jdk libicu-dev libpng-dev
        librsvg2-dev libxml2-dev libnetcdf-dev libopenbabel-dev
        libssl-dev libx11-dev zlib1g-dev
Repository: https://bioc-release.r-universe.dev
Date/Publication: 2025-10-29 14:11:40 UTC
RemoteUrl: https://github.com/bioc/RMassBank
RemoteRef: RELEASE_3_22
RemoteSha: 205680699f189ca4cad3eabb2b025eacf8919007
NeedsCompilation: no
Packaged: 2026-01-30 20:46:01 UTC; root
Built: R 4.5.2; ; 2026-01-30 20:50:32 UTC; windows
