Type: Package
Package: RMassBank
Title: Workflow to process tandem MS files and build MassBank records
Version: 3.18.0
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'
git_url: https://git.bioconductor.org/packages/RMassBank
git_branch: RELEASE_3_21
git_last_commit: a6e88ed
git_last_commit_date: 2025-04-15
Repository: Bioconductor 3.21
Date/Publication: 2025-06-23
NeedsCompilation: no
Packaged: 2025-06-24 11:18:57 UTC; biocbuild
Built: R 4.5.1; ; 2025-06-25 21:09:28 UTC; unix
