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  "Type": "Package",
  "Title": "Creating and Using (Chemical) Compound Annotation Databases",
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  "Authors@R": "c(person(given = \"Jan\", family = \"Stanstrup\",\nemail = \"stanstrup@gmail.com\",\nrole = c(\"aut\"),\ncomment = c(ORCID = \"0000-0003-0541-7369\")),\nperson(given = \"Johannes\", family = \"Rainer\",\nemail = \"johannes.rainer@eurac.edu\",\nrole = c(\"aut\", \"cre\"),\ncomment = c(ORCID = \"0000-0002-6977-7147\")),\nperson(given = \"Josep M.\", family = \"Badia\",\nemail = \"josepmaria.badia@urv.cat\",\nrole = c(\"ctb\"),\ncomment = c(ORCID = \"0000-0002-5704-1124\")),\nperson(given = \"Roger\", family = \"Gine\",\nemail = \"alrgibe9@gmail.com\",\nrole = c(\"aut\"),\ncomment = c(ORCID = \"0000-0003-0288-9619\")),\nperson(given = \"Andrea\", family = \"Vicini\",\nemail = \"andrea.vicini@eurac.edu\",\nrole = c(\"aut\"),\ncomment = c(ORCID = \"0000-0001-9438-6909\")),\nperson(given = \"Prateek\", family = \"Arora\",\nemail = \"prateek.arora@unibe.ch\",\nrole = c(\"ctb\"),\ncomment = c(ORCID = \"0000-0003-0822-9240\"))\n)",
  "Description": "CompoundDb provides functionality to create and use\n(chemical) compound annotation databases from a variety of\ndifferent sources such as LipidMaps, HMDB, ChEBI or MassBank.\nThe database format allows to store in addition MS/MS spectra\nalong with compound information. The package provides also a\nbackend for Bioconductor's Spectra package and allows thus to\nmatch experimetal MS/MS spectra against MS/MS spectra in the\ndatabase. Databases can be stored in SQLite format and are thus\nportable.",
  "URL": "https://github.com/RforMassSpectrometry/CompoundDb",
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  "biocViews": "MassSpectrometry, Metabolomics, Annotation",
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  "Repository": "https://rformassspectrometry.r-universe.dev",
  "Date/Publication": "2026-03-19 08:10:35 UTC",
  "RemoteUrl": "https://github.com/rformassspectrometry/compounddb",
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  "Author": "Jan Stanstrup [aut] (ORCID: <https://orcid.org/0000-0003-0541-7369>),\nJohannes Rainer [aut, cre] (ORCID:\n<https://orcid.org/0000-0002-6977-7147>),\nJosep M. Badia [ctb] (ORCID: <https://orcid.org/0000-0002-5704-1124>),\nRoger Gine [aut] (ORCID: <https://orcid.org/0000-0003-0288-9619>),\nAndrea Vicini [aut] (ORCID: <https://orcid.org/0000-0001-9438-6909>),\nPrateek Arora [ctb] (ORCID: <https://orcid.org/0000-0003-0822-9240>)",
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    "backendInitialize",
    "CompDb",
    "compound_tbl_lipidblast",
    "compound_tbl_sdf",
    "CompoundIdFilter",
    "compounds",
    "compoundVariables",
    "copyCompDb",
    "createCompDb",
    "createCompDbPackage",
    "dataStorage",
    "dbconn",
    "deleteCompound",
    "deleteIon",
    "deleteSpectra",
    "emptyCompDb",
    "ExactmassFilter",
    "expandMzIntensity",
    "extractByIndex",
    "FormulaFilter",
    "hasMsMsSpectra",
    "import_mona_sdf",
    "InchiFilter",
    "InchikeyFilter",
    "insertCompound",
    "insertIon",
    "insertSpectra",
    "intensity<-",
    "IonAdductFilter",
    "IonDb",
    "IonIdFilter",
    "IonMzFilter",
    "IonRtFilter",
    "ions",
    "ionVariables",
    "make_metadata",
    "mass2mz",
    "metadata",
    "MsBackendCompDb",
    "msms_spectra_hmdb",
    "msms_spectra_mona",
    "MsmsMzRangeMaxFilter",
    "MsmsMzRangeMinFilter",
    "mz<-",
    "NameFilter",
    "peaksData",
    "peaksVariables",
    "show",
    "Spectra",
    "spectraData",
    "spectraNames",
    "spectraNames<-",
    "spectraVariables",
    "SpectrumIdFilter",
    "src_compdb",
    "supportedFilters",
    "tables",
    "tic"
  ],
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    {
      "page": "addJoinDefinition",
      "title": "Expand a CompDb database with additional, related tables",
      "topics": [
        "addJoinDefinition"
      ]
    },
    {
      "page": "CompDb",
      "title": "Simple compound (metabolite) databases",
      "topics": [
        "CompDb",
        "CompDb-class",
        "compounds",
        "compounds,CompDb-method",
        "compoundVariables",
        "compoundVariables,CompDb-method",
        "copyCompDb",
        "dbconn,CompDb-method",
        "deleteCompound",
        "deleteCompound,CompDb-method",
        "deleteCompound,IonDb-method",
        "deleteSpectra",
        "deleteSpectra,CompDb-method",
        "hasMsMsSpectra",
        "insertCompound",
        "insertCompound,CompDb-method",
        "insertSpectra",
        "insertSpectra,CompDb,Spectra-method",
        "mass2mz",
        "mass2mz,ANY-method",
        "mass2mz,CompDb-method",
        "metadata,CompDb-method",
        "show",
        "show,CompDb-method",
        "Spectra,CompDb-method",
        "spectraVariables,CompDb-method",
        "src_compdb",
        "supportedFilters,CompDb-method",
        "tables"
      ]
    },
    {
      "page": "compound_tbl_lipidblast",
      "title": "Extract compound data from LipidBlast",
      "concept": [
        "compound table creation functions"
      ],
      "topics": [
        "compound_tbl_lipidblast"
      ]
    },
    {
      "page": "compound_tbl_sdf",
      "title": "Extract compound data from a file in SDF format",
      "concept": [
        "compound table creation functions"
      ],
      "topics": [
        "compound_tbl_sdf"
      ]
    },
    {
      "page": "createCompDb",
      "title": "Create a CompDb database",
      "topics": [
        "createCompDb",
        "createCompDbPackage",
        "emptyCompDb",
        "make_metadata"
      ]
    },
    {
      "page": "expandMzIntensity",
      "title": "Expand m/z and intensity values in a data.frame",
      "topics": [
        "expandMzIntensity"
      ]
    },
    {
      "page": "Filter-classes",
      "title": "Filters supported by CompDb and IonDb",
      "topics": [
        "CompoundIdFilter",
        "CompoundIdFilter-class",
        "ExactmassFilter",
        "ExactmassFilter-class",
        "Filter-classes",
        "FormulaFilter",
        "FormulaFilter-class",
        "InchiFilter",
        "InchiFilter-class",
        "InchikeyFilter",
        "InchikeyFilter-class",
        "IonAdductFilter",
        "IonAdductFilter-class",
        "IonIdFilter",
        "IonIdFilter-class",
        "IonMzFilter",
        "IonMzFilter-class",
        "IonRtFilter",
        "IonRtFilter-class",
        "MsmsMzRangeMaxFilter",
        "MsmsMzRangeMaxFilter-class",
        "MsmsMzRangeMinFilter",
        "MsmsMzRangeMinFilter-class",
        "NameFilter",
        "NameFilter-class",
        "SpectrumIdFilter",
        "SpectrumIdFilter-class"
      ]
    },
    {
      "page": "import_mona_sdf",
      "title": "Import compound and spectrum information from MoNa",
      "topics": [
        "import_mona_sdf"
      ]
    },
    {
      "page": "IonDb",
      "title": "IonDb: compound database with additional ion information",
      "topics": [
        "deleteIon",
        "deleteIon,IonDb-method",
        "insertIon",
        "insertIon,IonDb-method",
        "IonDb",
        "IonDb,character,CompDb-method",
        "IonDb,character,missing-method",
        "IonDb,CompDb,missing-method",
        "IonDb,DBIConnection,CompDb-method",
        "IonDb,DBIConnection,missing-method",
        "IonDb,missing,missing-method",
        "IonDb-class",
        "ions",
        "ions,IonDb-method",
        "ionVariables",
        "ionVariables,IonDb-method",
        "show,IonDb-method"
      ]
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    {
      "page": "MsBackendCompDb",
      "title": "CompDb-based MS spectrum backend",
      "topics": [
        "$<-,MsBackendCompDb-method",
        "backendBpparam,MsBackendCompDb-method",
        "backendInitialize,MsBackendCompDb-method",
        "dataStorage,MsBackendCompDb-method",
        "extractByIndex,MsBackendCompDb,ANY-method",
        "intensity<-,MsBackendCompDb-method",
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        "MsBackendCompDb-class",
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        "spectraData,MsBackendCompDb-method",
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        "spectraNames<-,MsBackendCompDb-method",
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    },
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      "title": "Import MS/MS spectra from HMDB xml files",
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        "CompDb from custom data",
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