{
  "_id": "6a4f44a621b18e15484ffe5a",
  "Type": "Package",
  "Package": "InterpretMSSpectrum",
  "Title": "Interpreting High Resolution Mass Spectra",
  "Version": "1.5.3",
  "Date": "2026-04-10",
  "Authors@R": "c(\nperson(\"Jan\", \"Lisec\", , \"jan.lisec@bam.de\", role = c(\"aut\", \"cre\"),\ncomment = c(ORCID = \"0000-0003-1220-2286\")),\nperson(\"Jaeger\", \"Carsten\", , \"carsten.jaeger@bam.de\", role = \"aut\")\n)",
  "Maintainer": "Jan Lisec <jan.lisec@bam.de>",
  "Description": "High resolution mass spectrometry yields often large data\nsets of spectra from compounds which are not present in\navailable libraries. These spectra need to be annotated and\ninterpreted. 'InterpretMSSpectrum' provides a set of functions\nto perform such tasks for Electrospray-Ionization and\nAtmospheric-Pressure-Chemical-Ionization derived data in\npositive and negative ionization mode.",
  "License": "GPL-3",
  "URL": "https://github.com/janlisec/InterpretMSSpectrum",
  "biocViews": "",
  "Config/testthat/edition": "3",
  "Encoding": "UTF-8",
  "Language": "en-US",
  "LazyData": "true",
  "RoxygenNote": "7.3.3",
  "Config/pak/sysreqs": "make default-jdk libpng-dev",
  "Repository": "https://janlisec.r-universe.dev",
  "Date/Publication": "2026-04-10 15:41:03 UTC",
  "RemoteUrl": "https://github.com/janlisec/interpretmsspectrum",
  "RemoteRef": "HEAD",
  "RemoteSha": "f062991922c9cee57f4279122229b2e3e79a05b4",
  "NeedsCompilation": "no",
  "Packaged": {
    "Date": "2026-07-09 06:46:51 UTC",
    "User": "root"
  },
  "Author": "Jan Lisec [aut, cre] (ORCID: <https://orcid.org/0000-0003-1220-2286>),\nJaeger Carsten [aut]",
  "_user": "janlisec",
  "_type": "src",
  "_file": "InterpretMSSpectrum_1.5.3.tar.gz",
  "_fileid": "https://r2.ropensci.org/45a9717797545e1666996e16a246072d370c8a714271cedb0792bd356c9f51bd",
  "_filesize": 570137,
  "_sha256": "45a9717797545e1666996e16a246072d370c8a714271cedb0792bd356c9f51bd",
  "_expires": "2026-10-17T06:50:12.000Z",
  "_created": "2026-07-09T06:46:51.000Z",
  "_published": "2026-07-09T06:50:14.486Z",
  "_jobs": [
    {
      "job": 86056854861,
      "time": 147,
      "config": "linux-devel-x86_64",
      "r": "4.7.0",
      "check": "OK",
      "artifact": "8191088154"
    },
    {
      "job": 86056854870,
      "time": 145,
      "config": "linux-release-x86_64",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "8191087317"
    },
    {
      "job": 86056854865,
      "time": 78,
      "config": "macos-oldrel-arm64",
      "r": "4.5.3",
      "check": "OK",
      "artifact": "8191068378"
    },
    {
      "job": 86056854867,
      "time": 119,
      "config": "macos-release-arm64",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "8191080140"
    },
    {
      "job": 86056386180,
      "time": 189,
      "config": "source",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "8191046893"
    },
    {
      "job": 86056854850,
      "time": 133,
      "config": "wasm-release",
      "r": "4.6.0",
      "check": "OK",
      "artifact": "8191083530"
    },
    {
      "job": 86056854888,
      "time": 98,
      "config": "windows-devel",
      "r": "4.7.0",
      "check": "OK",
      "artifact": "8191073949"
    },
    {
      "job": 86056854886,
      "time": 107,
      "config": "windows-oldrel",
      "r": "4.5.3",
      "check": "OK",
      "artifact": "8191076961"
    },
    {
      "job": 86056854883,
      "time": 83,
      "config": "windows-release",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "8191069911"
    }
  ],
  "_host": "GitHub-Actions",
  "_buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983",
  "_status": "success",
  "_upstream": "https://github.com/janlisec/interpretmsspectrum",
  "_commit": {
    "id": "f062991922c9cee57f4279122229b2e3e79a05b4",
    "author": "janlisec <jan.lisec@bam.de>",
    "committer": "janlisec <jan.lisec@bam.de>",
    "message": "test fix\n",
    "time": 1775835663
  },
  "_maintainer": {
    "name": "Jan Lisec",
    "email": "jan.lisec@bam.de",
    "login": "janlisec",
    "orcid": "0000-0003-1220-2286",
    "description": "",
    "uuid": 91542594
  },
  "_distro": "resolute",
  "_registered": true,
  "_dependencies": [
    {
      "package": "R",
      "version": ">= 2.10.0",
      "role": "Depends"
    },
    {
      "package": "enviPat",
      "role": "Imports"
    },
    {
      "package": "plyr",
      "role": "Imports"
    },
    {
      "package": "rcdk",
      "role": "Imports"
    },
    {
      "package": "DBI",
      "role": "Suggests"
    },
    {
      "package": "doParallel",
      "role": "Suggests"
    },
    {
      "package": "foreach",
      "role": "Suggests"
    },
    {
      "package": "parallel",
      "role": "Suggests"
    },
    {
      "package": "Rdisop",
      "role": "Suggests"
    },
    {
      "package": "RSQLite",
      "role": "Suggests"
    },
    {
      "package": "testthat",
      "version": ">= 3.0.0",
      "role": "Suggests"
    },
    {
      "package": "vdiffr",
      "role": "Suggests"
    }
  ],
  "_owner": "janlisec",
  "_selfowned": true,
  "_usedby": 2,
  "_updates": [
    {
      "week": "2025-30",
      "n": 2
    },
    {
      "week": "2025-49",
      "n": 1
    },
    {
      "week": "2026-04",
      "n": 1
    },
    {
      "week": "2026-15",
      "n": 3
    }
  ],
  "_tags": [],
  "_stars": 3,
  "_contributors": [
    {
      "user": "janlisec",
      "count": 43,
      "uuid": 91542594
    }
  ],
  "_userbio": {
    "uuid": 91542594,
    "type": "user",
    "name": "JaLi",
    "followers": 3
  },
  "_downloads": {
    "count": 636,
    "source": "https://cranlogs.r-pkg.org/downloads/total/last-month/InterpretMSSpectrum"
  },
  "_mentions": 4,
  "_devurl": "https://github.com/janlisec/interpretmsspectrum",
  "_searchresults": 8,
  "_topics": [
    "openjdk"
  ],
  "_rbuild": "4.6.1",
  "_assets": [
    "extra/citation.cff",
    "extra/citation.html",
    "extra/citation.json",
    "extra/citation.txt",
    "extra/contents.json",
    "extra/InterpretMSSpectrum.html",
    "extra/readme.html",
    "extra/readme.md",
    "manual.pdf"
  ],
  "_homeurl": "https://github.com/janlisec/interpretmsspectrum",
  "_realowner": "janlisec",
  "_cranurl": true,
  "_releases": [
    {
      "version": "0.83",
      "date": "2016-09-06"
    },
    {
      "version": "1.0",
      "date": "2017-05-10"
    },
    {
      "version": "1.1",
      "date": "2017-09-20"
    },
    {
      "version": "1.2",
      "date": "2018-05-03"
    },
    {
      "version": "1.3.3",
      "date": "2022-11-15"
    },
    {
      "version": "1.3.8",
      "date": "2023-07-07"
    },
    {
      "version": "1.4.5",
      "date": "2024-01-31"
    },
    {
      "version": "1.5.2",
      "date": "2025-12-11"
    },
    {
      "version": "1.5.3",
      "date": "2026-04-10"
    }
  ],
  "_exports": [
    "CountChemicalElements",
    "findMAIN",
    "fml2expr",
    "GenerateMetaboliteSQLiteDB",
    "get_exactmass",
    "GetGroupFactor",
    "IMS_parallel",
    "InterpretMSSpectrum",
    "InterpretTP",
    "mScore",
    "PlotSpec",
    "ReadSpecClipboard",
    "sendToMSF",
    "writeMSF"
  ],
  "_datasets": [
    {
      "name": "Adducts",
      "title": "Default adduct lists used by 'findMAIN'.",
      "object": "Adducts",
      "class": [
        "list"
      ],
      "fields": [],
      "table": false,
      "tojson": true
    },
    {
      "name": "apci_spectrum",
      "title": "APCI spectrum",
      "object": "apci_spectrum",
      "class": [
        "data.frame"
      ],
      "fields": [
        "mz",
        "int"
      ],
      "rows": 47,
      "table": true,
      "tojson": true
    },
    {
      "name": "chemical_elements",
      "title": "List of chemical elements.",
      "object": "chemical_elements",
      "class": [
        "data.frame"
      ],
      "fields": [
        "name",
        "mass"
      ],
      "rows": 103,
      "table": true,
      "tojson": true
    },
    {
      "name": "esi_spectrum",
      "title": "ESI spectrum",
      "object": "esi_spectrum",
      "class": [
        "matrix",
        "array"
      ],
      "fields": [
        "mz",
        "int"
      ],
      "rows": 42,
      "table": true,
      "tojson": true
    },
    {
      "name": "neutral_losses_APCI",
      "title": "A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.",
      "object": "neutral_losses_APCI",
      "class": [
        "data.frame"
      ],
      "fields": [
        "Name",
        "Formula",
        "Mass"
      ],
      "rows": 22,
      "table": true,
      "tojson": true
    },
    {
      "name": "neutral_losses_ESI",
      "title": "A data table defining neutral losses in LC-ESI-MS (positive mode).",
      "object": "neutral_losses_ESI",
      "class": [
        "data.frame"
      ],
      "fields": [
        "Name",
        "Formula",
        "Mass"
      ],
      "rows": 45,
      "table": true,
      "tojson": true
    },
    {
      "name": "OrbiMS1",
      "title": "Orbitrap spectra",
      "object": "OrbiMS1",
      "class": [
        "list"
      ],
      "fields": [],
      "table": false,
      "tojson": true
    },
    {
      "name": "param.default",
      "title": "Default parameter list for 'InterpretMSSpectrum'.",
      "object": "param.default",
      "class": [
        "list"
      ],
      "fields": [],
      "table": false,
      "tojson": true
    }
  ],
  "_help": [
    {
      "page": "Adducts",
      "title": "Default adduct lists used by 'findMAIN'.",
      "topics": [
        "Adducts"
      ]
    },
    {
      "page": "apci_spectrum",
      "title": "APCI spectrum",
      "topics": [
        "apci_spectrum"
      ]
    },
    {
      "page": "chemical_elements",
      "title": "List of chemical elements.",
      "topics": [
        "chemical_elements"
      ]
    },
    {
      "page": "CountChemicalElements",
      "title": "CountChemicalElements.",
      "topics": [
        "CountChemicalElements"
      ]
    },
    {
      "page": "esi_spectrum",
      "title": "ESI spectrum",
      "topics": [
        "esi_spectrum"
      ]
    },
    {
      "page": "findMAIN",
      "title": "findMAIN.",
      "topics": [
        "findMAIN",
        "plot.findMAIN",
        "print.findMAIN"
      ]
    },
    {
      "page": "fml2expr",
      "title": "Turn text with chemical formulas into expression vector.",
      "topics": [
        "fml2expr"
      ]
    },
    {
      "page": "GenerateMetaboliteSQLiteDB",
      "title": "GenerateMetaboliteSQLiteDB.",
      "topics": [
        "GenerateMetaboliteSQLiteDB"
      ]
    },
    {
      "page": "get_exactmass",
      "title": "get_exactmass.",
      "topics": [
        "get_exactmass"
      ]
    },
    {
      "page": "GetGroupFactor",
      "title": "GetGroupFactor.",
      "topics": [
        "GetGroupFactor"
      ]
    },
    {
      "page": "IMS_parallel",
      "title": "IMS_parallel.",
      "topics": [
        "IMS_parallel"
      ]
    },
    {
      "page": "InterpretMSSpectrum",
      "title": "Interpreting High-Res-MS spectra.",
      "topics": [
        "InterpretMSSpectrum"
      ]
    },
    {
      "page": "InterpretTP",
      "title": "InterpretTP.",
      "topics": [
        "InterpretTP"
      ]
    },
    {
      "page": "mScore",
      "title": "mScore.",
      "topics": [
        "mScore"
      ]
    },
    {
      "page": "neutral_losses_APCI",
      "title": "A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.",
      "topics": [
        "neutral_losses_APCI"
      ]
    },
    {
      "page": "neutral_losses_ESI",
      "title": "A data table defining neutral losses in LC-ESI-MS (positive mode).",
      "topics": [
        "neutral_losses_ESI"
      ]
    },
    {
      "page": "OrbiMS1",
      "title": "Orbitrap spectra",
      "topics": [
        "OrbiMS1"
      ]
    },
    {
      "page": "param.default",
      "title": "Default parameter list for 'InterpretMSSpectrum'.",
      "topics": [
        "param.default"
      ]
    },
    {
      "page": "PlotSpec",
      "title": "Plot Mass Spectrum.",
      "topics": [
        "PlotSpec"
      ]
    },
    {
      "page": "ReadSpecClipboard",
      "title": "ReadSpecClipboard.",
      "topics": [
        "ReadSpecClipboard"
      ]
    },
    {
      "page": "sendToMSF",
      "title": "Exporting spectra to MSFinder.",
      "topics": [
        "sendToMSF",
        "sendToMSF.default",
        "sendToMSF.findMAIN"
      ]
    }
  ],
  "_readme": "https://github.com/janlisec/interpretmsspectrum/raw/HEAD/README.md",
  "_rundeps": [
    "enviPat",
    "fingerprint",
    "iterators",
    "itertools",
    "plyr",
    "png",
    "rcdk",
    "rcdklibs",
    "Rcpp",
    "rJava"
  ],
  "_sysdeps": [
    {
      "shlib": "libjvm",
      "package": "openjdk-25-jre-headless",
      "headers": "openjdk-25-jre-headless",
      "source": "openjdk",
      "version": "25.0.3+9-2~26.04.2",
      "name": "openjdk",
      "homepage": "https://openjdk.java.net/",
      "description": "OpenJDK Java runtime, using Hotspot JIT (headless)"
    }
  ],
  "_score": 5.15836249209525,
  "_indexed": true,
  "_nocasepkg": "interpretmsspectrum",
  "_universes": [
    "janlisec"
  ],
  "_binaries": [
    {
      "r": "4.7.0",
      "os": "linux",
      "version": "1.5.3",
      "date": "2026-07-09T06:49:10.000Z",
      "distro": "resolute",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/7dad7e070c56af323587bda2cb8e525b2d8ba8c1451af42db9d22d64e3a585a8",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.6.1",
      "os": "linux",
      "version": "1.5.3",
      "date": "2026-07-09T06:49:12.000Z",
      "distro": "resolute",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/1e0b35ea3b71c7678372158514baead17990ddf43e4962500b4feca6ea95c955",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.5.3",
      "os": "mac",
      "version": "1.5.3",
      "date": "2026-07-09T06:48:11.000Z",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/007970c16a65e460adeed318454a61d32a760d9446fbae9d1a4b23cf638a0325",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.6.1",
      "os": "mac",
      "version": "1.5.3",
      "date": "2026-07-09T06:48:46.000Z",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/4ea291155baba979a27ec11d1ededc4de06197ca256b97fdd3eb795832fdb1bd",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.6.0",
      "os": "wasm",
      "version": "1.5.3",
      "date": "2026-07-09T06:49:18.000Z",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/5ea4bba34d786240e4d1c85a41ed8476c50244e1ba572b987a10ca54afc39bd6",
      "status": "success",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.7.0",
      "os": "win",
      "version": "1.5.3",
      "date": "2026-07-09T06:48:08.000Z",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/5e435ba547475ed56a1d4dd740358732c90260fedba7308001aa72473bba84f9",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.5.3",
      "os": "win",
      "version": "1.5.3",
      "date": "2026-07-09T06:48:06.000Z",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/d2ac1d418b41eb152150262d362f0a6ecefdc9d949706f34de7047383890ba2c",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    },
    {
      "r": "4.6.1",
      "os": "win",
      "version": "1.5.3",
      "date": "2026-07-09T06:47:58.000Z",
      "commit": "f062991922c9cee57f4279122229b2e3e79a05b4",
      "fileid": "https://r2.ropensci.org/78fdec619746e63b63c717afc2b2815c5755423c2e5273fdd5b340792e2147b0",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/janlisec/actions/runs/28999427983"
    }
  ]
}