{ "_id": "6a1047ffacfb0bcc41c9f16e", "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 ", "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": "2026-05-10 09:14:24 UTC", "User": "root" }, "Author": "Jan Lisec [aut, cre] (ORCID: ),\nJaeger Carsten [aut]", "MD5sum": "34f2010124aa943dd64aa3f03d25644d", "_user": "janlisec", "_type": "src", "_file": "InterpretMSSpectrum_1.5.3.tar.gz", "_fileid": "c669f08abd0b7ba32ef08725e4bbbc04c75a648a19eb660ed7466be35d85ea39", "_filesize": 573137, "_sha256": "c669f08abd0b7ba32ef08725e4bbbc04c75a648a19eb660ed7466be35d85ea39", "_created": "2026-05-10T09:14:24.000Z", "_published": "2026-05-22T12:11:43.826Z", "_distro": "noble", "_jobs": [ { "job": 77376756574, "time": 141, "config": "linux-devel-x86_64", "r": "4.7.0", "check": "OK", "artifact": "6902592307" }, { "job": 77376756544, "time": 131, "config": "linux-release-x86_64", "r": "4.6.0", "check": "OK", "artifact": "6902591285" }, { "job": 77376756708, "time": 128, "config": "macos-oldrel-arm64", "r": "4.5.3", "check": "OK", "artifact": "6902707916" }, { "job": 77376756634, "time": 75, "config": "macos-release-arm64", "r": "4.6.0", "check": "OK", "artifact": "6902696717" }, { "job": 77376756213, "time": 202, "config": "source", "r": "4.6.0", "check": "OK", "artifact": "6902579427" }, { "job": 77376756220, "time": 121, "config": "wasm-release", "r": "4.6.0", "check": "OK", "artifact": "7160158112" }, { "job": 77376756576, "time": 232, "config": "windows-devel", "r": "4.7.0", "check": "OK", "artifact": "6902600919" }, { "job": 77376757314, "time": 217, "config": "windows-oldrel", "r": "4.5.3", "check": "OK", "artifact": "6902599281" }, { "job": 77376756741, "time": 251, "config": "windows-release", "r": "4.6.0", "check": "OK", "artifact": "6902602515" } ], "_buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850", "_status": "success", "_host": "GitHub-Actions", "_upstream": "https://github.com/janlisec/interpretmsspectrum", "_commit": { "id": "f062991922c9cee57f4279122229b2e3e79a05b4", "author": "janlisec ", "committer": "janlisec ", "message": "test fix\n", "time": 1775835663 }, "_maintainer": { "name": "Jan Lisec", "email": "jan.lisec@bam.de", "login": "janlisec", "orcid": "0000-0003-1220-2286", "uuid": 91542594 }, "_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" }, "_downloads": { "count": 741, "source": "https://cranlogs.r-pkg.org/downloads/total/last-month/InterpretMSSpectrum" }, "_mentions": 4, "_devurl": "https://github.com/janlisec/interpretmsspectrum", "_searchresults": 8, "_topics": [ "openjdk" ], "_rbuild": "4.6.0", "_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-21-jre-headless", "headers": "openjdk-21-jre-headless", "source": "openjdk", "version": "21.0.10+7-1~24.04", "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": "2026-05-10T09:16:40.000Z", "distro": "noble", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "f51e905f195ffcefcf2173de3d2b906086fbe6039099e777d77e22b958dae788", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.6.0", "os": "linux", "version": "1.5.3", "date": "2026-05-10T09:16:34.000Z", "distro": "noble", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "de76a977a915774553bfaf18604addff8d30a618157dc5d68b6b5d2a1962281b", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.5.3", "os": "mac", "version": "1.5.3", "date": "2026-05-10T09:36:48.000Z", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "bb07e9b7a43a6526250fc6129b0463508c1f361c62a11f330ba29b92b47d0212", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.6.0", "os": "mac", "version": "1.5.3", "date": "2026-05-10T09:35:12.000Z", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "c6670a7f8bea6717ed831651357de5162afce80d893f278da418461892e3570c", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.7.0", "os": "win", "version": "1.5.3", "date": "2026-05-10T09:18:06.000Z", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "c90eef72a852d9a63fd4aa01216a49d8e4ea2e150adb276c1c13cd8e4701e1d0", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.5.3", "os": "win", "version": "1.5.3", "date": "2026-05-10T09:17:45.000Z", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "4c1032e5b48b0cf2f9c0512b51339568c9e6fa49e27a9169684fcd7b9ef5bf70", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.6.0", "os": "win", "version": "1.5.3", "date": "2026-05-10T09:18:17.000Z", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "5a6ca9ad01a61b603625442609c32529f40bf798695f78c50370d50942a72466", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" }, { "r": "4.6.0", "os": "wasm", "version": "1.5.3", "date": "2026-05-22T12:11:23.000Z", "commit": "f062991922c9cee57f4279122229b2e3e79a05b4", "fileid": "689a0a0fff7a32399630078ccdbbda7408ccb6d5048ee89bc1b02ff9fe9a02bf", "status": "success", "buildurl": "https://github.com/r-universe/janlisec/actions/runs/25624876850" } ] }