{
  "_schema": "https://data.nist.gov/od/dm/nerdm-schema/v0.7#",
  "@context": [
    "https://data.nist.gov/od/dm/nerdm-pub-context.jsonld",
    {
      "@base": "ark:/88434/mds2-2551"
    }
  ],
  "@type": [
    "nrdp:DataPublication",
    "nrdp:PublicDataResource",
    "dcat:Dataset"
  ],
  "_extensionSchemas": [
    "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/PublicDataResource"
  ],
  "@id": "ark:/88434/mds2-2551",
  "ediid": "ark:/88434/mds2-2551",
  "version": "1.0.5",
  "doi": "doi:10.18434/mds2-2551",
  "title": "Supplemental Data and Source Code for ILSA Research",
  "contactPoint": {
    "fn": "Edward Sisco",
    "hasEmail": "mailto:edward.sisco@nist.gov"
  },
  "modified": "2022-03-05 00:00:00",
  "status": "available",
  "landingPage": "https://data.nist.gov/od/id/mds2-2551",
  "description": [
    "Source code associated with the Inverted Library Search Algorithm (ILSA) for identifying mixture components using is-CID mass spectra. This source code is frozen to accompany the manuscript titled \"Updates to the Inverted Library Search Algorithm for mixture analysis\" by Moorthy et. al. https://pubs.acs.org/doi/10.1021/jasms.2c00090",
    "The primary function, \"asm_ILSA.R\" in the \"source/Functions\" directory, receives as input up to three is-CID query mass spectra, a pure compound reference is-CID mass spectral library, and a set of search parameters. To help a user organize their input to the asm_ILSA.R function, we have provided in the root directory \"asm_ILSA_CLA.R\"--a prototype command line application. A user can use this prototype application as a guide for using the ILSA in their own research, adjusting input files, search libraries and search parameters. At present, search libraries must be formatted as .RDS files as produced by NIST. Query spectra can be in several standard formats for is-CID mass spectra: \".txt\", \".csv\", \".jsp\"."
  ],
  "keyword": [
    "Mass Spectrometry",
    "Mixture Analysis",
    "Search Algorithms",
    "Seized Drug Analysis"
  ],
  "topic": [
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Forensics: Drugs and toxicology"
    },
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Chemistry: Analytical chemistry"
    },
    {
      "scheme": "https://data.nist.gov/od/dm/nist-themes-forensics/v1.0",
      "tag": "Drugs and toxicology",
      "@type": "Concept"
    }
  ],
  "accessLevel": "public",
  "license": "https://www.nist.gov/open/license",
  "publisher": {
    "name": "National Institute of Standards and Technology",
    "@type": "org:Organization"
  },
  "language": [
    "en"
  ],
  "bureauCode": [
    "006:55"
  ],
  "programCode": [
    "006:052"
  ],
  "_editStatus": "done",
  "theme": [
    "Forensics: Drugs and toxicology",
    "Chemistry: Analytical chemistry"
  ],
  "rights": "Purchase is not required for data downloading. Users must complete registration form to download data.",
  "components": [],
  "authors": [
    {
      "familyName": "Moorthy",
      "fn": "Arun S. Moorthy",
      "givenName": "Arun",
      "middleName": "S.",
      "affiliation": [
        {
          "title": "National Institute of Standards and Technology",
          "@type": "org:Organization",
          "@id": "ror:05xpvk416"
        }
      ],
      "orcid": "0000-0002-5988-1389",
      "@type": "foaf:Person"
    },
    {
      "familyName": "Sisco",
      "fn": "Edward  Sisco",
      "givenName": "Edward",
      "middleName": "",
      "affiliation": [
        {
          "title": "National Institute of Standards and Technology",
          "@type": "org:Organization",
          "@id": "ror:05xpvk416"
        }
      ],
      "orcid": "0000-0003-0252-1910",
      "@type": "foaf:Person"
    }
  ],
  "annotated": "2023-04-28T20:28:55.841177",
  "revised": "2022-03-21T19:32:47.312607",
  "issued": null,
  "firstIssued": "2022-03-21T19:32:47.312607",
  "releaseHistory": {
    "@id": "ark:/88434/mds2-2551/pdr:v",
    "@type": [
      "nrdr:ReleaseHistory"
    ],
    "hasRelease": [
      {
        "version": "1.0.0",
        "issued": "2022-03-05",
        "@id": "ark:/88434/mds2-2551/pdr:v/1.0.0",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2551/pdr:v/1.0.0",
        "description": "initial release"
      },
      {
        "version": "1.0.1",
        "issued": "2022-03-05 00:00:00",
        "@id": "ark:/88434/mds2-2551/pdr:v/1.0.1",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2551/pdr:v/1.0.1",
        "description": "metadata update"
      },
      {
        "version": "1.0.2",
        "issued": "2022-03-05 00:00:00",
        "@id": "ark:/88434/mds2-2551/pdr:v/1.0.2",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2551/pdr:v/1.0.2",
        "description": "metadata update"
      },
      {
        "version": "1.0.3",
        "issued": "2022-03-05 00:00:00",
        "@id": "ark:/88434/mds2-2551/pdr:v/1.0.3",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2551/pdr:v/1.0.3",
        "description": "metadata update"
      },
      {
        "version": "1.0.4",
        "issued": "2023-01-29",
        "@id": "ark:/88434/mds2-2551/pdr:v/1.0.4",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2551/pdr:v/1.0.4",
        "description": "added to Forensics Science Theme; cleaned up references"
      },
      {
        "version": "1.0.5",
        "issued": "2022-03-05 00:00:00",
        "@id": "ark:/88434/mds2-2551/pdr:v/1.0.5",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2551/pdr:v/1.0.5",
        "description": "metadata update"
      }
    ]
  },
  "isPartOf": [
    {
      "@type": [
        "nrda:ScienceTheme",
        "nrdp:PublicDataResource"
      ],
      "@id": "ark:/88434/pdr0-0001",
      "title": "Forensics Science Data"
    }
  ]
}