Supplemental Data and Source Code for ILSA Research

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.2c00090The 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".

Data and Resources

This dataset has no data

Field Value
accessLevel public
bureauCode {006:55}
catalog_@context https://project-open-data.cio.gov/v1.1/schema/data.json
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
catalog_describedBy https://project-open-data.cio.gov/v1.1/schema/catalog.json
identifier ark:/88434/mds2-2551
issued 2022-03-21
landingPage https://data.nist.gov/od/id/mds2-2551
language {en}
license https://www.nist.gov/open/license
modified 2022-03-05 00:00:00
programCode {006:045}
publisher National Institute of Standards and Technology
resource-type Dataset
source_datajson_identifier true
source_hash ed062bf909bfe3ec1074abbbdeb70e8550c61b81
source_schema_version 1.1
theme {"Forensics:Drugs and toxicology","Chemistry:Analytical chemistry"}
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • AmeriGEO
  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • mass-spectrometry
  • mixture-analysis
  • search-algorithms
  • seized-drug-analysis
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Edward Sisco
maintainer_email edward.sisco@nist.gov
metadata_created 2025-09-24T15:11:52.003617
metadata_modified 2025-09-24T15:11:52.003623
notes 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.2c00090The 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".
num_resources 0
num_tags 12
title Supplemental Data and Source Code for ILSA Research