NIST DART-MS Forensics Database (is-CID)

Description

The NIST DART-MS Forensics Database is an evaluated collection of in-source collisionally-induced dissociation (is-CID) mass spectra of compounds of interest to the forensics community (e.g. seized drugs, cutting agents, etc.). The is-CID mass spectra were collected using Direct Analysis in Real-Time (DART) Mass Spectrometry (MS), either by NIST scientists or by contributing agencies noted per compound. The database is provided as a general-purpose structure data file (.SDF). For users on Windows operating systems, the .SDF format library can be converted to NIST MS Search format using Lib2NIST and then explored using NIST MS Search v2.4 for general mass spectral analysis. These software tools can be downloaded at https://chemdata.nist.gov. The database is now (09-28-2021) also provided in R data format (.RDS) for use with the R programming language.This database, also commonly referred to as a library, is one in a series of high-quality mass spectral libraries/databases produced by NIST (see NIST SRD 1a, https://dx.doi.org/10.18434/T4H594).

Resources

Name Format Description Link
47 https://data.nist.gov/od/ds/mds2-2313/210915_He_Pos_Library_Dragonfly.zip.sha256
47 https://data.nist.gov/od/ds/mds2-2313/NIST-DARTMS-Forensics-v1.SDF.sha256
0 https://doi.org/10.18434/mds2-2313
47 https://data.nist.gov/od/ds/mds2-2313/NIST-DARTMS-Forensics-update-2021-01.SDF.sha256
33 210622_HeLibrary_Cicada_Notes.pdf https://data.nist.gov/od/ds/mds2-2313/210622_HeLibrary_Cicada_Notes.pdf
57 This is a new update of the NIST DART-MS Forensics Database with spectra measured with helium gas in positive ion mode. The library is provided as both a general-purpose structure data file (.SDF) for use with any text editor and as an R data file (.RDS) for use with the R programming language. https://data.nist.gov/od/ds/mds2-2313/210915_He_Pos_Library_Dragonfly.zip
47 NIST-DARTMS-Forensics-v1.SDF https://data.nist.gov/od/ds/mds2-2313/NIST-DARTMS-Forensics-v1.SDF
47 https://data.nist.gov/od/ds/mds2-2313/NIST_DART-MS_Forensics_Cicada.SDF.sha256
47 https://data.nist.gov/od/ds/mds2-2313/210622_HeLibrary_Cicada_Notes.pdf.sha256
0 Updated NIST DART-MS Forensics Database including spectra of 830 compounds of interest. https://data.nist.gov/od/ds/mds2-2313/NIST_DART-MS_Forensics_Cicada.SDF
0 The NIST DART-MS Forensics library (is-CID mass spectra) updated as of January 19th, 2021. Includes in-source collisionally-induced dissociation (is-CID) mass spectra of 760 compounds of interest for the forensics computes. https://data.nist.gov/od/ds/mds2-2313/NIST-DARTMS-Forensics-update-2021-01.SDF
57 This is the latest (2022-Jan-20) of the NIST DART-MS Forensics Database with is-CID mass spectra measured with helium gas in positive ion mode. The library is provided as both a general-purpose structure data file (.SDF) for use with any text editor and as an R data file (.RDS) for use with the R programming language. https://data.nist.gov/od/ds/mds2-2313/220120_He_Pos_Library_Earthworm.zip
57 This is the latest (2022-March-15) of the NIST DART-MS Forensics Database with is-CID mass spectra measured with helium gas in positive ion mode. The library is provided as both a general-purpose structure data file (.SDF) for use with any text editor and as an R data file (.RDS) for use with the R programming language. https://data.nist.gov/od/ds/mds2-2313/220315_HeLibrary_Firefly.zip
57 Positive mode database collected using helium as the source gas. In this folder is the .RDS format of the database (compatible with the NIST/NIJ Data Interpretation Tool), the .SDF format of the database (compatible with NIST MS Search), and the release notes which outline the new compounds added to the database. https://data.nist.gov/od/ds/mds2-2313/230104_He_Pos_Library_Grasshopper.zip

Tags

  • nist-mass-spectral-libraries
  • mass-spectra
  • chemical-identification
  • biosciences-and-health
  • ion-fragmentation
  • standard-reference-data
  • mass-spectrometry
  • security-and-forensics

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Categories