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Building In-House Libraries to Use with the NIST/NIJ DART-MS Data Interpretation Tool.

Arun S Moorthy1, Christany Liggins2, J Tyler Davidson2

  • 1Department of Forensic Science, Trent University, Peterborough, ON K9L 0G2, Canada.

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|December 17, 2025
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Summary
This summary is machine-generated.

Two new programs simplify the creation of mass spectral libraries for the NIST/NIJ DART-MS Data Interpretation Tool. These tools aid researchers in building comprehensive or smaller in-house spectral databases.

Keywords:
ambient ionization mass spectrometrydata interpretation toolinverted library search algorithmmass spectral librariesmass spectral library searching

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Area of Science:

  • Analytical Chemistry
  • Forensic Science
  • Computational Chemistry

Background:

  • Mass spectral libraries are crucial for identifying unknown compounds using techniques like Direct Analysis in Real Time-Mass Spectrometry (DART-MS).
  • Existing methods for library construction can be complex or computationally intensive, posing a barrier for some researchers.
  • The NIST/NIJ DART-MS Data Interpretation Tool requires specific library formats for accurate analysis.

Purpose of the Study:

  • To present two user-friendly software programs designed for constructing mass spectral libraries.
  • To provide tools compatible with the NIST/NIJ DART-MS Data Interpretation Tool (version 3.22).
  • To cater to different user needs, from large-scale library generation to smaller, in-house research databases.

Main Methods:

  • Development of the Full Database Builder program, a modified script based on existing NIST protocols.
  • Development of the Basic Database Builder program, designed for simplicity and reduced computational requirements.
  • Implementation of these programs to generate mass spectral libraries adhering to NIST DART-MS specifications.

Main Results:

  • Successful creation of two distinct programs for mass spectral library construction.
  • The Full Database Builder generates libraries compliant with the NIST DART-MS Library builder specifications.
  • The Basic Database Builder offers a streamlined approach for users with limited computational resources or those building smaller libraries.

Conclusions:

  • The presented programs offer accessible solutions for building mass spectral libraries for DART-MS analysis.
  • Researchers can now more easily create and manage spectral databases for forensic and analytical applications.
  • The availability of both comprehensive and simplified tools enhances the utility of DART-MS data interpretation.