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

This article presents two programs to help users construct mass spectral libraries for use with the NIST/NIJ DART-MS Data Interpretation Tool (version 3.22). The Full Database Builder program─which is a modification of the original database building script published through NIST─generates libraries that follow the exact specification of the NIST DART-MS Library builder. The Basic Database Builder program requires less information from the user and has fewer computational dependencies, making it an ideal program for users building small in-house libraries for research and testing purposes. The programs are available at https://github.com/asm3-trentu/CRAFTS-DBBuilder.

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Publication Details

Journal
Journal of the American Society for Mass Spectrometry
Published
2025-12-17
DOI
https://doi.org/10.1021/jasms.5c00382
Primary Topic
Research Data Management Practices
Type
article
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article

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

Arun S. Moorthy, J. Tyler Davidson, Christany Liggins
Journal of the American Society for Mass Spectrometry
Research Data Management Practices
article

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

Arun S. Moorthy, J. Tyler Davidson, Christany Liggins
article en

Abstract

This article presents two programs to help users construct mass spectral libraries for use with the NIST/NIJ DART-MS Data Interpretation Tool (version 3.22). The Full Database Builder program─which is a modification of the original database building script published through NIST─generates libraries that follow the exact specification of the NIST DART-MS Library builder. The Basic Database Builder program requires less information from the user and has fewer computational dependencies, making it an ideal program for users building small in-house libraries for research and testing purposes. The programs are available at https://github.com/asm3-trentu/CRAFTS-DBBuilder.

Journal of the American Society for Mass SpectrometryVol. 37(1)
Sam Houston State University (US), Trent University (CA)
Openalex Percentile: Top 47%
Research Data Management Practices
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