Comprehensive Data Evaluation Methods Used in Developing the SWGDRUG Mass Spectral Reference Library for Seized Drug Identification

The mass spectral library of the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG) is the most comprehensive free reference database of its kind in the world. It provides reliable mass spectra for identification of seized drugs, their metabolites, and related forensic compounds whe...

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Bibliographic Details
Published in:Analytical chemistry (Washington) 2024-10, Vol.96 (42), p.17004-17012
Main Authors: Ji, Weihua, Wallace, William E.
Format: Article
Language:English
Subjects:
analytical chemistry
Artificial intelligence
chemical structure
computer software
Drug development
Drugs
forensic sciences
Gas chromatography
Ions
Libraries
Mass spectra
Mass spectrometry
Mass spectroscopy
Metabolites
Molecular ions
Scientific imaging
Seizing
Software
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Summary:The mass spectral library of the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG) is the most comprehensive free reference database of its kind in the world. It provides reliable mass spectra for identification of seized drugs, their metabolites, and related forensic compounds when using gas chromatography/mass spectrometry (GC/MS). The SWGDRUG library (version 3.13) contains spectra for 3598 compounds. All spectra are evaluated by the Mass Spectrometry Data Center (MSDC) at the National Institute of Standards and Technology (NIST). Over the past few years, new evaluation methods aided by improved software have been developed. First, all chemical information, such as chemical structure and name, is confirmed. Second, the product ions in each spectrum are verified to match the compound structure using the NIST MS Interpreter software tool. Subsequently, the mass spectra are compared to the same or similar compounds across six different mass spectral reference libraries using three distinct library search methods. Additionally, the NIST Artificial Intelligence Retention Indices (AIRI) software is used to help confirm the corresponding compounds of spectra, especially for those without molecular ions. Low-quality and incorrect spectra are rejected for inclusion in the library.
ISSN:0003-2700
1520-6882
1520-6882
DOI:10.1021/acs.analchem.4c04425