Ji, W.
and Wallace, W.
(2024),
Comprehensive Data Evaluation Methods Used in Developing the SWGDRUG Mass Spectral Reference Library for Seized Drug Identification, Analytical Chemistry, [online], https://doi.org/10.1021/acs.analchem.4c04425, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=958386
(Accessed November 21, 2024)
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Comprehensive Data Evaluation Methods Used in Developing the SWGDRUG Mass Spectral Reference Library for Seized Drug Identification
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Abstract
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 using gas chromatography/mass spectrometry (GC/MS). The SWGDRUG library (version 3.13) contains spectra for 3,598 compounds. All spectra are evaluated by the Mass Spectrometry Data Center (MSDC) at the National Institute of Standards and Technology (NIST). Over the last 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 spectrum fragmentations are further investigated by comparing them to similar compounds in six different mass spectral reference libraries, using three distinct 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 were rejected for inclusion in the library.Citation
Analytical Chemistry
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Journals
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Keywords
mass spectral library, quality assurance, spectral evaluation, SWGDRUG, seized drug, GC/MS, forensic identification, reference data
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Created October 8, 2024, Updated October 12, 2024