Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899, United States.
Anal Chem. 2024 Oct 22;96(42):17004-17012. doi: 10.1021/acs.analchem.4c04425. Epub 2024 Oct 8.
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 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 (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.
科学工作组分析缴获药物（SWGDRUG）的质谱库是世界上最全面的免费同类参考数据库。它提供了可靠的质谱，用于使用气相色谱/质谱（GC/MS）鉴定缴获的药物、其代谢物和相关法医化合物。SWGDRUG 库（版本 3.13）包含 3598 种化合物的光谱。所有光谱均由国家标准与技术研究院（NIST）的质谱数据中心（MSDC）进行评估。在过去几年中，开发了新的评估方法，这些方法得到了改进软件的辅助。首先，确认所有化学信息，如化学结构和名称。其次，使用软件工具验证每个光谱中的产物离子是否与化合物结构匹配。随后，使用三种不同的库搜索方法，将质谱与六个不同的质谱参考库中的相同或相似化合物进行比较。此外，还使用 AIRI 软件帮助确认光谱的相应化合物，特别是对于那些没有分子离子的化合物。低质量和不正确的光谱被拒绝包含在库中。
