National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899, United States.
J Am Soc Mass Spectrom. 2021 Mar 3;32(3):685-689. doi: 10.1021/jasms.0c00416. Epub 2021 Feb 11.
Facing increasing caseloads and an everchanging drug landscape, forensic laboratories have been implementing new analytical tools. Direct analysis in real time mass spectrometry (DART-MS) is often one of these tools because it provides a wealth of information from a rapid, simple analysis. The data produced by these systems, while extremely useful, can be difficult to interpret, especially in the case of complex mixtures, and therefore, mass spectral databases are often used to assist in interpretation of data. Development of these databases can be expensive and time-consuming and often relies on manual evaluation of the underlying data. The National Institute of Standards and Technology (NIST) released an initial DART-MS in-source collisional-induced dissociation mass spectral database for seized drugs in the early 2010s but it has not been updated to reflect the increasing prevalence of novel psychoactive substances. Recently, efforts to update the database have been undertaken. To assist in development of the database, an automated data evaluation process was also created. This manuscript describes the new NIST DART-MS Forensics Database and the steps taken to automate the data evaluation process.
面对日益增多的案件和不断变化的毒品形势，法医实验室一直在采用新的分析工具。实时直接分析质谱（DART-MS）通常是这些工具之一，因为它可以从快速、简单的分析中提供大量信息。这些系统产生的数据虽然非常有用，但可能难以解释，尤其是在复杂混合物的情况下，因此，通常使用质谱数据库来协助解释数据。这些数据库的开发可能既昂贵又耗时，并且通常依赖于对基础数据的手动评估。美国国家标准与技术研究院（NIST）在 21 世纪 10 年代初发布了一个用于缉获毒品的初始 DART-MS 源内碰撞诱导解离质谱数据库，但它尚未更新以反映新型精神活性物质的日益流行。最近，已经在努力更新该数据库。为了协助数据库的开发，还创建了一个自动数据评估过程。本文描述了新的 NIST DART-MS 法医学数据库以及为实现数据评估过程自动化而采取的步骤。
