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使用NIST/NIJ数据解释工具识别尼塔类型的激活技术的比较

Emma K Hardwick¹, Alleigh N Couch¹, J Tyler Davidson¹

¹Department of Forensic Science, Sam Houston State University, Huntsville, Texas, USA.

Rapid communications in mass spectrometry : RCM

|December 8, 2025

概括

实时直接分析 (DART) 和电子喷射电离 (ESI) 质谱法进行了比较,以确定尼塔类型. 所有离子碎片化 (AIF) 证明是一个合适的选技术,NIST/NIJ数据解释工具 (DIT) 有助于识别.

科学领域:

法医化学法医化学
分析化学分析化学
质谱测量质量谱测量

背景情况:

实时直接分析 (DART) 和电喷射电离 (ESI) 是法医分析的关键技术.
诸如碰撞诱导解离 (CID),源内CID (IS-CID) 和全离子碎片化 (AIF) 等碎片化方法会影响分析结果.
将这些激活技术进行比较对于准确的尼塔模拟识别至关重要.

研究的目的:

为了比较CID,IS-CID和AIF激活技术用于尼塔模拟识别.
用DART和ESI数据评估NIST/NIJ数据解释工具 (DIT) 的有效性.
为了确定法医质谱学的最佳碎片化策略.

主要方法:

在Q-TOF质谱仪上使用DART和ESI分析了18种尼塔类型.
应用CID,IS-CID和AIF,用于DART分析,使用不同的能量水平.
使用CID进行ESI分析,并通过NIST/NIJ DIT将结果与NIST DART-MS法医数据库进行比较.

主要成果:

与IS-CID和AIF相比,CID光谱表现出较低的噪音和较少的离子.
与CID或AIF相比,IS-CID产生的特征产品离子较少.
NIST/NIJ DIT实现了14/18与AIF,13/18与CID/IS-CID (DART) 的正确识别,以及12/18与ESI-CID的正确识别.

结论:

所有的激活技术都显示出与NIST/NIJ DIT.IT相似的性能.
由于大量的碎片化,AIF是一个合适的选技术.
可以使用ESI-CID与NIST/NIJ DIT一起使用,尽管基于DART的方法产生了更高的识别率.

关键词:

激活技术激活技术所有离子碎片化 (AIF)碰撞引起的解离 (CID)在实时质谱学 (DART-MS) 中进行直接分析.在源代码中的CID (IS-CID)

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