使用保留指数来确保GC/MS中正确的身份
Piet Christiaens1, Dennis Jenke2, Jan Baeten3
1Scientific Director, Nelson Labs Romeinsestraat 12 3001 Heverlee BELGIUM.
PDA journal of pharmaceutical science and technology
|August 29, 2025
概括
通过保留指数 (RI) 数据,可以改进用于识别可浸出物质的质谱匹配 (MSM). 在RI值的20以下的差异强烈证实了已识别的化合物,提高了患者的安全性.
科学领域:
- 分析化学 分析化学
- 药理学 药理学是指药理学的学科.
- 毒理学 毒理学 毒理学
背景情况:
- 非定向分析和气色谱-质谱法 (GC/MS) 用于检测药品和医疗器械中的有机漏物.
- 质谱匹配 (MSM) 是识别化合物的常见方法,但可能导致错误识别.
- 不准确的浸出物识别可能会影响毒理风险评估和患者安全.
研究的目的:
- 调查保留指数 (RI) 匹配的使用,以证实质谱匹配 (MSM) 的身份.
- 制定使用RI数据支持,接受或拒绝候选MSM识别的战略.
- 提高在制药和医疗器械分析中可泄漏物识别的准确性.
主要方法:
- 实验RI值与NIST23库中3140种化合物的实验和计算RI值的比较.
- 使用混矩阵来评估RI匹配的准确性,以证实MSM身份.
- 定义RI绝对差异的值,以评估识别可靠性.
主要成果:
- 实验和计算的NIST23 RI值都与已确认化合物的实验RI值保持良好相关性.
- 一个绝对的RI差异 ( 11:36 ) ≤20个强烈证实的MSM基于身份的高精度.
- 一个绝对的RI差异 (> 50) 表示非常低的精度,导致拒绝识别.
- 20和50之间的RI差异是不分青红白的,产生了暂时的识别.
结论:
- 保持指数匹配是证实或反驳质谱匹配 (MSM) 身份的有效方法.
- 使用NIST23 RI数据的策略可以显著提高可泄漏识别的可靠性.
- 实施RI匹配通过减少错误识别来提高毒理风险评估的准确性,从而确保患者的安全.
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