独立获取数据,用于气色谱MS/MS分析挥发性化合物
Premkamol Karapakdee1, Prapin Wilairat2, Sirirat Kokpol3
1Department of Chemistry, Faculty of Science, Chulalongkorn University, 254 Phyathai Road, Wangmai, Pathumwan, Bangkok 10330, Thailand.
Journal of chromatography. A
|December 6, 2023
概括
这项研究引入了一种新的气相色谱-电子电离-三重四极质谱法 (GC-EI-QqQMS) 方法,使用数据独立采集 (DIA) 进行可靠的化合物识别. 这种方法提高了对分析易挥发性化合物的信心,例如香水中发现的易挥发性化合物.
科学领域:
- 分析化学 分析化学
- 质谱测量质量谱测量
- 有机化学 有机化学
背景情况:
- 准确识别挥发性有机化合物在包括香水在内的各种行业中至关重要.
- 传统的质谱法在复杂的混合物中可能面临挑战,需要改进分析技术.
研究的目的:
- 开发和验证一种用于增强挥发性化合物识别的新双重质谱 (MS/MS) 方法.
- 建立一种可靠的方法,将实验性MS/MS光谱与模拟图书馆数据进行比较,以确认化合物.
主要方法:
- 使用了数据独立采集 (DIA) 概念,使用气体染色学-电子电离-三重四极质谱法 (GC-EI-QqQMS).
- 采用竞争性碎片化建模 (CFM-ID) 3.0来生成模拟的MS/MS光谱库,用于71个化合物的1000多个转换.
- 开发并应用了一个评分方法,将实验 DIA MS/MS 光谱与模拟图书馆数据相匹配.
主要成果:
- 在香水样本中成功识别了一系列的类和氧化化合物.
- 使用大量的MS/MS转换 (4-241每种化合物) 确认了峰值身份.
- 证明了CFM-ID 3.0生成的库在复杂矩阵中用于化合物识别的实用性.
结论:
- 新的 DIA MS/MS 方法在识别挥发性化合物方面提供了高度的信心.
- 这种方法为推进复杂挥发性混合物的分析提供了有价值的工具.
- 预计已建立的数据收集和分析协议将提高挥发性化合物分析的可靠性.
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