MSdeCIpher:一种工具,可以将来自互补电离技术的数据链接到高分辨率GC-MS中,以识别分子离子
Daniel Stettin1, Georg Pohnert1,2
1Institute for Inorganic and Analytical Chemistry, Bioorganic Analytics, Friedrich Schiller University Jena, 07743 Jena, Germany.
MSCIdepher软件结合了电子电离 (EI) 和化学电离 (CI) 气色谱-质谱 (GC-MS) 数据. 这种工具可以准确地识别分子离子,简化非向GC-MS研究中的化合物分析.
科学领域:
- 分析化学 分析化学
- 计算化学的计算化学
背景情况:
- 电子电离 (EI) 和化学电离 (CI) 是互补的气色谱-质谱 (GC-MS) 电离技术.
- 准确的分子离子分配到碎片光谱传统上需要手工策划和专家知识.
- 将丰富的EI光谱与含有分子离子候选物的软电离数据相结合,是一个挑战.
研究的目的:
- 引入MSdeCIpher,这是一个用于在GC-MS中集成EI和CI数据集的新型软件工具.
- 在复杂的质谱数据中自动化和提高分子离子识别的准确性.
- 为了在非向的GC-MS分析中促进化合物识别.
主要方法:
- MSdeCIpher将富含碎片的EI光谱与含有分子离子候选物的软电离光谱相结合.
- 使用高分辨率GC-MS数据,保留时间匹配,用户定义的引入/中性损失标准,和和式匹配进行识别.
- 在三个不同的测试数据集上评估了性能.
主要成果:
- MSdeCIpher始终将正确的分子离子列为每个碎片光谱的顶级位置 (平均排名为1.5,1和1.2).
- 该软件有效地减少了每个频谱的候选分子离子的数量.
- 展示了结合富含碎片和软电离数据集的独特能力.
结论:
- 在GC-MS分析中,MSdeCIpher显著有助于精确分配分子离子.
- 该工具允许使用需要分子质量的化合物识别软件.
- MSCIdepher在非定位的高分辨率GC-MS分析中提供快速,自动化的注释.
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