基于图表的方法用于校准自然有机物质的高分辨率质谱
Qiong Pan1,2, Chen He1, Quan Shi1
1State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, People's Republic of China.
Analytical chemistry
|February 23, 2024
概括
这项研究介绍了MSCMcalib,这是一种基于图表的新方法,用于校准质谱数据. 它通过精确匹配质量与电荷比率 (m/z) 值来提高分子公式分配的准确性.
科学领域:
- 分析化学 分析化学
- 频谱测量是一种光谱测量.
- 计算化学计算化学
背景情况:
- 高分辨率质谱 (HRMS) 对于分子公式的分配至关重要.
- 在HRMS中不准确的离子检测和信号处理可能导致质量-电荷比 (m/z) 测量中的错误.
- 精确的m / z匹配对于有信心的分子公式确定至关重要.
研究的目的:
- 开发和验证一种基于图形的新型光谱校准方法,MSCMcalib.
- 通过解决m/z的不准确性,提高HRMS中分子公式分配的准确性.
- 通过自动校准技术提高HRMS数据的可靠性.
主要方法:
- MSCMcalib采用基于图形的方法,具有坐标转换和模式检测.
- 未校准的m/z数据被映射到2D质量缺陷图中进行自动校准.
- "传播"和"缩放"校准方法在m/z范围的子间隔中使用,以减轻多项式拟合错误.
主要成果:
- MSCMcalib成功校准了605m/z的值,覆盖了98%的m/z范围.
- 该方法有效地减轻了m/z错误的多项式拟合中常见的分歧问题.
- 对SRFA数据的校准显示,与二次拟合相比,分配的分子公式增加了11%-30%.
结论:
- MSCMcalib提供了一个强大的,准确的解决方案,用于校准HRMS光谱.
- 拟议的方法显著增加了可靠分配的分子公式的数量.
- 这一进步提高了HRMS用于化学分析的整体可靠性和实用性.
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