经体积校正的自由能量作为基于化学标记的代谢物中的结构解的新标准
Hua-Ming Xiao1, Xiao-Hui Peng1,2, Di Rao1
1Key Laboratory of Oilseeds Processing of Ministry of Agriculture, Hubei Key Laboratory of Lipid Chemistry and Nutrition, Oil Crops Research Institute of the Chinese Academy of Agricultural Sciences, Wuhan 430062, China.
Analytical chemistry
|June 21, 2023
概括
经体积校正的自由能量 (VFE) 计算和区域映射准确地预测了液态染色体质谱法 (LC-MS) 中化学标记代谢物的保留时间. 这种方法通过减少虚假阳性来增强代谢学中的结构阐释.
科学领域:
- 分析化学 分析化学
- 代谢学 代谢学 代谢学
- 染色体学 染色体学 是一种染色学.
背景情况:
- 在代谢学中化学标记会改变LC-MS分析期间的代谢物保留时间.
- 准确预测标记代谢物的保留时间对于可靠的结构阐明至关重要.
- 预测标记代谢物保留时间的现有方法在准确性和普遍性上是有限的.
研究的目的:
- 引入和评估经体积校正的自由能量 (VFE) 计算和区域映射,作为预测基于化学标记的代谢学中保留时间的新标准.
- 评估VFE计算在各种化学类和复杂异构体中的普遍性.
- 为了证明VFE区域映射的应用,用于识别特定的代谢物.
主要方法:
- 对各种亚代谢体 (含基,碳基,碳基,氨基基,氨基组的化合物和氧基平素) 进行体积校正的计算自由能量 (VFE).
- 评估了使用不同的技术人员,仪器和柱子在逆相LC上的VFE与保留时间的相关性.
- 应用VFE区域映射用于代谢物识别,包括数据库搜索,异构体分析和标准匹配.
主要成果:
- 在不同的实验条件下,观察到VFE值和保留时间之间存在强烈的相关性 (r > 0.85).
- VFE计算证明了在逆相LC中预测保留行为的普遍性.
- 在VFE地区绘制地图时,成功地从其异构体中识别了1 - 五甲醇从老化驼种子油中.
结论:
- 在基于化学标记的代谢学中,VFE计算和区域映射提供了一个简单,准确和通用的方法来预测保留时间.
- 这种方法通过减少错误阳性结果,显著改善了结构阐明.
- VFE显示了预测衍生和非衍生化合物的保留时间的潜力.
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