贝叶斯的多层次建模保留数据由分析物的结构相似性告知
1Department of Biopharmaceutics and Pharmacodynamics, Medical University of Gdańsk, Gen. J. Hallera 107, Gdańsk 80-416, Poland.
Journal of chromatography. A
|November 2, 2025
概括
在染色体学中模拟分析物保留时间可以通过计算分子之间的结构相似性来改进. 这项研究引入了高斯过程模型,利用Tanimoto的相似性来提高预测准确度.
科学领域:
- 分析化学 分析化学
- 计算化学计算化学
- 化学测量 化学测量 化学测量
背景情况:
- 在色谱学中分析物的保留时间通常基于分子描述器假定有条件的独立性.
- 分析品之间的结构相似性可以诱导依赖性,影响预测模型的准确性.
- 现有的模型可能无法完全捕捉这些相互分析的关系.
研究的目的:
- 开发和评估一种用于染色体保留时间预测的新型建模方法.
- 将分析的结构相似性明确纳入建模框架.
- 通过解决分析物之间的依赖关系来提高保留时间模型的预测性能.
主要方法:
- 开发了一个多层多输出高斯过程模型.
- 整合了一个Tanimoto相似度矩阵来表示分析物的结构关系.
- 使用矩阵正常分布来建模分析物之间的变化.
- 该模型使用同位素逆相高性能液态染色学 (RP-HPLC) 数据对1026个分析样品进行了评估.
主要成果:
- 拟议的模型通过结合分析物的结构相似性,证明了更好的预测性能.
- 坦尼莫托相似度矩阵有效指导了分析物特定染色体参数的建模.
- 矩阵正常分布成功捕获了分析物和染色学参数之间的协差.
- 对于具有结构相关分析物的数据集来说,增强的准确性尤其值得注意.
结论:
- 使用Tanimoto相似性明确建模分析物的结构依赖性,显著改善了保留时间预测.
- 开发的高斯过程模型提供了一个强大的框架,用于将化学结构信息集成到染色学建模中.
- 这种方法对更准确的定量结构-保留关系 (QSRC) 研究和预测色谱有希望.
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