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Updated: Jul 2, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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不同描述器计算工具的预测性能的比较研究:基于分子的化顺序建模和解释来自METLIN数据库的异构化合物的保留机制

Darija Obradović1, Andrey Stavrianidi2, Elizaveta Fedorova3

  • 1Institute of Physics Belgrade, National Institute of the Republic of Serbia, Pregrevica 118, Belgrade 11080, Serbia.

Journal of chromatography. A
|February 20, 2024
PubMed
概括

定量结构保留关系 (QSRR) 模型预测了制药化合物的色谱保留. 这有助于识别异构体和类似物,改善药物质量控制和分析.

关键词:
提升顺序预测的预测.基于分子的建模.在RP-HPLC中使用.Rp保留机制Rp的保留机制描述符的选择选择选择描述符的选择

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