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应用分子全息QSRR预测有机磷化合物的色谱保留指数
  • ISSN号：0023-074X
  • 期刊名称：《科学通报》
  • 时间：0
  • 分类：O627.51[理学—有机化学;理学—化学] TQ651.2[化学工程—精细化工]
  • 作者机构：[1]污染控制与资源化研究国家重点实验室南京大学环境学院,江苏南京210093
  • 相关基金：基金项目：国家自然科学基金重点项目（批准号：20737001）和国家自然科学基金（批准号：20477018,20477017）资助.
作者： 王海燕[1], 张爱茜[1], 孙成[1], 王连生[1]
关键词： 有机磷化合物, 分子全息, 定量结构, 色谱保留相关
中文摘要：

基于分子全息技术，研究了41种有机磷化合物甲酯化后气相色谱保留指数与分子全息结构之间的关系，应用偏最小二乘回归技术建立了分子全息定量结构。色谱保留相关模型，非交叉验证系数r^2=0.994，交叉验证相关系数q^2LOO=0.984。随机选出30种有机磷化合物作为训练集，其余作为测试集来验证分子全息QSRR模型的预测能力和稳健性。在最佳建模条件下对训练集进行偏最小二乘回归分析，r^2为0.995，q^2LOO为0.982。用训练集数据所建立的QSRR模型预测测试集中有机磷化合物的色谱保留指数，结果表明，基于训练集所建立的QSRR模型可以对测试集的有机磷化合物的气相色谱保留指数进行很好的预测。利用HQSRR模型的色码图，探讨有机磷分子中的不同侧链基团对其色谱保留性质的影响，以及有机磷化合物在固定相上的色谱保留机制。

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期刊信息
  • 《科学通报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国科学院
  • 主编：周光召
  • 地址：北京东黄城根北街16号
  • 邮编：100717
  • 邮箱：csb@scichina.org
  • 电话：010-64036120 64012686
  • 国际标准刊号：ISSN：0023-074X
  • 国内统一刊号：ISSN：11-1784/N
  • 邮发代号:80-213
  • 获奖情况:
  • 首届国家期刊奖,中国期刊方阵“双高”期刊,第三届中国出版政府奖
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  • 被引量:81792