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无标X射线衍射定量相分析的极小范数解

赵晗 , 宫延生 , 沈晶渊 , 阮启宽 , 金嘉玲 , 朱汉宇

金属学报

本文用X射线衍射矢量模强度矩阵来建立无标相分析表达式,提出了无标分析的判定标准,并从样品的衍射图谱中分离出各相的衍射图谱,采用最小二乘回归法求其最优解。

关键词: X射线衍射 , standardless phase analysis , least square regression

酚类物质臭氧氧化降解的定量构效关系

杨静 , 王建兵 , 王亚华 , 张峰源 , 何绪文

环境化学 doi:10.7524/j.issn.0254-6108.2015.10.2015022701

测定了23种酚的臭氧氧化速率，分别采用遗传算法（ GA）结合偏最小二乘法（ PLS）、遗传算法结合人工神经网络（ ANN）建立了酚类物质臭氧氧化速率的定量构效关系（ QSAR）模型．研究表明，臭氧氧化酚的速率可用伪一级反应速率模型描述，苯环上取代基得失电子的能力对酚的氧化速率影响较大．基于GA?PLS算法建立的QSAR模型为lgk＝3．439－0．206lgP（辛醇?水分配系数对数值）＋0．122×pKa（解离常数）＋0．3464χpc （四阶路径／簇分子连接性指数）－0．0236qC－（碳原子所带最大负电荷）．基于GA?ANN算法建立的QSAR模型含有参数lgP、4χpc、pKa 和α（平均分子极化率）．留一法交叉验证结果表明，基于GA?ANN算法建立的模型比基于GA?PLS算法建立的模型具有更好的稳健性．QSAR研究表明，酚的臭氧氧化速率与电子云分布以及苯环上取代基的性质密切相关，另外，水的溶剂化作用对酚的氧化速率也有显著影响．

关键词: 臭氧氧化 , 酚 , 遗传算法 , 偏最小二乘算法 , 人工神经网络

A SOLUTION OF MINIMUM NORM FOR QUANTITATIVE PHASE ANALYSIS BY STANDARDLESS X-RAY DIFFRACTION

ZHAO Han GONG Yansheng SHEN Jingyuan RUAN Qikuan JIN Jialing ZHU Hanyu Research Institute of Qiqihar Steel Works , Fulaerji , China

金属学报(英文版)

A new expression of quantitative phase analysis by standardless X-ray diffraction has been derived using intensity matrix of vector modulus.The criterion of standardless X-ray diffraction analysis was suggested,so as to separate the diffraction pattern of every phase from that of sample.The optimal solution could be obtained by the least squares regression.

关键词: X-ray diffraction , null , null

A SOLUTION OF MINIMUM NORM FOR QUANTITATIVE PHASE ANALYSIS BY STANDARDLESS X-RAY DIFFRACTION

ZHAO Han GONG Yansheng SHEN Jingyuan RUAN Qikuan JIN Jialing ZHU Hanyu Research Institute of Qiqihar Steel Works , Fulaerji , China GONG Yansheng Senior Engineer , Research Institute of Qiqihar Steel Works , Filaerji 161041 , China

金属学报(英文版)

A new expression of quantitative phase analysis by standardless X-ray diffraction has been derived using intensity matrix of vector modulus,The criterion of standardless X-ray diffraction analysis was suggested,so as to separate the diffraction pattern of every phase from that of sample.The optimal solution could be obtained by the least squares regression.

关键词: X-ray diffraction , null , null

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