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    • 2. 发明授权
    • Structural parameter analyzing apparatus and analyzing method
    • 结构参数分析仪器及分析方法
    • US6081579A
    • 2000-06-27
    • US813202
    • 1997-03-07
    • Ichiro NaganoYuichiro Murakami
    • Ichiro NaganoYuichiro Murakami
    • G01J3/44G01N21/01G01N21/63G01N21/65G01N23/20G01N23/207
    • G01N23/20
    • In a crystal structure analysis using an X-ray diffraction method or the like, using a measured value y.sup.0 i of a sample and an expected crystal structure parameter, a vector F having the logarithmic conversion value of the measured value as a matrix element is determined by f.sub.i =k.multidot.log(y.sub.i +.delta.-b.sub.i) from a value y.sub.i of the measured value y.sup.0 i after count missing correction of a detector, a background strength b.sub.i and a positive value .delta. of less than 1, a vector F.sub.c having the logarithmic conversion value of the calculated value as a matrix element is obtained by F.sub.ci =k.multidot.log(y.sub.ci) from the value vector obtained by calculation from the crystal structure parameter, a weight matrix W is obtained from device function matrix, systematic error, and accidental error, and the calculated value vector F.sub.c is determined so that a residual square sum s (=(F-F.sub.c).sup.t W(F-F.sub.c)) obtained by multiplying a difference between F and F.sub.c by the weight matrix is minimized and converged to obtain a crystal structure parameter.
    • 在使用X射线衍射法等的晶体结构分析中,使用试样的测定值y0i和期望的晶体结构参数,将测定值的对数转换值作为矩阵元素的矢量F由 检测器计数缺失校正后的测量值y0i的值yi,小于1的背景强度bi和正值δ的fi = kxlog(yi + delta -bi),具有小于1的对数转换值的矢量Fc 通过从晶体结构参数计算获得的值向量通过Fci = kxlog(yci)获得作为矩阵元素的计算值,从器件函数矩阵,系统误差和意外误差获得权重矩阵W,计算值 确定载体Fc,使得通过将F和Fc之间的差乘以权重矩阵获得的残差平方和s(=(F-Fc)tW(F-Fc))被最小化并收敛以获得晶体结构参数 呃