Post-processing intensity measurements at favourable dose values
Post-processing intensity measurements at favourable dose values
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DOI：
10.1107/s0021889808036716
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发表时间：
2009-02-01
影响因子：
6.1
通讯作者：
Junk, Michael
中科院分区：
文献类型：
--
作者：
Diederichs, Kay;Junk, Michael
在大分子X射线实验中，收集了许多组强度测量值，每个测量值对应于不同X射线剂量下唯一反射的强度。辐射损伤的计算校正，它发生在实验过程中的剂量的函数，是一个概念，建议的近似与平滑函数的每组测量强度。然后将所有独特反射共同的用户定义点处的近似函数的值用作该特定剂量下的真实强度的内插快照。它示出在这里，在现实的假设下，插值与线性函数具有最小的误差量或附近的两个明确定义的点的剂量间隔。这个结果是一个特殊的情况下，从数学分析的多项式逼近，证明了最小误差点的近似一个多项式的阶数n-1是独立的函数值。条件下，制定更好的强度从线性插值比通常的平均观测。
In a macromolecular X-ray experiment, many sets of intensity measurements are collected, with each measurement corresponding to the intensity of a unique reflection at a different X-ray dose. The computational correction of radiation damage, which occurs as a function of dose during the experiment, is a concept suggesting the approximation of each set of measured intensities with a smooth function. The value of the approximating function at a user-defined point common to all unique reflections is then used as an interpolated snapshot of the true intensities at this specific dose. It is shown here that, under realistic assumptions, interpolation with a linear function has the smallest amount of error at or near two well defined points in the dose interval. This result is a special case from a mathematical analysis of polynomial approximations which proves that the points of minimum error in the approximation of a polynomial of order n by a polynomial of order n-1 are independent of the function values. Conditions are formulated under which better intensities are obtained from linear interpolation than from the usual averaging of observations.