Profile analysis in single crystal diffractometry.
Profile analysis in single crystal diffractometry.
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单晶衍射中的轮廓分析。
DOI：
10.1107/s0567739469000064
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发表时间：
1969
期刊：
影响因子：
--
通讯作者：
R. Diamond
中科院分区：
文献类型：
--
作者：
R. Diamond
它示出，一个合适的曲线拟合程序可以减少与扫描衍射仪的强度测量的标准偏差，除了当强度是大的背景水平。该程序已实施与阿朗蒂-菲利普斯线性衍射仪，在线到Ferranti Argus 312计算机。学习并不断修正与观察到的轮廓相拟合的轮廓的形状。在典型的情况下，仅从计数统计确定的强度的标准偏差是由替代方法给出的强度的标准偏差的约0.4-0.6倍。除了轮廓拟合之外，还总是进行直接的峰-背景处理，并将两个结果进行比较。这使得可以进行大量的内部一致性检查，从而可以检测到某些类型的错误条件。还制定了标准，从而在每种情况下可以选择两种结果中较好的一种，考虑到峰背景比和曲线拟合中完成的拟合程度等参数。
It is shown that a suitable curve fitting procedure can reduce the standard deviation of intensity measurements made with a scanning diffractometer except when the intensity is large in relation to the background level. The procedure has been implemented with an Arndt–Phillips linear diffractometer, on-line to a Ferranti Argus 312 computer. The shape of the profile which is fitted to the observed profile is learnt and continually revised. In typical cases the standard deviation of the intensity, as determined from counting statistics alone, is about 0.4–0.6 times that given by alternative methods. In addition to profile fitting, a straightforward peak-minus-background treatment is always done, and the two results are compared. This enables a large measure of internal consistency checking to be done, so that certain types of error condition can be detected. Criteria are also developed whereby the better of the two results may be chosen in each case, having regard to such parameters as the peak to background ratio and the closeness of fit accomplished in profile fitting.