Leslie Andrew G W
MRC Laboratory of Molecular Biology, Hills Road, Cambridge CB2 2QH, England.
Acta Crystallogr D Biol Crystallogr. 2006 Jan;62(Pt 1):48-57. doi: 10.1107/S0907444905039107. Epub 2005 Dec 14.
The objective of any modern data-processing program is to produce from a set of diffraction images a set of indices (hkls) with their associated intensities (and estimates of their uncertainties), together with an accurate estimate of the crystal unit-cell parameters. This procedure should not only be reliable, but should involve an absolute minimum of user intervention. The process can be conveniently divided into three stages. The first (autoindexing) determines the unit-cell parameters and the orientation of the crystal. The unit-cell parameters may indicate the likely Laue group of the crystal. The second step is to refine the initial estimate of the unit-cell parameters and also the crystal mosaicity using a procedure known as post-refinement. The third step is to integrate the images, which consists of predicting the positions of the Bragg reflections on each image and obtaining an estimate of the intensity of each reflection and its uncertainty. This is carried out while simultaneously refining various detector and crystal parameters. Basic features of the algorithms employed for each of these three separate steps are described, principally with reference to the program MOSFLM.
任何现代数据处理程序的目标都是从一组衍射图像中得出一组指数（hkl）及其相关强度（以及对其不确定性的估计），同时准确估计晶体晶胞参数。这个过程不仅要可靠，而且应该尽量减少用户干预。该过程可以方便地分为三个阶段。第一阶段（自动索引）确定晶胞参数和晶体的取向。晶胞参数可能表明晶体的可能劳厄群。第二步是使用称为后精修的程序来精修晶胞参数的初始估计值以及晶体的镶嵌性。第三步是对图像进行积分，这包括预测每个图像上布拉格反射的位置，并获得每个反射强度及其不确定性的估计值。这是在同时精修各种探测器和晶体参数的情况下进行的。主要参考MOSFLM程序描述了用于这三个独立步骤中每一步的算法的基本特征。
