晶体数据审稿意见-IUCr建议的估计值报道格式

DJ_Tokyo

晶体数据审稿意见-IUCr建议的估计值报道格式

审稿意见：

They also need to revise the uncertainties (esd) for theirdihedral angles. Crystallographic convention is that uncertainties may havevalues ranging from 1-19. If the uncertainty is higher, it and the bond/angleassociated with it should be rounded off. For example, the A-C dihedral anglefor molecule 2b that is currentlyshown as 20.042(62) should be given as 20.04(6).https://www.iucr.org/resources/c ... statdes/recomm.html

大意：

他们还需要修改二面角的不确定度（esd）。晶体学惯例是，不确定度的值可以在1~19之间。不过不确定度较高，则应将其及其相关的键/角四舍五入。例如分子2b的A-C二面角当前显示为20.042(62)，应改为20.04(6)。https://www.iucr.org/resources/commissions/crystallographic-nomenclature/statdes/recomm.html

国际晶体**合会IUCr（International Union of Crystallography）推荐的估计值报告格式如下（信源：https://www.iucr.org/resources/commissions/crystallographic-nomenclature/statdes/recomm.html）（建议12）：

12. The numerical value of an estimate y and its standard uncertainty u(y)should not be reported with an excessive number of digits. However, y should bequoted with sufficient accuracy to minimize the effect of round-off error* insubsequent calculations. In order to limit the round-off error of y (denoted by e) to 25% of u(y), u(y) should be quoted to two significantdigits in the range 10 to 19, implying that corresponding digits also be quotedfor y, and to one significant digit in the range 2 to 9. In general,uncertainties should be rounded up rather than to the nearest digit. Forexample, a bond distance of 1.54249 Å with a s.u. of 0.01532 Å should bereported as 1.542(16) Å (e = 3%), andone of 2.16352 Å with a s.u. of 0.00481 Å should be reported as 2.164(5) Å (e = 10%). Correlation coefficientsshould normally be quoted with two significant figures unless their absolutevalue is close to the value of 1.0 in which case three significant figuresshould be used.

* If u(y) is reported by a one- or two-digit,number, denoted by s that correspondsto the final digits in the value of y,then the largest round-off error of yis e = (50/s)% of u(y). Thus, for s = 1, e = 50%. In somefields of science (e.g. high-energyphysics), it common practice to limit the maximum round-off error to 5%, whichamounts to quoting u(y) always as a two-digit number (10 ≤ s ≤ 99). In addition to recommendation12, the IUCr admits this practice as an option.

上述内容大意如下：

估计值y的数值及其标准不确定度u(y)不应使用过多的数字进行报告。但是，应以足够的精度引用y，以尽量减少后续计算中四舍五入误差*的影响。为了将y的舍入误差（用e表示）限制在u(y)的25%以内，u(y)应被引用到10~19范围内的两位有效数字上，也就是说y也被引用到相应的数字上，而u(y)被引用到2~9范围内的一位有效数字上。一般来说，不确定度应该四舍五入，而不是取最接近的数字。例如，键距为1.54249 Å，其标准不确定度s.u.为0.01532 Å应报道为1.542(16)Å（e = 3%），而键距为2.16352 Å标准不确定度s.u.为0.00481Å则应报道为2.164(5) Å（e = 10%）。相关系数通常应引用两位有效数字，除非其绝对值接近1.0，在这种情况下，应使用三位有效数字。

*如果u(y)由一位数或两位数表示，y值的最后一位数用s表示，则y的最大四舍五入误差为e = (50/s)%。因此，对于s = 1，e = 50%。在某些科学领域（如高能物理学），通常的做法是将最大舍入误差限制在5%，这相当于将u(y)始终引用为两位数（10 ≤ s ≤ 99）。除建议12外，IUCr还承认这种做法是一种选择。

视频讲解请参阅：

晶体数据审稿意见-IUCr建议的估计值报道格式：https://www.bilibili.com/video/BV1tbCDYMEpy

声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。

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