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zixy

专家顾问 (著名写手)

[求助] 100金币在线急求助BC类错误处理! 已有1人参与

数据报的错误应该比较常见,即:
Alert level B
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1 Check
#===============================================================================
Alert level C
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check

如那位热心朋友能帮忙处理一下,请及时联系呀,在线急等,谢谢了!
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tzeshyang

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【答案】应助回帖

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zixy: 金币+5, 有帮助, 谢谢你的热心参与! 2014-05-05 20:54:46
去LST文件里:

Most Disagreeable Reflections (* if suppressed or used for Rfree)

下面找到第一组的HKL(例如 1 2 3)

去RES文件里填

OMIT H K L

例如

OMIT 1 2 3

精修即可。。。
3楼2014-05-05 16:35:16
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zixy

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引用回帖:
3楼: Originally posted by tzeshyang at 2014-05-05 16:35:16
去LST文件里:

Most Disagreeable Reflections (* if suppressed or used for Rfree)

下面找到第一组的HKL(例如 1 2 3)

去RES文件里填

OMIT H K L

例如

OMIT 1 2 3

精修即可。。。

谢谢你的热心参与!
4楼2014-05-05 20:54:44
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zixy

专家顾问 (著名写手)

The data set should be modified. There is one reflection that seems to be affected by the beamstop and 1 reflection shows a (Iobs-Icalc)/sigma w > 10. Both reflections should be identified and deleted using the OMIT instruction. In addition, the data set seems to have been merged because there are no negative intensities. The final refinement should be re-performed without the two reflections mentioned above and without merging the data.

审稿人提的这个问题,只要omit就可以了吗,
请大家指点呀
5楼2014-05-05 20:55:47
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