Automatic Detection of Poor or Incorrect Single Crystal Structures可怜的或不正确的单晶结构的自动检测.pptVIP

下载本文档

7
0
约4.72千字
约 30页
2018-04-12 发布于江西
举报
版权申诉

Automatic Detection of Poor or Incorrect Single Crystal Structures可怜的或不正确的单晶结构的自动检测.ppt

1、原创力文档（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。。
2、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
3、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
4、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
5、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
6、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
7、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

Automatic Detection of Poor or Incorrect Single Crystal Structures可怜的或不正确的单晶结构的自动检测.ppt

Automatic Detection of Poor or Incorrect Single Crystal Structures A.L.Spek Utrecht University The Netherlands WHY AUTOMATED VALIDATION? IN THE PAST ========== - Single crystal structures determined by professional crystallographers Using serial detectors (~ 50 datasets/year) Using software they knew in detail Papers containing crystallographic results were refereed by fellow crystallographers Why Automated Validation? PRESENT: - Diminishing number of professional small molecule crystallographers (sites, teaching) Many crystal structures done by chemists with limited crystallographic background Using CCD detectors (~ 1000 datasets/year) Crystal structures solved using Black-Box crystallographic firmware Why Automated Validation? PROBLEMS: Exploding # of structural papers to review Limited # of referees with sufficient crystallographic knowledge Limited supporting information available for the reviewer (footnote/deposited) Papers increasingly refereed by non-crystallographers, unaware of pitfalls Why Automated Validation? IUCR: SOLUTION Provide and archive structural data in computer readable CIF format Automatic validation, with a computer generated report for authors and referees Journals enforcing a validation protocol EXAMPLE … where things went wrong THE CIF DATA STANDARD Driving Force: Syd Hall (IUCr/ Acta Cryst C) Early Adopted by XTAL SHELX(T)L Currently: Crystals,Texsan, Maxus etc. Acta Cryst. C/E – Electronic Submission Acta Cryst.:Automatic Validation at the Gate CIF data available for referees for detailed inspection (and optional calculations) Data retrieval from the WEB for published papers CCDC – Deposition in CIF-FORMAT VALIDATION QUESTIONS Single crystal validation addresses three important questions: 1 – Is the reported information complete? 2 – What is the quality of the analysis? 3 – Is the Structure Correct? IUCR-CHECKCIF IUCR-TESTS: MISSING DATA, PROPER PROCEDURE, QUALITY PLATON TESTS: SYMMETRY, GEOMETRY, DISPLACEMEN