{"title":"化学晶体学:什么时候“坏数据”是“好数据”?","authors":"A. Thompson","doi":"10.1080/0889311X.2019.1569643","DOIUrl":null,"url":null,"abstract":"Abstract There is an increasing trend to reduce diffraction data collection to a set of numbers and the crystallography to a set of criteria. Many of these criteria have been passed on through generations of crystallographers. In Chemical Crystallography, the majority of small-molecule singe crystal diffraction data are still collected using laboratory equipment. Herein we review the methods for analysing data, discuss some of the influences on data quality and try to determine whether some of the validation tropes widely used are sound advice, or ‘Chinese Whispers’.","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"25 1","pages":"3 - 53"},"PeriodicalIF":2.0000,"publicationDate":"2019-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1569643","citationCount":"5","resultStr":"{\"title\":\"Chemical Crystallography: when are ‘ bad data’ ‘good data’?\",\"authors\":\"A. Thompson\",\"doi\":\"10.1080/0889311X.2019.1569643\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract There is an increasing trend to reduce diffraction data collection to a set of numbers and the crystallography to a set of criteria. Many of these criteria have been passed on through generations of crystallographers. In Chemical Crystallography, the majority of small-molecule singe crystal diffraction data are still collected using laboratory equipment. Herein we review the methods for analysing data, discuss some of the influences on data quality and try to determine whether some of the validation tropes widely used are sound advice, or ‘Chinese Whispers’.\",\"PeriodicalId\":54385,\"journal\":{\"name\":\"Crystallography Reviews\",\"volume\":\"25 1\",\"pages\":\"3 - 53\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2019-01-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1080/0889311X.2019.1569643\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystallography Reviews\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/0889311X.2019.1569643\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystallography Reviews","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/0889311X.2019.1569643","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Chemical Crystallography: when are ‘ bad data’ ‘good data’?
Abstract There is an increasing trend to reduce diffraction data collection to a set of numbers and the crystallography to a set of criteria. Many of these criteria have been passed on through generations of crystallographers. In Chemical Crystallography, the majority of small-molecule singe crystal diffraction data are still collected using laboratory equipment. Herein we review the methods for analysing data, discuss some of the influences on data quality and try to determine whether some of the validation tropes widely used are sound advice, or ‘Chinese Whispers’.
期刊介绍:
Crystallography Reviews publishes English language reviews on topics in crystallography and crystal growth, covering all theoretical and applied aspects of biological, chemical, industrial, mineralogical and physical crystallography. The intended readership is the crystallographic community at large, as well as scientists working in related fields of interest. It is hoped that the articles will be accessible to all these, and not just specialists in each topic. Full reviews are typically 20 to 80 journal pages long with hundreds of references and the journal also welcomes shorter topical, book, historical, evaluation, biographical, data and key issues reviews.