FACT and FAIR with Big Data allows objectivity in science: The view of crystallography
FACT and FAIR with Big Data allows objectivity in science: The view of crystallography
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大数据的事实和公平使科学具有客观性：晶体学的观点
DOI：
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发表时间：
2019
期刊：
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通讯作者：
J. Helliwell
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作者：
J. Helliwell
出版物是研究人员确保科学发现所做的工作和解释的重要叙述。然而，正如英国皇家学会（The Royal Society）巧妙地指出的那样，“不相信任何人的话”（Nullius in verba），即基础数据的作用至关重要。因此，在文章中保留这些数据的客观性是由于读者能够检查作者的计算决策。但是如何实现完整的数据存档呢？这是原始数据归档的挑战，在大小和需要正确的元数据方面。在晶体学中处理的衍射数据和最终导出的分子坐标存档已经实现了相对于大多数领域的示范技术状态。IUCr通过其为《晶体学报》引入的checkcif开发和提交系统，开发了示范性的同行评议程序，包括叙述、基础结构因素、协调数据和验证报告。C，并随后发展为其他化学期刊。晶体学数据库同样取得了惊人的成功和可持续发展，在过去的50年左右。更广泛的科学数据领域正在庆祝FAIR数据协议，即数据可查找、可访问、可互操作和可重用[威尔金森等人，“评论：科学数据管理和管理的FAIR指导原则”，Sci。数据3,160018(2016)]。一些社会科学家还强调，需要的不仅仅是公平，数据应该是“FACT”，这是一个首字母缩略词，意思是公平、准确、保密和透明[van der Aalst等人，“负责任的数据科学”，Bus Inf. Syst。工程学报，59(5),311-313(2017)]，这是确保可重复性而不仅仅是可重用性的问题。（数据的保密性显然不太可能与我们的数据相关。）Acta结晶。B、C、E和IUCrData是我所知道的最接近事实和公平的，我在这里再次强调：叙述、自动“一般”验证检查和基础数据由主题专家（即专家裁判）彻底检查。IUCr期刊也是我所知道的最好的，它鼓励并加速了出版物中原始衍射数据集DOI的引用；IUCr衍射数据沉积工作组及其后继者IUCr数据委员会支持对原始衍射数据进行检查的愿望。
A publication is an important narrative of the work done and interpretations made by researchers securing a scientific discovery. As The Royal Society neatly states though, “Nullius in verba” (“Take nobody's word for it”), whereby the role of the underpinning data is paramount. Therefore, the objectivity that preserving that data within the article provides is due to readers being able to check the calculation decisions of the authors. But how to achieve full data archiving? This is the raw data archiving challenge, in size and need for correct metadata. Processed diffraction data and final derived molecular coordinates archiving in crystallography have achieved an exemplary state of the art relative to most fields. One can credit IUCr with developing exemplary peer review procedures, of narrative, underpinning structure factors and coordinate data and validation report, through its checkcif development and submission system introduced for Acta Cryst. C and subsequently developed for its other chemistry journals. The crystallographic databases likewise have achieved amazing success and sustainability these last 50 years or so. The wider science data scene is celebrating the FAIR data accord, namely, that data be Findable, Accessible, Interoperable, and Reusable [Wilkinson et al., “Comment: The FAIR guiding principles for scientific data management and stewardship,” Sci. Data 3, 160018 (2016)]. Some social scientists also emphasize more than FAIR being needed, the data should be “FACT,” which is an acronym meaning Fair, Accurate, Confidential, and Transparent [van der Aalst et al., “Responsible data science,” Bus Inf. Syst. Eng. 59(5), 311–313 (2017)], this being the issue of ensuring reproducibility not just reusability. (Confidentiality of data not likely being relevant to our data obviously.) Acta Cryst. B, C, E, and IUCrData are the closest I know to being both FACT and FAIR where I repeat for due emphasis: the narrative, the automatic “general” validation checks, and the underpinning data are checked thoroughly by subject specialists (i.e., the specialist referees). IUCr Journals are also the best that I know of for encouraging and then expediting the citation of the DOI for a raw diffraction dataset in a publication; examples can be found in IUCrJ, Acta Cryst D, and Acta Cryst F. The wish for a checkcif for raw diffraction data has been championed by the IUCr Diffraction Data Deposition Working Group and its successor, the IUCr Committee on Data.