publication . Conference object . Article . 2019

FACT and FAIR with big data allows objectivity in science: the view of crystallography

John R. Helliwell;
Open Access
  • Published: 21 Jul 2019
  • Publisher: Zenodo
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...
free text keywords: Crystallographic data, Spectroscopy, Condensed Matter Physics, Instrumentation, Radiation, Inorganic Chemistry, Physical and Theoretical Chemistry, General Materials Science, Biochemistry, Structural Biology, ARTICLES, Experimental Methodologies, Computer science, Citation, Objectivity (philosophy), media_common.quotation_subject, media_common, Raw data, Data management, business.industry, business, Crystallography, Acronym, Metadata, Big data, nobody, Epistemology, lcsh:Crystallography, lcsh:QD901-999
18 references, page 1 of 2

1.Bragg W. H., “ The X-ray spectrometer,” Nature 94, 199–200 (1914).10.1038/094199a0 [DOI]

2.Bragg W. L., “ The structure of some crystals as indicated by their diffraction of X-rays,” Proc. R. Soc. London, Ser. A 89, 248–277 (1913).10.1098/rspa.1913.0083 [OpenAIRE] [DOI]

3.Bragg W. L., The Development of X-Ray Analysis ( Dover, New York, 1975).

4.Brink A. and Helliwell J. R., “ Why is interoperability between the two fields of chemical crystallography and protein crystallography so difficult?,” IUCrJ 6, 788–793 (2019).10.1107/S2052252519010972 [OpenAIRE] [DOI]

5.Grabowski M., Langner K. M., Cymborowski M., Porebski P. J., Sroka P., Zheng H., Cooper D. R., Zimmerman M. D., Elsliger M.-A., Burley S. K., and Minor W., “ A public database of macromolecular diffraction experiments,” Acta Crystallogr., Sect. D 72, 1181–1193 (2016).10.1107/S2059798316014716 [DOI]

6.Hall S. R. and McMahon B., “ The implementation and evolution of STAR/CIF ontologies: Interoperability and preservation of structured data,” Data Sci. J. 15(3), 1–15 (2016).10.5334/dsj-2016-003 [OpenAIRE] [DOI]

7.Helliwell J. R., “ Data science skills for referees: Biological X-ray crystallography,” Crystallogr. Rev. 24, 263–272 (2018).10.1080/0889311X.2018.1510878 [DOI]

8.Helliwell J. R., McMahon B., Guss M., and Kroon-Batenburg L. M. J., “ The science is in the data,” IUCrJ 4, 714–722 (2017).10.1107/S2052252517013690 [OpenAIRE] [DOI]

9.Helliwell J. R., Minor W., Weiss M. S., Garman E. F., Read R. J., Newman J., van Raaij M. J., Hajdu J., and Baker E. N., “ Findable accessible interoperable re-usable (FAIR) diffraction data are coming to protein crystallography,” Acta Crystallogr., Sect. D 75, 455–457 (2019)10.1107/S2059798319004844 [DOI]

10.Kroon-Batenburg L. M. J. and Helliwell J. R., “Experiences with making diffraction image data available: What metadata do we need to archive?,” Acta Crystallogr., Sect. D 70, 2502–2509 (2014).10.1107/S1399004713029817 25286836 [OpenAIRE] [PubMed] [DOI]

11.Kroon-Batenburg L. M. J., Helliwell J. R., McMahon B., and Terwilliger T. C., “Raw diffraction data preservation and reuse: Overview, update on practicalities and metadata requirements,” IUCrJ 4, 87–99 (2017).10.1107/S2052252516018315 [DOI]

12.Maia F. R. N. C., “ The coherent X-ray imaging data bank,” Nat. Methods 9, 854–855 (2012).10.1038/nmeth.2110 22936162 [OpenAIRE] [PubMed] [DOI]

13.Meyer G. R., Aragão D., Mudie N. J., Caradoc-Davies T. T., McGowan S., Bertling P. J., Groenewegen D., Quenette S. M., Bond C. S., Buckle A. M., and Androulakis S., “ Operation of the Australian Store.Synchrotron for macromolecular crystallography,” Acta Crystallogr., Sect. D 70, 2510–2519 (2014).10.1107/S1399004714016174 25286837 [OpenAIRE] [PubMed] [DOI]

14.Meyer P. al., “ Data publication with the structural biology data grid supports live analysis,” Nat. Commun. 7, 10882 (2016).10.1038/ncomms10882 26947396 [OpenAIRE] [PubMed] [DOI]

15.Strickland P., McMahon B., and Helliwell J. R., “ Integrating research articles and supporting data in crystallography,” Learned Publishing 21(1), 63–72 (2008).10.1087/095315108X248347 [DOI]

18 references, page 1 of 2
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