visualisation of chemical data
Download
Skip this Video
Download Presentation
Visualisation of chemical data

Loading in 2 Seconds...

play fullscreen
1 / 12

Visualisation of chemical data - PowerPoint PPT Presentation


  • 137 Views
  • Uploaded on

Visualisation of chemical data. Use cases for publication of crystal structures. Brian McMahon Research & Development Officer International Union of Crystallography 5 Abbey Square Chester CH1 2HU [email protected] DataCite Summer Meeting, Hannover 7-8 June 2010.

loader
I am the owner, or an agent authorized to act on behalf of the owner, of the copyrighted work described.
capcha
Download Presentation

PowerPoint Slideshow about ' Visualisation of chemical data' - chloe


An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -
Presentation Transcript
visualisation of chemical data
Visualisation of chemical data

Use cases for publication of crystal structures

Brian McMahon

Research & Development Officer

International Union of Crystallography

5 Abbey Square

Chester CH1 2HU

[email protected]

DataCite Summer Meeting, Hannover

7-8 June 2010

international union of crystallography
International Union of Crystallography
  • International Scientific Union
  • Publishes 8 research journals:
  • Acta Crystallographica Section A: Foundations of Crystallography
  • Acta Crystallographica Section B: Structural Science
  • Acta Crystallographica Section C: Crystal Structure Communications
  • Acta Crystallographica Section D: Biological Crystallography
  • Acta Crystallographica Section E: Structure Reports Online
  • Acta Crystallographica Section F:Structural Biology and Crystallization Communications
  • Journal of Applied Crystallography
  • Journal of Synchrotron Radiation
  • Publishes major reference work International Tables for Crystallography (8 volumes)
  • Promotes standard crystallographic data file format (CIF)
crystal structure reports data rich scientific articles
Crystal Structure reports - data-rich scientific articles
  • 3-d positional coordinates
  • Atomic motions
  • Molecular geometry
  • Chemical bonding
  • Crystal packing
  • Chemical behaviour arising from structure
  • Two dedicated IUCr journals: Acta Cryst. C, E
  • Important part of scientific discussion in many other titles: Acta Cryst. B, D, F
data that inform the discussion
Data that inform the discussion

Raw data

(image plate, diffractometer, film)

Derived data

(six-dimensional structural model)

Primary data

(structure factors)

structural data sets integral to publication
Structural data sets integral to publication

Every structural paper has an associated data set (CIF)

These are free to access, even for subscription journals

Hence accessible from browsable Table of Contents (as well as from article)

User can download CIF data set directly

Or visualise the structure interactively in three dimensions

... using a standard view supplied by a visualisation applet (Jmol) ...

... or a \'helper\' application of the reader\'s choosing (Mercury)

enhanced figures
Enhanced figures

IUCr journals provide an authoring toolkit for creating enhanced figures –

Data visualisations crafted by the author (but allowing the reader to interact fully with the data and create other visualisations if desired)

The enhanced figure will appear (with caption) as a normal figure in the online journal; the PDF/print editions will have an equivalent static view.

Additional views and interactive features can be added by the author if desired.

data sources
Data sources

The structural data (CIF) can be uploaded to the journal production office ...

... from the user\'s hard drive (as part of the article submission process) ...

... from an external database using a known accession code (e.g. dn3141 for Crystallography Journals Online, 3dez for Protein Data Bank) ...

... or from a registered data DOI (e.g. 10.2210/pdb3dez/pdb)

dois for crystallographic structures 1
DOIs for crystallographic structures (1)

Article in IUCr Crystallography Journals Online

  • Acta Cryst. (2010). C66, o274-o278  [ doi:10.1107/S0108270110015532 ] Different hydrogen-bonding modes in two closely related oximes, G. Dutkiewicz, H. S. Yathirajan, R. Ramachandran, S. Kabilan and M. Kubicki
  • Describes structures of two molecules: 1-chloroacetyl-3-ethyl-2,6-diphenylpiperidin-4-one oxime, C21H23ClN2O2 (at two distinct temperatures) and 1-chloroacetyl-2,6-diphenyl-3-(propan-2-yl)piperidin-4-one oxime, C22H25ClN2O2
  • IUCr identifier: dn3141 points to article and associated data sets
  • DOI: 10.1107/S0108270110015532/dn3141sup1.cif
    • DOI for data set (CrossRef) delivers data file directly
    • One data file, three distinct data sets (file internally partitioned, data_I, data_I100K, data_II)
  • Other supplementary data sets available (processed experimental data)
    • DOIs: 10.1107/S0108270110015532/dn3141Isup2.hkl etc.
    • Separate data file for each of three refined structures
dois for crystallographic structures 2
DOIs for crystallographic structures (2)

Macromolecular structure from Protein Data Bank

  • Orotate phosphoribosyltransferase from Streptococcus mutans
  • PDB code: 3dez points to structure, associated data files, sequence, visualizations etc.
  • DOI: 10.2210/pdb3dez/pdb
    • DOI for data set (CrossRef) delivers data file directly
    • One data file, one distinct data set (protein structure)
  • DOI of associated publication: 10.1107/S1744309110009243
    • Acta Cryst. (2010). F66, 498-502  [ doi:10.1107/S1744309110009243 ] Structure of orotate phosphoribosyltransferase from the caries pathogen Streptococcus mutans, C.-P. Liu, R. Xu, Z.-Q. Gao, J.-H. Xu, H.-F. Hou, L.-Q. Li, Z. She, L.-F. Li, X.-D. Su, P. Liu and Y.-H. Dong
  • PDB also archives structure factors (processed experimental data sets)
    • One per refined structure
    • No distinct DOI assigned
  • PDB does not (yet) archive primary data sets
    • More than one per refined structure
dois for crystallographic structures 3
DOIs for crystallographic structures (3)

Crystal structure in U. Southampton eCrystals repository

  • 2,2-dibutyl-1,3-propanediol
  • eCrystals accession code: 643 points to structure, associated data files, visualizations etc.
  • DOI: 10.3737/ecrystals.chem.soton.ac.uk/643
    • DOI assigned by CrossRef delivers portal page to all associated data files
    • Portal links to raw data sets (archived off-site at STFC Atlas Facility)
    • Portal links to derived information (chemical structure as CML files)
  • DOI of associated publication:
    • Publisher-assigned DOI if structure published in peer-reviewed journal
    • unpublished
dois for crystallographic structures 4
DOIs for crystallographic structures (4)

Unilever Cambridge Centre for Molecular Informatics / Project XYZ

  • Proposal for JISC project (partners: IUCr, BioMedCentral, OKF)
  • Explore data overlay journal: linking, validation, rights relating to crystal structures:
    • Published (variety of commercial/society publishers)
    • Unpublished (repositories, laboratory collections)
    • Auto-generated annotation
  • DOI:
    • Strategy not yet elaborated. Probably includes:
    • DOI assigned by DataCite delivers portal page to all associated data files
    • Portal links to derived information (chemical structure as CML files)
  • DOI of associated publication:
    • Publisher-assigned DOI if structure published in peer-reviewed journal
    • unpublished
dois for crystallographic structures summary
DOIs for crystallographic structures: summary
  • IUCr Crystallography Journals Online
  • DOI for article (CrossRef)
  • Separate DOI for data set (CrossRef)
  • Protein Data Bank
  • DOI for data set (CrossRef)
  • eCrystals / University of Southampton
  • DOI for data collection (CrossRef)
  • Unilever Cambridge Centre for Molecular Informatics / Project XYZ
  • DOI for data collection? (DataCite)

* Need consistent protocols for retrieving data set from larger data collection

ad