Imperial College London

Henry Rzepa

I want to describe a recent attempt by a group of collaborators to share
the research data associated with their just published
article.\[cite\]10.1021/jacs.5b13070\[/cite\]

[![](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/04/277.jpg){decoding="async"
width="450"}](http://doi.org/10.14469/hpc/244){target="_blank"}

I am here introducing things in a hierarchical form *(i.e.* not
necessarily the serial order in which actions were taken).

1.  The data repository selected for the data sharing is described by
    ([m3data](http://www.ch.imperial.ac.uk/rzepa/blog/?p=16251){target="_blank"})
    doi:
    [10.17616/R3K64N](http://doi.org/10.17616/R3K64N){target="_blank"}\[cite\]10.17616/R3K64N\[/cite\]

2.  A collaborative [project collection]{style="color: #0000ff;"} was
    established on this repository (doi:
    [10.14469/hpc/244](http://doi.org/10.14469/hpc/244){target="_blank"}\[cite\]10.14469/hpc/244\[/cite\]).
    This data collection has some of the following attributes:

3.  Its metadata is sent here:
    [https://search.datacite.org/ui?&q=10.14469/hpc/244](https://search.datacite.org/ui?&q=10.14469/hpc/244){target="_blank"}
    where it can be queried for other details.

4.  The project collaborators are all identified by their ORCID, used to
    obtain further individual information about the researchers. This
    information is also propagated to the metadata sent to DataCite.

5.  In the section labelled **associated DOIs** there is a link to
    the recently published peer-reviewed article, which itself cites the
    data *via* doi:
    [10.14469/hpc/244](http://doi.org/10.14469/hpc/244){target="_blank"}
    and which thus establishes a [bidirectional
    link]{style="color: #0000ff;"} between the article and its data.

6.  Also in the **associated DOIs section** are other DOIs (to two
    figures and two tables) held in a separate location. One example:
    doi:
    [10.14469/hpc/332](http://10.14469/hpc/332doi.org/){target="_blank"}\[cite\]10.14469/hpc/332\[/cite\])
    which illustrates the original type of data sharing [we started
    about
    10](http://www.ch.imperial.ac.uk/rzepa/blog/?p=701){target="_blank"}
    years ago. This form has been variously called a \"WEO\" or
    Web-enhanced object (by the ACS) or interactivity boxes (RSC, etc).
    In such WEOs, we wrap the data into an interactive visual appearance
    using Jmol or JSmol software. The data itself is directly available
    to the reader using the Jmol export functions (right mouse click in
    the visual window).

     

    - In this specific example the WEO has been assigned its DOI using
      the repository noted above.\[cite\]10.17616/R3K64N\[/cite\] 
    - We have in the past also used
      Figshare\[cite\]10.17616/R3PK5R\[/cite\]) for this purpose, see
      *e.g.*
      [10.6084/m9.figshare.1181739](https://wl.figshare.com/articles/1181739/embed?show_title=1){target="figshare"}^‡^
    - The WEO itself can itself reference a more complete set of data
      used to create the visual appearance, for example data that
      allows the wavefunction of the molecule to be computed,  doi:
      [10.6084/m9.figshare.2581987.v1](http://doi.org/10.6084/m9.figshare.2581987.v1){target="_blank"}\[cite\]10.6084/m9.figshare.2581987.v1\[/cite\]
      In this instance this is held on the
      Figshare\[cite\]10.17616/R3PK5R\[/cite\] repository.

7.  The collection has another section labelled **Members.** These are
    individual datasets associated with the collection and held on the
    SAME repository as the collection itself. In this case, there are
    five such members, two of which are listed below:

     

    1.  [10.14469/hpc/281](https://doi.org/10.14469/hpc/281)\[cite\]10.14469/hpc/281\[/cite\]
        contains a variety of other data such as outputs from an IRC
        (intrinsic reaction coordinate), energy profile diagrams and ZIP
        archives of other calculations.

    2.  [10.14469/hpc/272](http://doi.org/10.14469/hpc/272){target="_blank"}\[cite\]10.14469/hpc/272\[/cite\]
        itself contains five members, one of which is *e.g.*

         

        - [10.14469/hpc/267](http://doi.org/10.14469/hpc/267){target="_blank"}\[cite\]10.14469/hpc/267\[/cite\]
          which contains a ZIP archive with NMR data ([see
          here](http://www.ch.imperial.ac.uk/rzepa/blog/?p=15916){target="_blank"}
          for how this might be packaged in the future) and a file for a
          GPC (chromatography) instrument.
        - This last item also contains a new section labelled
          **Metadata**, which includes *e.g. *the InChI key and InChI
          string for the molecule whose properties are reported.

If this mode of presenting data seems a little more complex than a
single monolithic PDF file, its because its designed for:

1.  collaboration between scientists, potentially at different locations
    and institutions.
2.  attribution of provenance/credit for the individual items (via
    ORCID).
3.  separate date stamping by the various contributors.
4.  providing bi-directional links between data and publications.
5.  holding what we call **FAIR** (findable, accessible, interoperable
    and reusable) data, rather than just data encapsulated in a PDF
    file.
6.  Collecting, storing and sending metadata for aggregation in a formal
    way, *i.e.* to DataCite using a formal schema to render the metadata
    properly searchable.

Thus
[10.14469/hpc/244](http://www.ch.imperial.ac.uk/rzepa/blog/?p=15552#comment-184713://doi.org/10.14469/hpc/244){target="_blank"}
represents our most complex attempt yet at such collaborative FAIR data
sharing with multiple contributors. The tools for packaging many of the
datasets are still quite limited (see again
[here](http://www.ch.imperial.ac.uk/rzepa/blog/?p=15916){target="_blank"})
and the design is still being optimised (call it α). When the
repository\[cite\]10.17616/R3K64N\[/cite\] has been more extensively
tested, we intend to make it available as open source for others to
experiment with. And of course, when this happens the source code too
will have its own DOI!

------------------------------------------------------------------------

^‡^A refactoring of the Figshare site in December 2015 meant that the
DOI no longer points directly to the WEO, and you have to follow a
manually inserted link on that page to see it.

::: {.wp_orcid_field}
[https://orcid.org/0000-0002-8635-8390](https://orcid.org/0000-0002-8635-8390){target="_blank"
rel="author"}
:::


I want to describe a recent attempt by a group of collaborators to share the research data associated with their just published article.[cite]10.1021/jacs.5b13070[/cite]     	   	I am here introducing things in a hierarchical form
<em>
 (i.e.
</em>
not necessarily the serial order in which actions were taken). 		The data repository selected for the data sharing is described by (m3data) doi: 10.17616/R3K64N[cite]10.17616/R3K64N[/cite] 	 		A

Messages de Rogue Scholar

Collaborative FAIR data sharing.