Imperial College London

Henry Rzepa

In the [previous
post](http://www.ch.imperial.ac.uk/rzepa/blog/?p=16704), I noted that a
chemistry publisher is about to repeat an earlier experiment in serving
pre-prints of journal articles. It would be fair to suggest that
following the first great period of journal innovation, the boom in
rapid publication "camera-ready" articles in the 1960s, the next period
of rapid innovation started around 1994 driven by the uptake of the
World-Wide-Web. The CLIC
project\[cite\]10.1080/13614579509516846\[/cite\] aimed to
embed additional data-based components into the online presentation of
the journal *Chem Communications,* taking the form of pop-up interactive
3D molecular models and spectra. The *Internet Journal of Chemistry* was
designed from scratch to take advantage of this new
medium.\[cite\]10.1080/00987913.2000.10764578\[/cite\] Here I take a
look at one recent experiment in innovation which incorporates
"augmented reality".\[cite\]10.1055/s-0035-1562579\[/cite\]

The title is interesting: "*Combination of Enabling Technologies to
Improve and Describe the Stereoselectivity of Wolff--Staudinger Cascade
Reaction*". One of these technologies relates to "microwave-assisted
flow generation of primary ketenes by thermal decomposition of
α-diazoketones at high temperature", but the journal presentation itself
attempts the "*faster interpretation of computed data via a new
web-based molecular viewer, which takes advantage from Augmented Reality
(AR) technology*". To access this component directly, go to the
link <https://leyscigateway.ch.cam.ac.uk/staudinger/> It is not
incorporated into the journal infrastructures as the CLIC project
attempted, but is perhaps closer to the model I noted in the previous
post of supporting (FAIR)  data associated with the article and hosted
separately from the journal.

What happens next depends rather on the Web browser you are using. With
many browsers and tablets, a conventional 3D molecular presentation
appears; there is no button present where the red arrow points. You will
find out this is because "*Augmented Reality is not available in your
browser, as the getUserMedia() API is not supported*"

![AR0](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR0.jpg){.aligncenter
.size-full .wp-image-16717 decoding="async" width="500"
srcset="https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR0.jpg 641w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR0-300x203.jpg 300w"
sizes="(max-width: 641px) 100vw, 641px"}

Some browsers (the latest Opera, FireFox, Chrome) do support this
feature, and a new AR button appears. Selecting this now layers the
video from the device camera onto the 3D molecular model; the molecule
now floats in the scene captured by the camera (which in the case below
is the room I am sitting in). After a few seconds you are urged to
"point the camera towards the AR marker". The supporting information
contains such AR markers as a navigation aid for the 3D coordinates
contained there. An example is:

![AR-markers](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-markers-1024x685.jpg){.aligncenter
.size-large .wp-image-16718 loading="lazy" decoding="async" width="450"
height="301"
srcset="https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-markers-1024x685.jpg 1024w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-markers-300x201.jpg 300w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-markers-768x514.jpg 768w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-markers.jpg 1040w"
sizes="(max-width: 450px) 100vw, 450px"}

If this marker is now brought into the camera view (by printing
it, *sic*) and holding it in front of the camera image, the marker
resolves into further data relevant to the molecule of interest, layered
into the existing scene of the room and the molecule. For the marker
above, it resolves to a reaction energy profile which reveals where the
specific molecule sits energetically in terms of the overall reaction.

![AR](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR.jpg){.aligncenter
.size-full .wp-image-16711 decoding="async" width="500"
srcset="https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR.jpg 807w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-285x300.jpg 285w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2016/08/AR-768x809.jpg 768w"
sizes="(max-width: 807px) 100vw, 807px"}

This layering of "heads up" molecular data into a scene comprising a 3D
molecular model and the human viewer of that molecule captured in video
is what defines the concept of "augmented reality" (the data being the
augmentation, rather than the human). 

Having now tried it out, I was left wondering whether this truly was a
great advance in enabling technology for chemistry journals. The role of
the camera seems primarily to capture the AR markers contained in the
supporting information; the presence of the reader in the video image
apparently inspecting the molecule could be regarded as a distraction.
The AR markers ([QR
codes](http://www.ch.imperial.ac.uk/rzepa/blog/?p=7311)) are merely
visual representations of a URL, which in the form of a DOI (as used in
this blog) to locate data is rather more familiar to most readers. The
DOI, by the way, carries further information in the form of metadata,
and which when sent to *e.g.* DataCite, [enables the data to be
found](http://www.ch.imperial.ac.uk/rzepa/blog/?p=15907). Does the data
need to be layered onto the molecule (and apparently floating in front
of the reader) to become usable? Could it instead be placed in a pop-up
or separate window of its own (as the 1994 CLIC project achieved)? Do
the AR markers enable the data to be **FAIR**? One can **F**ind the data
(albeit only by reading and printing the supporting information) and
view it in the AR scene, but is it **A**ccessible (can one access the
underlying numerical data?) or **I**nteroperable (place it into another
program) or **R**e-usable?

As with all enabling technologies, one has to always ask if that
technology helps or hinders. Or is the principle of KISS (keep it
simple) sometimes better? It is however good to see research groups
experimenting with these themes and meanwhile readers can judge for
themselves whether "heads up" [AR
augmentation](http://www.ch.imperial.ac.uk/rzepa/blog/?p=15972) of the
data describing research is indeed the next big thing.

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


In the previous post, I noted that a chemistry publisher is about to repeat an earlier experiment in serving pre-prints of journal articles. It would be fair to suggest that following the first great period of journal innovation, the boom in rapid publication “camera-ready” articles in the 1960s, the next period of rapid innovation started around 1994 driven by the uptake of the World-Wide-Web.

Rogue Scholar Beiträge

Journal innovations – the next step is augmented reality?