Mobile devices are now mainstream handheld computers providing access to computational power and storage that a decade ago was available only on desktop computers. In terms of chemistry informatics the majority of capabilities that were previously found only on desktop computers is fast migrating to mobile devices making use of the combination of powerful visualization capabilities, fast cloud-based calculations, websites optimized for the mobile platforms, and delivering “apps”. This presentation will provide an overview of how access to chemistry continues to be made increasingly mobile and specifically on how the Royal Society of Chemistry is contributing to this computing environment.
Chemistry made mobile – the expanding world of chemistry in the hand
1. Chemistry made mobile – the
expanding world of
chemistry in the hand
Antony J Williams
ACS San Diego March 2012
2. Mobilizing Chemistry
We live in the time of “Generation App”
Mobile devices, apps, cloud-based services and
databases provide “Chemistry in the Hand”
Hundreds of apps for multiple mobile devices are
appearing: iPhone, iPads, Android, Blackberry etc.
It’s not just Chemistry…Science has gone Mobile..
3. Increasing Mobility…
For this audience…how mobile are we?
Smartphone?
Tablet?
Apple iOS?
Android?
Who does NOT have a tablet or smartphone?
4. Mobile Chemistry is not new
http://www.scientificcomputing.com/chemistry-databases-in-the-palm.aspx
5. Now Mobile Chemistry is different..
Chemistry is made mobile as
Websites
Apps
Podcasts
eBooks
And then…
13. This Presentation….segregates
Publisher apps
Accessing publications
eBooks
Theoretical chemistry
Data and chemical dictionaries
Chemical calculators
Safety and Hazards
Chemical Reactions
Structure drawing apps
Analytical chemistry
Biomolecules
14. Scientific Publishers Apps
Scientific publishers release apps to:
Provide mobile access to content
Search and deliver content to its registered users
and engage other possible users
Greater accessibility means greater readership
Revenue generation from the content, not the app
16. Do YOU read “mobile” scientific papers?
I am a browser of papers on my iPhone…
I will read PDF files on my tablet
But I read my “Nook books” on my Nook, my
computer, iPhone and iPad…
17. Accessing Publications
Various apps are available for accessing and
searching across the literature
CAS’ Scifinder Mobile
Accessing PubMed
Apps are available for managing your own
publication library – integrated to desktop
applications
Mendeley
Papers
24. eBooks
iPad: http://tinyurl.com/yecg69d
Mobile devices can deliver “books” as “apps”
An ideal example in Chemistry is Theodore
Gray’s “The Elements”
An eBook with rotatable objects, 3D stereoscopic
images, videos, linked to the Wolfram Alpha
computational engine and even a song…
28. The Future of Chemistry eBooks
What will we see?
eBooks already link to computational engines
3D rotating molecules are expected – stereoscopic
viewing will become standard?
Kinect type interface for a tablet?
Interactive graphing – data mine public websites to
include data
Direct model generation and prediction
But doesn’t this sound like an ELN set of tools???
29. Theoretical Chemistry
Only a small number of theoretical chemistry
apps are available
Theoretical chemistry means so much math so
chemistry integrated to math functions would
make sense….Think Wolfram Alpha and
Mathematica
30. Atom in a Box
iPod, iPhone and iPad: http://tinyurl.com/69mht5f
32. Data and Chemical Dictionaries
Apps are ideal for delivering reference data
Public domain data has been assembled into
small collections and delivered via app interfaces
Data collections include
Elements
Lists of chemicals
Drugs and Medications
43. Chemical Safety and Hazards
Chemical safety data is simply data tables
Most safety/hazard data are public domain and
simply rewrapped for app-based delivery
46. Structure Drawing as an entry point
Structure entry as an entry point to:
Calculations (formula, mass)
Predictions (local or server-based)
Systematic name generation, logP, pKa, NMR
prediction, etc.
Database lookup
On device dictionaries (because space doesn’t
matter!)
Internet-hosted databases (because the latest
content does matter)
49. Structure drawing on Mobile
Personal experiences…I don’t work in a lab now
I mostly draw structures to show the capability
If I draw it’s to search a database but mostly I
search by name
Structure drawing to “publish”? I don’t write
papers on a tablet yet? Who does? Do you
draw structures on a tablet to publish?
52. Structure Searching ChemSpider
Right platform, Right partner
ChemSpider Mobile app – don’t reinvent the wheel
Choose the best partners - Alex Clark
MMDS app, Yield101, Reaction 101, etc…
Three days from tweet to Green Solvent app on
iTunes: http://tinyurl.com/3b4sr5l
57. Chemical Reactions
Chemical reactions are very amenable to serving
up on mobile applications
What is available now?
Teaching basics of chemical reactions
Look-ups against reaction databases
Reaction mechanisms
65. Analytical Chemistry
Various type of analytical science can be served:
General capabilities
Spectral display
Tables of constants
NMR
Active nuclei, frequencies
Chemical shift prediction
Mass Spectrometry
Mass calculation:
Infrared
Others….
70. Spectra in the hand
Future (maybe it’s done?) –
spectra processed and sent to
your phone for viewing
Search spectra against an online
database for structure
identification
“Handheld spectrometers” with ChemDoodle Widgets
database lookup in the cloud
73. “App-Based Spectroscopy”
What could be possible for spectra?
Process
View
Predict
Analyse
Already available
Do we need to process?
View
Predict
Analyse
85. It is so difficult to navigate…
IP?
What’s the
structure?
Are they in
our file?
What’s
similar?
What’s the
Pharmacology target?
data?
Known
Pathways?
Competitors?
Working On
Connections Now?
to disease?
Expressed in
right cell type?
86. Open PHACTS Project
Develop a set of robust standards…
Implement the standards in a semantic integration hub
Deliver services to support drug discovery programs in
pharma and public domain
22 partners, 8 pharmaceutical companies, 3 biotechs
36 months project
Guiding principle is open access, open usage, open source
- Key to standards adoption -
89. Mobile Annotation and Nanopubs
Since we read papers, look at databases, make
judgments…and so much on mobile devices…we
should annotate! Mobile will be an enabler..
An assertion can be a “nanopublication”.
Scientist X asserts
This relationship is false…
A new relationship exists…
This data suggests…
This work is related to…
And commonly Twitter is an assertion interface!
93. Sourcing information about SciApps
Lots of Science Apps
Different platforms, different versions
How do you find them?
Where can developers post information about
their apps? NOT Wikipedia!
94. Conflict of Interest on Wikipedia
Wikipedia is an encyclopedia so
Where is a good place to centralize App details?
95. There’s a lot of Mobile Chemistry!
Categorization of chemistry apps. More later…
96. Sourcing information about SciApps
http://www.scimobileapps.com/
Where can developers post information about
their apps? NOT Wikipedia!
iTunes does not segregate based on science
SciMobileApps Wiki…
106. Are we there yet???
Vendor QR codes could link
directly to:
Vendor website to reorder
Safety/Toxicity data
Reference data (spectra)
ChemSpider/PubChem
107. Conclusions
“Mobile” is far from novel…it’s mainstream
Every ACS there is more mobile adoption – and
regular sessions on Mobile!
Chemistry apps are now commonplace
From here it will be:
Federated data access
More creative tools for collaboration
Hopefully more crowdsourced participation in
mobile-enabled curation, annotation and
“nanopublication” generation.
108. ACS Philadelphia 2012
Harry Pence and Antony Williams session
Mobile devices, augmented
reality, and the mobile classroom.
Abstracts Welcome
109. Acknowledgments
Sean Ekins – SciMobileApps wiki
Alex Clark – ChemSpider Mobile
RSC Cheminformatics team – Mobile ChemSpider and
ChemSpider SyntheticPages
JC Bradley and Andy Lang – SpectralGame
Kevin Thiesen – ChemDoodle
James Jack – ChemMobi
110. Other Resources
Smart Phones – A Powerful Tool in the Classroom
Mobile chemistry - chemistry in your hands and in
your face
Mobile apps for chemistry in the world of drug
discovery
Slideshare presentations
Chemistry in the hand the delivery of structure
databases and spectroscopy gaming on mobile devices
Chemistry in your hand using mobile devices to access
public chemistry compound data