The ChemSpider database is a resource hosted by the Royal Society of Chemistry. With over 28 million unique chemicals on the database linked out to over 400 data sources the platform provides access to experimental and predicted data (properties, spectra etc.), links to publications, patents and a myriad of other resources. The ChemSpider database has been used as the foundation of a number of other resources for chemists including ChemSpider SyntheticPages, the Learn Chemistry Wiki and the Spectral Game. This presentation will provide an overview of ChemSpider and discuss how chemists can both derive value from and contribute to the content available from the database and its related resources. We will also discuss our view of future platform for managing personal, institutional and public chemistry in a shared environment.

1. RSC|ChemSpider – The Online
Chemistry Database Where
Community Contributions Count

2. ChemSpider
 The RSC’s Online Chemical Database
 A central hub for chemists to source information
 >28 million unique chemical records
 Aggregated from >400 data sources
 Chemicals, spectra, CIF files, movies, images,
podcasts, links to patents, publications,
predictions
 A central hub for chemists to deposit & curate data

3. Answer Questions with ChemSpider
 Questions a chemist might ask…
 What is the melting point of n-heptanol?
 What is the chemical structure of Xanax?
 Chemically, what is phenolphthalein?
 What are the stereocenters of cholesterol?
 Where can I find publications about xylene?
 What are the different trade names for Ketoconazole?
 What is the NMR spectrum of Aspirin?
 What are the safety handling issues for Thymol Blue?

4. I want to know about “Vincristine”

5. I want to know about “Vincristine”
If all algorithms work then
everything on the page is
correct by default except
the name!

6. Vincristine: Identifiers and Properties

7. Vincristine: Identifiers and Properties

8. Vincristine: Vendors and Sources

9. Vincristine: Patents

10. Vincristine: Articles

11. ChemSpider : Spectra Linked

12. Spectra Linked

13. Multiple Spectra for One Structure

14. ChemSpider ID 24528095 H1 NMR

15. ChemSpider ID 24528095 C13 NMR

16. ChemSpider ID 24528095 HHCOSY

17. ChemSpider ID 24528095 HSQC

18. ChemSpider ID 24528095 HMBC

19. About Structures

20. The InChI Standard

21. InChIKeys
Search the Web by Structure

22. InChIs

23. Searches: The INTERNET
All ChemSpider and Internet searches are “simply algorithms”
but synonym searching is based on an assertion

24. Validated Names for Searching…

25. Scientists are measured by…
 Impact
 Citations
 Papers
 Patents
 Funding
 and increasingly by “Alt-Metrics” – what you say,
what you contribute, your data depositions, your
code in repositories, your voice in the network,
your activities on Facebook (be careful!)

26. If it was not just about me…

27. If it was not just about me…
 We might have a community
built encyclopedia
 I might know where the best
restaurants are
 I might get good advice on
books to read
 I might know which movies
to watch
 I might know which plumber
to call
 Data might just be Open

28. If it was not just about me…
 We might have a community
built encyclopedia
 I might know where the best
restaurants are
 I might get good advice on
books to read
 I might know which movies
to watch
 I might know which plumber
to call
 Data might just be Open

29. The Social Network
 Career-wise NOT having a personal presence
online will be a detriment
 Self-marketing
 Establishing a profile
 Getting on the record
 Collaborative Science
 Demonstrating a skill set
 Measured using alternative metrics
 Contributing to the public peer review process

30. Social Networking Tools
 A growing number of social networking tools:
 Facebook
 Twitter
 Linked-In
 Flickr
 YouTube
 Blogs
 Communities
 Collaborative environments

31. Chemistry Social Networking
 Methods of sharing MY chemistry online include:
 Wikis or blogs
 Slideshare for presentations
 YouTube for videos
 Flickr, Wikimedia etc. for images
 PubChem for assay data
 NMRShiftDB for NMR assignments
 GoogleDocs for data

32. Your profile online…

33. Establish a Mendeley Account
http://www.mendeley.com/profiles/antony-williams/

34. ResearchGate
http://www.researchgate.net/profile/Antony_Williams/

35. Microsoft Academic Search
http://academic.research.microsoft.com/Author/12789419

36. The Alt-Metrics Manifesto
 http://altmetrics.org/manifesto/

37. What is my ImpactStory?

38. ImpactStory

39. Enabled by ORCID…

40. The Linked Network

41. There is much to be linked

42. The World of Contribution
 Times have changed
 Immediacy of social networks
 Commenting on articles/data is here
 The “participating scientist” has high profile
 And who can be a scientist now???

43. A Ten Year Old Scientist

45. Share Science!!! Not Just Yourself
 If you have time, and the inclination, become a
community contributor
 Share your expertise in the new world of openness
 Share your Open Source code
 Share your data and your model
 Share your Figures
 Contribute to Wikis – Wikipedia and others
 Become an Open Notebook Scientist

46. Expose Data and Figures on FigShare

47. Expose Data and Figures on FigShare

48. ChemSpider SyntheticPages
 Many syntheses are not published but are of value
 A database of synthesis procedures built for the
community, by the community.
 Peer-reviewed by the community
 Each contribution DOI’ed. Develop online scientific
reputation at a time of “micro-publications”
 Integrates semantic mark-up and visualization tools

49. ChemSpider SyntheticPages
http://cssp.chemspider.com

51. ChemSpider SyntheticPages

52. Submission process
 Register as a user
 Use the Submit button and fill in the fields…

53. Submission Process
 Submissions reviewed by editorial board
 Published as is or comments sent to author
 Online Peer Review process – engage chemists
in ongoing discussions and feedback loop
 Data supported include web movies, images, live
spectra etc.

54. Recent Submissions

57. Interactive Data

59. Most Accessed

60. Is it working?
 Show of hands…
 How many of you know ChemSpider?
 How many of you know CSSP?
 Have any of you submitted to CSSP?
 Low submissions but some dedicated authors

61. Popular Authors

62. Is it working?
 Show of hands…
 How many of you know CSSP?
 Have any of you submitted to CSSP?
 Low submissions but some dedicated authors
 What reasons are there you would not publish?
 Time
 Approval from supervisor
 Need to keep the science quiet
 Publishing on CSSP prevents future publishing?

63. Contributing to The Quality of Data
What is the Structure of Vitamin K?

64. Contributing to The Quality of Data
What is the Structure of Vitamin K?
A lipid cofactor that is required for normal blood
clotting. Several forms of vitamin K have been
identified: VITAMIN K1 (phytomenadione)
derived from plants, VITAMIN K2
(menaquinone) from bacteria & synthetic
naphthoquinone provitamins, VITAMIN K3
(menadione).

65. What is the Structure of Vitamin K1?

66. CAS’s Common Chemistry

67. Wikipedia

68. Wolfram Alpha

69. DailyMed

71. People Use Trusted Resources…

72. Quality police…

73. How will it improve?
Participation
and
contribution

74. ALL Different, ALL “Domoic Acids”

75. The EXPERTS must get it right?!

76. Question Everything Online

77. Deposition, Annotation and
Validation
 ANYBODY can annotate a record on ChemSpider
 Registered users can deposit new data
 Registered users can validate existing data

78. CURATION Search “Vitamin H”

79. “Curate” Identifiers

80. “Curate” Identifiers

81. Spectra Linked

82. Spectral Uploading
 Locate the structure of interest and deposit
spectrum

83. Spectral Uploading
 Various types of NMR spectra supported

84. Regular Updates

85. Web Services

86. www.SpectralGame.com
http://www.jcheminf.com/content/1/1/9

87. Spectral Game

88. Increasing Complexity

89. SpectralGame in the hand

90. Work in Progress – 300k Reactions

91. Data Enabling the RSC Archive
 An archive going back to 1841. Project underway
to “data enable” the archive:
 Extract chemistry – chemicals, reactions,
experimental data points, complex data
 Semantic enriching of the articles for interactive
viewing and crowdsourced annotation/curation
 Dramatically enables the type of queries
possible across the archive

92. A model for data segregation
Integrate to Institutional repositories
Access to Theses and Dissertations

93. Model Building with Community Data
 Community data can be the basis of model
building
 Consume data from available databases, RSC
archive, new publications and build predictive
algorithms for the community
 Accept research data from the community and
include into predictions

94. An Open Data-Centric Chemistry Hub
Internet Data
Small organic molecules Commercial Software
Undefined materials Pre-competitive Data
Organometallics Open Science
Nanomaterials Open Data
Polymers Publishers
Minerals Educators
Particle bound Open Databases
Links to Biologicals Chemical Vendors

95. Wikipedia
http://en.wikipedia.org/wiki/Antony_John_Williams

96. An Interesting Read
http://tinyurl.com/7e3l6rz

97. ScientistsDB
http://tinyurl.com/7cqylsp

98. ScientistsDB
 Write your OWN article about yourself on
ScientistsDB
 It is a community-policed site so any comments
you write might be challenged/edited. It is “your”
page but edited by all
 An article, once approved by the community, can,
in theory, be moved to Wikipedia
 All content is licensed under standard CC-BY-SA
3.0 licensing provided by Wikipedia

99. Acknowledgments
 RSC|ChemSpider team
 CSSP Editorial Team
 All data source providers
 Curators and annotators
 Service providers:
 ACD/Labs
 OpenEye
 GGA Software Services
 Many others….

100. Communicating Science
 As scientists one of our primary roles is contribution
 The internet enables contribution in different ways,
benefitting the scientist and the community
 Share your data and experience – it can enhance
your public profile as a scientist, make you more
discoverable and contribute data to the community
 AltMetrics will be a measure of scientists…

101. Thank you
Email: williamsa@rsc.org
Twitter: ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams