Dealing with the complex challenge of managing diverse chemistry data online

1. Dealing with the complex challenge of managing diverse chemistry data online Antony Williams, Valery Tkachenko, Alexey Pshenichnov and Ken Karapetyan ACS San Francisco August 2014

2. CAS Counter http://www.cas.org/content/counter

3. About Me…as a Chemist • I’ve performed a few dozen chemical syntheses • I’ve run thousands of analytical spectra • I’ve generated thousands of NMR assignments • I’ve probably published <5% of all work • Most of it has been lost • But things can be different today…. • But it still needs to be associated with me…

4. • If we imagine that permission exists… (i.e. forget IP, chemical and pharma companies etc…think students…) – How many syntheses are performed – How many spectra are run – How many properties are measured – How many compounds are made – How many, how much, how big??..... – Let’s go manage it all!! Think about chemistry a mo’

5. Consider a shift to Openness

6. Times have changed… Open Access funder mandates…

7. Publishers are responding

8. The world of Open Data is here

9. Open Data are everywhere • Is Openness and Social Sharing changing the world? • The cultural experiments in Open Data and exchange are almost daily • Mobile platforms enhance participation • And then what of Chemistry Data???

10. An Experiment - ChemSpider • ChemSpider allowed the community to participate in linking the internet of chemistry & crowdsourcing of data • Successful experiment in terms of building a central hub for integrated web search • More people are “users” than “contributors” • Yet basic feedback and game-play helps

11. An Experiment - CSSP

12. An EPSRC Call “…the identification of the need for a UK national service for the provision of a searchable, electronic chemical database for the UK academic research community.”

13. National Chemical Database Service

14. • Manage “all” of the chemistry data associated with chemical substances – PUBLISHED and UNPUBLISHED • Based on user selected licensing the data to be downloadable, reusable, interactive • Build a platform that enables the scientist • Data storage, validation, standardization and curation • Collaborative data sharing • Provide data platform that can enable and enhance publishing of scientific papers We set a vision…

15. Data Repository • Registration of chemical compounds • Deposition of chemical syntheses • Addition of analytical data • Integration to electronic notebooks • Rewards and recognition for data sharing • Document processing • Hosting of data as private, embargoed or public

16. Development of Data Repository • Data repository should not just be a data dump – should not be a “big disk” • Searchable, integrated, segregated repository of data types • Data access including private, shared embargoed and public • Delivery of derived models from data

17. New Repository Architecture doi: 10.1007/s10822-014-9784-5

18. New Repository Architecture Compounds Reactions Spectra Materials Documents Compounds API Reactions API Spectra API Materials API Documents API Compounds Widgets Reactions Widgets Spectra Widgets Materials Widgets Documents Widgets Data tier Data access tier User interface components tier Analytical Laboratory application User interface tier (examples) Electronic Laboratory Notebook Paid 3rd party integrations (various platforms – SharePoint, Google, etc) Chemical Inventory application

19. Input data pipeline Deposition Gateway Staging databases Compounds Reactions Spectra Materials Articles / CSSP Compounds Module Spectra Module Reactions Module Materials Module Textmining Module ͙ Module Web UI for unified depositions DropBox, Google Drive, SkyDrive, etc LabTroveand other templated data Documents API, FTP, etc Raw data Validated data Staging databases Alldatabases are sliced by data sources/data collections and havesimple security model where each data slice/sourceis private, public or embargoed

20. Compounds

21. Reactions

22. Analytical data

23. Crystallography data

24. For Deposition of Data • Quality of data at source • ensuring chemicals are correct - VALIDATION • reactions map and balance as appropriate – VALIDATION and STANDARDIZATION • file format handling for analytical data types – binary file formats are proprietary - STANDARDIZATION • valid interpretation of data – VALIDATION and ANNOTATION

25. Input data pipeline Deposition Gateway Staging databases Compounds Reactions Spectra Materials Articles / CSSP Compounds Module Spectra Module Reactions Module Materials Module Textmining Module ͙ Module Web UI for unified depositions DropBox, Google Drive, SkyDrive, etc LabTroveand other templated data Documents API, FTP, etc Raw data Validated data Staging databases Alldatabases are sliced by data sources/data collections and havesimple security model where each data slice/sourceis private, public or embargoed

26. Depositions Gateway User Interface

27. Deposition of Data

28. Validate and Standardize

29. CVSP Filtering

30. CVSP Filtering of DrugBank

31. ChEMBL (1.3 million records) • 11,020 records with 4 bonds and zero charge, e.g. CHEMBL501101 or CHEMBL501973 • 271 records with hypervalent oxygen (e.g. , CHEMBL2219679), carbon (e.g. 1005895), boron, chlorine, iodine or phosphine • 6,177 records where direction of bond makes no sense, e.g. CHEMBL12760 and CHEMBL34704

32. Depositions User Interface

33. The challenges of analytical data • Vendors produce complex proprietary data formats and standard formats are required (JCAMP, NetCDF, AniML) • ChemSpider already hosts thousands of JCAMP spectra • Support of “assigned spectra” in place • Data validation approaches understood • There are a myriad of analytical data types…

34. ChemSpider ID 24528095 H1 NMR

35. ChemSpider ID 24528095 C13 NMR

36. ChemSpider ID 24528095 HHCOSY

37. ChemSpider ID 24528095 HSQC

38. ChemSpider ID 24528095 HMBC

39. Managing Assignments?

40. Depositions User Interface

41. Depositions from ELNs • Development work integrating chemistry into the Southampton Labtrove notebook • Stoichiometry table development • Analytical data integration • “ChemTrove” rolled out to a small test group in January

42. Document deposition/processing

43. Experimental data checker

44. User Interface Approach Compounds Reactions Spectra Materials Documents Compounds API Reactions API Spectra API Materials API Documents API Compounds Widgets Reactions Widgets Spectra Widgets Materials Widgets Documents Widgets Data tier Data access tier User interface components tier Analytical Laboratory application User interface tier (examples) Electronic Laboratory Notebook Paid 3rd party integrations (various platforms – SharePoint, Google, etc) Chemical Inventory application

46. Display Widgets

47. Work in Progress

48. Work in Progress

50. Analytical Chemist Characterize Measure Search Store <<include>> <<include>> <<include>> Synthetic Chemist Search (synthetic procedure) Document (publish synthetic procedure) Retrosynthetic analysis

51. A Compounds Repository Interface

52. A Reactions/Document Interface

53. The PharmaSea Website

54. The Open PHACTS community ecosystem

55. Open Source Drug Discovery India

56. What can drive participation? • What can drive scientists to participate and contribute? • Ensuring provenance of their data for reuse • Mandates from funding agencies • Improved systems to ease contribution • Additional contributions to science • Improved publishing processes • Recognition for contributions

57. Scientists are Increasingly Quantified…

58. AltMetrics as Scientist Impact

59. AltMetrics

60. Detailed Usage Statistics

61. Rewards and Recognition Congratulations! Your 1st CSSP article has been published. Philosopher Lao Tzu said “A journey of a thousand miles begins with a single step”. In the same way we hope that this will be the first of many submissions that you make to CSSP. The First Step badge is awarded when a user submits (& has published) their 1st CSSP article.

62. http://orcid.org/0000-0002-2668-4821

63. AltMetrics Feeds • For our data repository ensure contribution of data will feed out to the AltMetrics platforms • Every data point, every data download, use and reuse will be associated with the scientist • Data will be DOI’ed (presently under review) • Services provided will allow for AltMetrics use

64. What do we have in place? • We are testing an early form of the data repository on our data – ChemSpider and our archive of publications • Working with collaborators to define needs • Testing and enhancing deposition systems • Chemical validation & standardization platform • Analytical data handling formats • And lots in development…

65. The Challenges Ahead • Chemistry is NOT just nicely defined structures! • Materials, minerals, attached to beads, polymers, ambiguous materials • Domain-specific measurements • File format standards are limited in application • Encouraging scientists to free up their data • AltMetrics, open data mandates, systems • The data explosion continues

66. But it’s not easy of course • Not everything we would like around data handling is there for sure • Many systems, tools, platforms are already available but we don’t know about them or even if we did contributing us “more work” • “What’s in it for me?”, “It’s my data”, “It’s too much work”, “What credit do I get?”

67. And yes…we know…

68. Thank you Email: williamsa@rsc.org ORCID: 0000-0002-2668-4821 Twitter: @ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

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