1. ORCID ID:
Driving needs for analytical data exchange standards and the potential impacts on the chemical sciences
Antony Williams

2. A useful website if we had it…
All of the “public spectra” from scientific research articles were available on a website – NMR, MS, GC/LC-MS, IR, UV-Vis, Raman
The spectra were NOT pictures but live, interactive spectral data that can be searched
The site had programmatic interfaces that could integrate to instruments for real time structure identification

3. A useful website if we had it…
Structural integration with assigned data (vibrational bands, MS fragments, NMR assignments (1D and 2D)) would allow for the construction of predictive models
And if it all came together we would be able to consider CASE – Computer-Assisted Structure Elucidation online!

4. And some of it is done…

5. NIST Webbook

6. mzCloud

8. NMRDB.org

9. ACD/ILab

10. MassBank

11. MassBank

12. SDBS http://sdbs.db.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi

13. ChemSpider

14. ChemSpider

15. 9442 Spectra and growing http://www.chemspider.com/spectra.aspx

16. We have pieces…but much to do
To build the “spectral database” we really need certain things:
Adoption of a new community norm: “A commitment to share spectral data”
Education around existing standards – “yes madam, you can already generate JCAMP!”
“We need a CCDC for spectral data” 

17. So why do we need standards?

18. So why do we need standards?
Well that’s a dumb question!
Just in general - think character codes, HTML, CSV, W3C efforts
For our domain – the molfile, SDF file, InChI, CIF files, JCAMP
There are “standards by adoption” and “open standards”

19. Mass Spectrometry Formats https://en. wikipedia

20. Analytical Data Standards

21. Analytical Data Standards

22. 2D NMR

23. Progress in standards

24. Progress in standards

25. Standards without adoption are limited in value
If the instrument vendors don’t support or adopt the standards success is limited
If the scientists don’t know what the standards are and how to use them then what?

26. Publishers can push us for data

27. RSC loads Supp. Info Data now..

28. Are There Challenges?
JCAMP is good for a lot of spectral data – IR, Raman, 1D NMR
MS data is rarely made available in JCAMP
A ratified JCAMP 6.0 for 2D data exchange – would allow third parties to build support
All other data standards (for NMR at least!) will take years to catch up
Support for ASSIGNED JCAMP spectra IS already supported!

29. JCAMP-MOL

30. Jmol - JSpecView

31. ChemDoodle Components

32. And even support for 2D NMR!

33. A Movie from the Denver meeting https://www. youtube. com/watch

34. ESI – Text Spectra

35. We want to find text spectra?
We can find and index text spectra:13C NMR (CDCl3, 100 MHz): δ = (CH3), (CH, benzylic methane), (CH, benzylic methane), (CH2), (CH2), , , , , , , , , , (ArCH), 99.42, , , , , , , , (ArC)
What would be better are spectral figures – and include assignments where possible!

36. MestreLabs Mnova NMR

37. 1H NMR (CDCl3, 400 MHz): δ = 2. 57 (m, 4H, Me, C(5a)H), 4
1H NMR (CDCl3, 400 MHz): δ = 2.57 (m, 4H, Me, C(5a)H), 4.24 (d, 1H, J = 4.8 Hz, C(11b)H), 4.35 (t, 1H, Jb = 10.8 Hz, C(6)H), 4.47 (m, 2H, C(5)H), 4.57 (dd, 1H, J = 2.8 Hz, C(6)H), 6.95 (d, 1H, J = 8.4 Hz, ArH), 7.18–7.94 (m, 11H, ArH)

38. Developing Proof-of-Concept
Extract from USPTO applications
*unknown – starts off with NMR: peak list (no nucleus) H
975543 C
56536
unknown
44306 F
9429 P
3241 B 91 Si 62 Sn 22 Se 11 N 8

39. ESI Data also contains figures

40. “Where is the real data please?”
FIGURE

41. Manual Curation Layer ALL SPECTRA SHOULD BE JCAMP
ChemSpider had manual curation for >8 years
Users already annotate data on ChemSpider
These data are intended to go into the developing RSC Data Repository architecture

42. What should we be doing? Settle on a short-term format – JCAMP-JMOL?
Convince the instrument vendors to export in this format
Push button depositions into “containers” – ChemSpider, NMRShiftDB, Institutional Repositories
Encourage format support in software (read and write) – Mestre, ACD/Labs, Bruker TopSpin, etc.

43. Actions Support and encourage new and EXISTING standards
In the meantime, reawaken and modernize the JCAMP standard
Encourage scientists to provide data
Support those that may have good solutions

44. JCAMP-MOL

45. ChAMP – Stuart Chalk

46. Thank you
ORCID:
Personal Blog:
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