1. Chemistry Metadata Initiatives
Metadata terms – IUPAC Terminologies
Associating Chemistry Metadata with DOIs
FAIR Chemistry Data Publishing Workshop
(A Footnote on File Formats)
April 2019

2. IUPAC Chemical Terminology
Blue Book
Nomenclature of Organic Chemistry
Red Book
Nomenclature of Inorganic Chemistry
White Book
Biochemical Nomenclature
Orange Book
Analytical Terminology
Purple Book
Compendium of Polymer Terminology and Nomenclature
Silver Book
Compendium of Terminology and Nomenclature of Properties Clinical Laboratory Sciences
Green Book
Quantities, Units and Symbols in Physical Chemistry
Plus many more terms defined as formal recommendations in Pure and Applied Chemistry

3. Digital Chemical Terminology
> 7000 terms with authoritative definitions, spanning the whole range of chemistry – with DOIs
Source documents include IUPAC Color Books and recommendations published in Pure and Applied Chemistry
Currently undergoing stabilization and development to provide a foundation for future application

4. Rebooting the Gold Book
Rebooting the Gold Book
Project undertaken by Stuart Chalk, University of North Florida to update the current Gold Book platform and provide a machine API.

6. Exploiting the DataCite Metadata schema
Key metadata items identified for an NMR experiment
Can these be captured as DataCite metadata items?
Based on work undertaken by Henry Rzepa, Imperial College UK and co-workers
See for further details

7. Exploiting the DataCite Metadata schema
<subjects>
<subject subjectScheme="inchi" schemeURI="
InChI=1S/C24H32NOSi.C7H4ClN2O4.C6H15N.H2O/c (25)24(26-27(2,3)4, ) ; (9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H;5-7H,1-4H3;1H2/t23-;;;/m0.../s1</subject>
<subject subjectScheme="inchikey" schemeURI="
YAQIMGRXQRJPNV-AQUVTFJZSA-N</subject>
<subject subjectScheme="NMR_nucleus"
schemeURI="
<subject subjectScheme="NMR_experiment"
schemeURI="
<subject subjectScheme="NMR_pulse-sequence"
schemeURI="
<subject subjectScheme="NMR_field"
schemeURI="
<subject subjectScheme="NMR_solvent"
schemeURI="
<subject subjectScheme="NMR_temperature"
schemeURI="
</subjects>
Based on work undertaken by Henry Rzepa, Imperial College UK and co-workers

8. Exploiting the DataCite Metadata schema
<subjects>
<subject subjectScheme="inchi" schemeURI="
InChI=1S/C24H32NOSi.C7H4ClN2O4.C6H15N.H2O/c (25)24(26-27(2,3)4, ) ; (9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H;5-7H,1-4H3;1H2/t23-;;;/m0.../s1</subject>
<subject subjectScheme="inchikey" schemeURI="
YAQIMGRXQRJPNV-AQUVTFJZSA-N</subject>
<subject subjectScheme="NMR_nucleus" schemeURI="
<subject subjectScheme="NMR_experiment" schemeURI="
<subject subjectScheme="NMR_pulse-sequence" schemeURI="
<subject subjectScheme="NMR_field" schemeURI="
<subject subjectScheme="NMR_solvent" schemeURI="
<subject subjectScheme="NMR_temperature" schemeURI="
</subjects>
Based on work undertaken by Henry Rzepa, Imperial College UK and co-workers

9. Exploiting the DataCite Metadata schema
Search based on InChI
Search based on NMR subject fields
Based on work undertaken by Henry Rzepa, Imperial College UK and co-workers

10. Workflow: develop digital data publishing model across stakeholders
WORKSHOP GOALS:
Workflow: develop digital data publishing model across stakeholders
Guidelines: formulate consistent guidelines for publishing FAIR chemical data for common data types
Value Proposition: review re-use cases for chemical characterization data
Coalition: initiate process for ongoing coordination and stakeholder engagement
Publishers • Databases
Repositories
Software Developers
Researchers • Librarians Standards Organisations
Data Initiatives
Placeholder for actual debrief!
Slide Ack: IB, VS

11. Metadata Checklist for Spectra
InChI – Indicating the chemical substance being studied
Instrument Metadata – What is data, what is metadata? What should be in the data file? A core set of fields have been identified.
Bibliographic Metadata – Likely to be common across different data types and domains.
Is there scope for a cross-domain effort to formulate FAIR metadata extensions and guidance for domain-specific data files?

12. The NMReDATA Initiative
nmredata.org
The NMReDATA Initiative
aaa
2018 New machine-readable format: NMReDATA: combines structure data and NMR data into Sdfile like format.
NMReDATA: Format based on SDfile – a defacto standard representation for chemical structures, extended to include NMR data and metadata
Pupier, M, Nuzillard, J‐M, Wist, J, et al. Magn. Reson. Chem. 2018,, 703– 715. DOI: /mrc.4737
A cross-community initiative in search of buy-in from instrument vendors and suppliers of software and infrastructure

13. Crystallographic Data and Metadata
Crystallographic Information File (CIF)
A standard format for archive and exchange of crystallographic data
Derived model
Processed data (structure factors)
Metadata about raw data (imgCIF)
(Meta)data items semantically defined by CIF dictionaries
Crystallisation details
Instrument details
Software packages and parameters
Quality metrics
Publication details
Instruments
Software
Publishers
Researchers