Complete ⇐Chemistry Data Triage ⇒ Partial/no Semantics
Examples Complete data Processed data Visual data
Crystallography Diffraction images CIF + hkl Ball&Stick image
Full re-analysis Structure refinement Atom connectivity
< 3 TB ~1-10 MB 1-10 MB
Specialist crystallographic software Open crystallographic software Acrobat/Browser
Quantum Chem Unformatted checkpoint Formatted checkpoint XML/Molfile etc
Full calculation history Final point data Atom connectivity
1-100 MB < 20 MB 1MB
Specialist QM software Open QM software JSmol/Browser
NMR/Spectroscopy Bruker FID+control files JCAMP-DX file/
Excel spreadsheet
Visual (bitmap) spectrum
Full re-analysis Partial spectrum analysis Peak interpretation
1-10 MB < 1 MB < 1MB
Specialist NMR software/
JSmol Acrobat/browser
Molecular dynamics Models and trajectories Reduced trajectories (eg -water) 3D images, movies
Full reproduction, re-analysis Specific Analysis time evolution, states
100GB-10TB 10GB-1TB 1MB-1GB
Closed/Open MD Software closed/Open analysis tools Browser
Synthetic procedures Full procedure/thesis Full procedure/SI Reaction scheme
Full reproduction Full reproduction schematic
<1MB <1MB <1MB
lab protocols lab protocols schematic
Software Closed/Commercial Open/Commercial Lite Open/Free
Cannot be deposited Deposit if open Deposit (Github etc)