| 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/ MestreNova |
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) | |