ESRA reference metadata — all experiment types
Reference JSON-LD covering every ESRA experiment type and every field defined on the upload form. Two ways to use it: (1) Load it into the /upload page via 'Load Metadata' and delete the technique cards you don't need; or (2) give it to an LLM and ask it to produce a custom JSON-LD for YOUR experiment. Replace the example values with your own; keep 'propertyID' and 'esra:fieldKey' unchanged — ESRA maps each value to a form field by 'propertyID' (the ontology IRI) first, then 'esra:fieldKey', and only then by the human 'name' label. You may add extra parameters — see the 'esra:authorAdded' example in each block. The 'about' list holds the materials studied; they are shared by every card and load straight into the Materials Studied editor.
HOW TO USE WITH AN LLM: paste this file and say — 'Here is the ESRA metadata schema. My experiment is <TECHNIQUE> with these parameters: <your parameters>. Return a JSON-LD with only the matching hasPart block(s), keeping @context, @type, esra:experimentType and each PropertyValue name + propertyID + esra:fieldKey exactly as given, filled with my values. Add any extra parameters as PropertyValues with "esra:authorAdded": true.' Also keep the 'about' list and replace the example materials with the ones you actually studied, using only keys from 'esra:materialVocabulary'. Then download the result and load it on the ESRA upload page.
Na3Zr2Si2PO12 (NZSP) — NASICON, Na-ion [electrolyte]
Optional free-text note about this material.
Allowed values for the material PropertyValues in 'about'. Use a key from these lists; if your chemistry is not here use 'other' and give your own wording in familyOther / ionOther. 'family' and at least one 'roles' entry are required for each material.
Geometric area of the electrode used for the impedance measurement.
Electrolyte / separator thickness — the ionic path length used for conductivity.
Highest applied frequency in the sweep. Enter number only.
Lowest applied frequency in the sweep. Enter number only.
AC perturbation amplitude. Keep small enough to stay in the linear regime.
Cell / sample identifier — links this data to the same physical sample across techniques.
DC bias / offset voltage applied during the sweep (0 for OCV).
Cell / electrode configuration, e.g. symmetric blocking, two-electrode, three-electrode.
Reference template — replace with your own values.
Add as many of these as you want. Any PropertyValue with "esra:authorAdded": true becomes an 'Additional parameter' row on upload — this is how you record parameters ESRA doesn't define yet.
Active-material mass loaded in the cathode.
Active-material mass loaded in the anode.
Theoretical capacity used to normalise C-rate.
Chemical formula or material description. Cannot be read from the .emd — the author must supply it.
Crushed and dispersed onto a lacy-carbon Cu grid in an Ar glovebox
How the specimen was made (FIB lamella / crush-disperse / ultramicrotome / ion mill).
HAADF-STEM / BF-TEM / STEM-EELS / STEM-EDS / SAED / HRTEM.
Electron-beam accelerating voltage. 80 vs 300 kV is a different experiment.
Camera length (diffraction / STEM). Enter number only.
DFT code — VASP, Quantum ESPRESSO, CP2K, Gaussian, CASTEP. Different codes give different results.
Exchange-correlation functional — PBE, PBE+U, r²SCAN, HSE06. PBE and HSE06 energies are NOT comparable.
Pseudopotential / basis-set type — PAW, USPP, norm-conserving, Gaussian 6-31g(d).
NaTaOCl4 (NTOC) — crystalline and amorphous phases
Chemical formula and material description.
Version number, e.g. 6.3.2. Bugfixes between versions change energies by meV.
Plane-wave cutoff. Enter number only. Must exceed 1.3× ENMAX for convergence.
k-point grid (e.g. 4×4×4) or k-spacing in Å⁻¹. BZ sampling affects energy by tens of meV.
SCF convergence threshold. Enter number only. Loose EDIFF gives wrong forces.
Ionic-relaxation force threshold, in eV/Å.
Architecture family — equivariant GNN, message-passing NN, Gaussian approximation potential, etc.
DFT level of the reference data used for training.
Number of structures / configurations in training.
Validation mean-absolute-error on energy. Enter number only.
Validation mean-absolute-error on forces. Enter number only.
MD engine — LAMMPS, GROMACS, OpenMM, ASE.
Force field or interatomic potential used.
Thermodynamic ensemble + thermostat/barostat, e.g. NVT (Nosé–Hoover).
Integration time step. Enter number only.
Total trajectory length. Enter number only.
Observed nucleus, e.g. 7Li, 19F, 31P, 23Na.
Experiment type — 1D MAS, 2D EXSY, PFG diffusion, relaxometry.
Larmor frequency of the observed nucleus. Enter number only.
Solvent / medium (or 'solid-state MAS').
Chemical-shift reference and its assigned ppm.
Number of transients averaged. Enter number only.
X-ray source — Al Kα (1486.6 eV), Mg Kα (1253.6 eV), or synchrotron.
Charge-reference peak + position; all binding energies are relative to this.
Core levels measured — defines what was and was not probed.
Air-free (Ar glovebox linked to load-lock)
Transfer environment — in-vacuo / Ar glovebox / air. XPS probes the top 5–10 nm.
Analyzer pass energy — sets energy resolution. Enter number only.
Washed with DMC, dried overnight in Ar glovebox
How the sample was prepared before XPS (washed, etched, as-received).
Laser power at the sample. Keep low to avoid burning.
Acquisition / exposure time per spectrum.
Number of accumulations averaged. Enter number only.
Low end of the measured Raman-shift range.
High end of the measured Raman-shift range.
Element and absorption edge, e.g. Fe K, Ni L2,3, O K.
Synchrotron facility / beamline — flux, resolution and harmonic rejection differ by beamline.
transmission / fluorescence / TEY / PEY / HERFD — different probing depth and self-absorption.
pressed pellet / thin film / solution / gas.
Absorption-edge energy. Enter number only.
ATR / transmission / DRIFTS / specular reflectance.
Number of scans co-added. Enter number only.
Transmission / diffuse reflectance / specular.
Dilute solution in a 10 mm quartz cuvette
Physical form, e.g. dilute solution in a quartz cuvette.
Low end of the measured wavelength range.
High end of the measured wavelength range.
Radiation — Cu Kα, Mo Kα, synchrotron. Determines wavelength.
Packed powder on a zero-background Si holder
How the sample was mounted (flat plate, capillary, spun).
Atmosphere / environment (air, Ar, sealed capillary, in situ cell).
Synchrotron monochromatic (NSLS-II 27-ID HEX)
X-ray beam energy — sets phase contrast. Enter number only.
ex situ / in situ / operando + cell description.
Total projections collected. Enter number only.
Reconstructed voxel size. Without it, no length measurement is possible.
Reconstruction method (FBP, gridrec, iterative/SIRT).
Radiation — high-energy synchrotron X-ray or spallation neutron.
Maximum momentum transfer used in the Fourier transform. Enter number only.
Physical form (powder in capillary, etc.).
Radiation wavelength. Enter number only.
Map step size — sets spatial resolution.
Mechanical polish + broad-ion-beam final polish
Surface prep — final polish is critical for pattern quality.
Candidate phases (name + space group) for indexing.
Washed Cu electrode after plating; dried; air-free transfer
Transfer environment — air, cryo, Ar glovebox.
Potential window (lower to upper) vs the stated reference.
Technique — cyclic voltammetry, galvanostatic cycling, flow-cell polarisation.
Active-species concentration. Enter number only.
FEM / modelling package — COMSOL, FEniCS, ANSYS, custom.
Electrochemistry + transport of diluted species
Primary physics — transport, electrochemistry, thermal, mechanics, multiphysics.
1D / 2D / 3D / axisymmetric; particle-scale / cell-scale.
Constant-current flux at the electrode; insulating outer walls; uniform initial concentration
Key boundary and initial conditions needed to reproduce the model.
Triangular mesh, refined at interfaces; ~40k elements
Mesh type, refinement, element count or representative size.
Stationary vs time-dependent, tolerances, timestep, sweeps.
Concentration profiles; overpotential; current density
Key outputs — concentration, overpotential, current distribution, stress.
Gas-tight syringe from headspace of a sealed cell
How the gas/liquid sample was taken and handled.
Concentration range of the calibration standards.
Sample digestion / dissolution protocol.
Matrix / solvent of the measured solution.