Minimum echemdb

Minimum set of metadata required for the echemdb database. See the schema reference for detailed field descriptions.

# This file has been inferred from https://github.com/echemdb/metadata-schema
# It provides a minimum set of metadata to describe an electrochemical system.
echemdbSchemaVersion: 0.7.1
curation: # Requires only the curator information
  process:
    - role: curator
      name: Albert Engstfeld
      orcid: https://orcid.org/0000-0002-9686-3948
    - role: experimentalist
      name: Max Doe
      orcid: https://orcid.org/0000-0002-1234-5678
    - role: supervisor
      name: Erika Musterfrau
      orcid: https://orcid.org/0000-0003-9876-5432
system:
  type: electrochemical
  electrolyte:
    type: aqueous # required: aqueous = aq, non-aqueous=naq, solid=s, gas=g
    components: # create as many components as necessary. A simple electrolyte consists of two components, i.e., H2SO4 and water. Often the electrolyte is purged with a gas, which should also be added as component
      - name: NaCl # can be trivia name, sum formula, etc
        concentration:
          value: 0.1
          unit: mol / l # [mol / l, mmol / l, umol / l, g / kg, ...] Do not use M for molar. Use the string repesentation of units from astropy. https://docs.astropy.org/en/stable/units/index.html
        type: salt #
      - name: water # default solvent for aqueous electrolytes
        type: solvent
        proportion:
          value: 100
          unit: volume percent
      - name: ethanol # optional: only for reactions
        type: solvent
        proportion:
          value: 50
          unit: volume percent
        chemicalIdentifiers:
          inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
          cas: 64-17-5
      - name: H2SO4
        type: acid
        source:
          supplier: Supplier name
          lot: C45456
        concentration:
          value: 0.1
          unit: mol / l # [mol / l, mmol / l, umol / l, g / kg, ...] Do not use M for molar. Use the string repesentation of units from astropy. https://docs.astropy.org/en/stable/units/index.html
    ph: # optional but recommended
      value: 13
      uncertainty:
        value: 0.1
  electrodes:
    - name: RE
      function: reference electrode
      redoxSystem: RHE # the reference electrode given in the experimental section. Might differ from that in the plot: MSE-sat, MSE-3M, MSE-1M, RHE, AgCl2
      description: Home made RHE. # optional
      material: Pt # required if quasi reference
      type: wire # optional
      shape:
        description: Description of the shape.
    - name: WE # Required
      function: working electrode
      type: single crystal
      material: Ni
      crystallographicOrientation: "111" # 'hkl', '100', '110', '11,15,1', 'poly'. Force string with ''. Otherwise leading zeros will be removed and the entry will be understood as an octal number.
      geometricElectrolyteContactArea: # optional but recommended
        value: 1
        unit: cm-2
  electrochemicalCell:
    type: flow cell attached to UHV system
    source:
      url: https://doi.org/10.1002/chem.201803418 # source describing the setup
source:
  citationKey: engstfeld_2018_polycrystalline_17743
  url: https://doi.org/10.1002/chem.201803418
  figure: 4b (include subfigure)
  curve: blue (a unique identifier of the curve within the figure, e.g., color, symbol, etc)
  techniques:
  - XPS
  - STM
experimental:
  tags:
    - BCV
    - ORR
    - COOR
    - NRR
figureDescription: # optional but recommended
  type: raw
  simultaneousMeasurements:
    - ring current # List of operando methods shown in the same plot, which is linked to the data.
    - FTIR
    - SXRD
    - MS
  measurementType: CV (default type for echemdb)
  comment: Comment about the data (not the about the quality or interpretation of the data). # Add whatever you think is important to understand the data.
  scanRate: # only required when the time axis is not available
    value: 50
    unit: mV / s