system.yaml

# Description of the system in which the actual measurement is conducted, shown for an electrochemicalSystem
type: electrochemical
electrolyte:
  type: aqueous # aqueous, non-aqueous, solid
  electrolyteContainer:
      description: Glass flask. # keys need to be defined for local data structuring. Usually anyway not provided in the literature.
      components:
        - name: borosilicate glass
          type: flask
          comment: some comment
  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: Name # This is a standard component entry. Some entries are related to certain types of components.
      concentration:
        value: 1
        unit: mol / l
      type: salt # salt, base, acid, solvent, gas, ...
      source:
        supplier: Company name # Company name, organic chemistry III - Uni Ulm
        lot: ABC123 # LOT number
        purity:
          grade: 5N # analytical grade, 5N, etc
          totalOrganicCarbon:
            value: 3
            unit: ppb
          totalIonConductivity:
            value: 18
            unit: MOhm cm
      purity: # puity after refinement
        refinement: Distilled. # Description of additional cleaning procedures post purchase
        grade: 6N
        totalOrganicCarbon:
          value: 3
          unit: ppb
        container: new name # the new container in which the chemical has been transferred for daily use
        internalLot: Number # Flask in which some of the chemicals were transferred
        url: http://wiki.url.to.a.html # details on the wiki
      partialPressure: # If type gas. refers to pressure in the electrolyte.
        value: 1
        unit: bar # use 1 bar for saturated solutions
      proportion: # if type solvent
        value: 100
        unit: volume percent
      flow:
        value: null
        unit: null
      comment: Old chemical dated back 1994. # text description
    - 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 astropy string representation of units. https://docs.astropy.org/en/stable/units/index.html
      type: salt #
      source:
        supplier: Company name.
        lot: ABC123
      purity:
        grade: 5N
    - name: water
      type: solvent
      proportion:
        value: 50
        unit: volume percent
      source:
        refinement: Sartorius Arium 611UV
      purity:
        grade: ultrapure water # qualitative description of the purity commonly used in the community
        totalOrganicCarbon:
          value: 3
          unit: ppb
    - name: ethanol
      type: solvent
      proportion:
        value: 50
        unit: volume percent
      purity:
        grade: analytical grade # qualitative description of the purity commonly used in the community
    - name: H2SO4
      type: acid
      source:
        supplier: Company name
        lot: ABC123
      concentration:
        value: 0.1
        unit: mol / l # [mol / l, mmol / l, umol / l, g / kg, ...] Do not use M for molar. Use the astropy string representation of units. https://docs.astropy.org/en/stable/units/index.html
    - name: N2
      type: gas
      purity:
        grade: N5.0 # some generic name
      partialPressure:
        value: 1
        unit: bar # use 1 bar for saturated solutions
      proportion:
        value: 100
      flow:
        value: 5
        unit: l / h
  ph:
    value: 13
    uncertainty:
      value: 0.1
  temperature: # provide the temperature as it is given in the article. Assume room temperature if nothing is provided
    value: 298.15
    unit: K # [K, C]
    uncertainty:
      value: 2
      unit: K
electrodes:
  - name: RHE
    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
    source:
      manufacturer: SI Analytics
      model: MSE Shott
      url: http://some.url.to.a.pdf.html
    description: Home made RHE.
    material: Pt
    type: wire
    shape:
      description: Description of the shape.
  - name: CE
    function: counter electrode
    material: Pt
    type: wire
    shape:
      length:
        value: 4
        unit: mm
      diameter:
        value: 4
        unit: mm
    crystallographicOrientation: poly
    geometricElectrolyteContactArea:
      value:
      unit: cm-2
  - name: WE
    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.
    source:
      manufacturer: Company name
      lot: 145823A # LOT number
      purity:
        grade: 5N
    shape: # optional
      type: cylinder # bead/sphere
      height:
        value: 4
        unit: mm
      diameter:
        value: 4
        unit: mm
    geometricElectrolyteContactArea:
      value: 1
      unit: cm-2
    preparationProcedure:
      description: # Short description of the sample preparation.
        - Description step 1.
        - Description Step 2.
        - ...
      url: https://www.preparation.html # Link to a page with a standard preparation procedure.
electrochemicalCell:
  type: glass electrolysis cell
  components: # list of components in contact with the electrolyte
    - name: glass
      part: cell
      description: Open beaker
    - name: nafion
      part: membrane
  cellDescription: A description of the cell. # freetext description
  cleaningProcedure: Storing in highly concentrated KOH and boiling in Milli-Q water. # freetext description
  source:
    url: https://doi.org/10.1016/0039-6028 # DOI or URL where the design is published
atmosphere:
    type: inert chamber # glove box, UHV, laboratory, conditions
    components:
    - name: Ar
      type: gas
      proportion:
        value: 100
    description: A nice glove box or UHV machine.
    url: https://www.detup.html
    comment: Old equipment.