svgdigitizer.yaml

# This file describes a figure from a publication containing electrochemical data.
# For the `echemdb/website` project, the source, curator and electrochemical system is mandatory.
# Figure description is optional. It is created automatically by the cv module of svgdigitizer
curation:
  process:
    - role: curator
      name: Albert Engstfeld
      orcid: https://orcid.org/0000-0002-9686-3948
      date: 2021-07-09 # YYYY-MM-DD
    - role: reviewer
      name: Albert Engstfeld
      orcid: https://orcid.org/0000-0002-9686-3948
      date: 2022-01-21
eln: # not required for svgdigitizer
  url: # URL to the ELN describing the data
experimental:
  version: 1
  tags:
    - BCV
    - SPST
  url: # For example: doi referring to a published work
  instrumentation:
    - type: potentiostat
      manufacturer: Biologic
      name: Poti1 # a unique name of the device
    - type: mass spectrometer
      model: xyz
      manufacturer: Pfeiffer
      name: MS-Lab2 # a unique name of the device
    - type: pH meter
      model: Lab850
      manufacturer: SI Analytics
      name: FancyDevice15 # a unique name of the device
  description: some decsription # A string or a new set of metadata
source:
  url: https://doi.org/10.1016/0039-6028(85)90985-9 # DOI or a URL of the source.
  citation key: mustermann_2021_scientific_102 # AuthorName_YYYY_FirstWordTitle_pageNr. Lower case only.
  techniques: # provide a list of techniques used in the publication
  - XPS
  - CV
  - EIS
  - DEMS
  figure: 2b # depending on the subfigure labels use 1, 1b, or 1_3. Can be provided in the SVG instead.
  curve: solid # use a unique short description to identify the curve in the figure, i.e.. solid, dahed, blue, etc. Can be provided in the SVG instead.
system:
  type: electrochemical
  electrolyte:
    type: aqueous # aqueous = aq, non-aqueous=naq, solid=s, gas=g
    electrolyte container:
        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: 155464A # LOT number
          purity:
            grade: 5N # analytical grade, 5N, etc
            total organic carbon:
              value: 3
              unit: ppb
            total ion conductivity:
              value: 18
              unit: MOhm cm
        purity: # puity after refinement
          refinement: Thorough cleaning. # Description of additional cleaning procedures post purchase
          grade: 6N
          total organic carbon:
            value: 3
            unit: ppb
          container: new name # the new container in which the chemical has been transferred for daily use
          internal LOT: Number # Flask in which some of the chemicals were transferred
          url: # details on the wiki
        partial pressure: # if type gas
          unit: 1
          value: bar # use 1 bar for saturated solutions
        proportion: # if type solvent
          value: 100
          unit: volume percent
        flow:
          value: null
          unit: null
        comment: Nothing special. # 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 string repesentation of units from astropy. https://docs.astropy.org/en/stable/units/index.html
        type: salt #
        source:
          supplier: Supplier name
          LOT: '654654'
        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
          total organic carbon:
            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: 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
      - name: N2
        type: gas
        purity:
          grade: N5.0 # some genereic name
        partial pressure:
          unit: 1
          value: bar # use 1 bar for saturated solutions
        proportion:
          value: 100
        flow:
          value: null
          unit: null
    ph:
      value: 13
      uncertainty: 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, F]
  electrodes:
    - name: RHE
      function: reference electrode
      redox system: 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
      crystallographic orientation: poly
      geometric electrolyte contact area:
        value:
        unit: cm-2
    - name: WE
      function: working electrode
      type: single crystal
      material: Ni
      crystallographic orientation: "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
      geometric electrolyte contact area:
        value: 1
        unit: cm-2
      preparation procedure:
        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.
  electrochemical cell:
    type: glass electrolysis cell
    components: # list of components in contact with the electrolyte
      - name: glass
        part: cell
      - name: nafion
        part: membrane
    cell description: A classical electrochemical cell. # freetext description
    cleaning procedure: Storing in highly concentrated KOH and boiling in Milli-Q water. # freetext description
    source:
      url: https://doi.org/doi # DOI or URL where the design is published