Example Files
Complete example metadata files for each schema type. These show the expected structure and typical values for metadata files.
Object schemas
Individual metadata components that can be composed into complete schemas.
Curation
# Descriptor of the curation process.
# In the case of the digitized of a figure for `echemdb/website`, the role of the first item is the curator.
process:
- role: curator # the first role is usually the experimentalist
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
# Descriptor for an electronic lab notebook (ELN) entry.
url: https://some.eln.page.org # URL to the ELN describing the data
Experimental
# Descriptor of experimental properties, which are not covered in system.yaml.
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
tags:
- BCV
- SPST
url: https://doi.org/10.1016/0039-6028 # For example: doi referring to a published work
description: Experimental description # A string or a new set of metadata.
Figure Description
# Descriptor providing information on the original data axis (field) units, measurementType and linked measuremnts of source data.
# This descriptor is not required in combination with an SVG converted with `svgdigitizer.electrochemistry.cv.CV`.
type: digitized # raw, digitized
measurementType: CV
simultaneousMeasurements:
- ring current # FTIR, SXRD, Ring Disc - indicate if any other operando methods were shown in the same plot, which is linked to the data. Created by `svgdigitizer.electrochemistry.cv.CV`
comment: Some unusual observation. # Add whatever you think is important to understand the data.
fields:
- name: E
unit: V
orientation: horizontal # applicable only for data depicted in a specific plot described in source.yaml
reference: RHE
- name: j
unit: uA / cm2
orientation: vertical # applicable only for data depicted in a specific plot described in source.yaml
- name: t
unit: s
scanRate: # only required when the time axis is not available
value: 50
unit: mV / s
Projects
# Descriptor of projects linked to the data.
- name: PPS # an acornym or unique identifier
title: A title # A more elaborate title
type: internal
url: https://some.internal.website.org # link to the description of the project, fr example in an ELN
- name: SFB XXX
title: A title # A more elaborate title
type: external
url: https://some.public.website.org # project homepage
grantNumber: XXX
Source
# Descriptor of the source of a curve in a figure of a publication.
url: https://doi.org/10.1016/0039-6028(85)90985-9 # DOI or a URL of the source.
citationKey: 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
# 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.
File schemas
Complete metadata files that validate against the full schemas.