Autotag
Complete metadata for YAML templates used by autotag-metadata. See the schema reference for detailed field descriptions.
# This file has been inferred from https://github.com/echemdb/metadata-schema
# It can be used to annotate measurement data during its creation using a tool such as autotag
# Adding the `echemdb loader` and `field` data in `figureDescription` in principle allows creating a datapackage.
echemdbSchemaVersion: 0.8.2
curation:
process:
- role: experimentalist
name: Albert Engstfeld
orcid: https://orcid.org/0000-0002-9686-3948
- role: supervisor
name: Albert Engstfeld
orcid: https://orcid.org/0000-0002-9686-3948
eln:
url: https://some.url # URL to the ELN describing the data
echemdbLoader: EClab v4.32 # The name of a loader which can be used to load and convert data
experimental:
tags:
- BCV
- SPST
url: https://some.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
# The instruments below control the operationParameters and are referenced there by `name`.
- type: thermostat
name: Thermostat1
- type: rotator
name: Rotator1
- type: pump
name: Pump1
- type: sonicator
name: Sonicator1
- type: stirrer
name: Stirrer1
description: some description # A string or a new set of metadata
# DRAFT (not yet in the schema): how the measurement was operated.
# Each controlled parameter carries its value(s) plus a `control` block that references
# an instrument by `name` from the instrumentation list above. Provide only what applies.
operationParameters:
temperature: # thermal control of the electrolyte
value: 298.15
unit: K # [K, C, F]
uncertainty:
value: 2
unit: K
control:
instrument: Thermostat1 # name of the controlling instrument in the instrumentation list
description: Jacketed cell with circulating water bath
massTransport: # forced-convection modes inducing mass transport; add only those used
rotation: # rotating (disc) electrode, RDE/RRDE
rate:
value: 1600
unit: 1 / min # revolutions per minute in astropy notation (not min-1)
control:
instrument: Rotator1
description: null
flow: # flow / channel cell
rate:
value: 10
unit: ml / min
control:
instrument: Pump1
description: Peristaltic pump
ultrasound: # sonoelectrochemistry; described by several quantities, one controller
power:
value: 20
unit: W
frequency:
value: 20
unit: kHz
amplitude:
value: 40
unit: percent
control:
instrument: Sonicator1
description: Horn positioned 5 mm above the electrode
stirring: # magnetic stirrer
rate:
value: 400
unit: 1 / min
control:
instrument: Stirrer1
description: null
figureDescription: #This section will be updated by module `svgdigitizer.electrochemistry.cv.CV`
type: raw
simultaneousMeasurements: # FTIR, SXRD, Ring Disc - indicate if any other operando methods were shown in the same plot, which is linked to the data
- Ring disc
comment: A description of the measurement data. # Add whatever you think is important to understand the data. This will be updated by the `svgdigitizer.electrochemistry.cv.CV` module and takes the comment from the svg file.
fields:
- name: E [V]
unit: V
type: number
dimension: E
- name: t [s]
unit: s
type: number
dimension: t
- name: I / [A cm-2]
unit: A cm-2
type: number
dimension: j
projects: # Descriptor of projects linked to the data.
- name: PPS
type: internal
url: https://some.url # link to the description of the project
- name: SFB XXX
type: external
url: https://some.url # project homepage
grantNumber: XXX # In case of numbers, add as string such as `00231`
system:
type: electrochemical
electrolyte:
type: aqueous # aqueous = aq, non-aqueous=naq, solid=s, gas=g
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: 155464A # LOT number
purity:
grade: 5N # analytical grade, 5N, etc
totalOrganicCarbon:
value: 3
unit: ppb
totalIonConductivity:
value: 18
unit: MOhm cm
purity: # puity after refinement. Otherwise add purity to source
refinement: Thorough cleaning. # Description of additional cleaningProcedures 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: https://some.url # details on the wiki
partialPressure: # if type gas
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: 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
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: 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
partialPressure:
value: 1
unit: bar # use 1 bar for saturated solutions
proportion:
value: 100
flow:
value: null
unit: null
ph:
value: 13
uncertainty:
value: 0.1
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
- name: nafion
part: membrane
cellDescription: A classical electrochemical cell. # freetext description
cleaningProcedure: Storing in highly concentrated KOH and boiling in Milli-Q water. # freetext description
source:
url: "https://some.url" # DOI or URL where the design is published