diff --git a/docs/assets/metadata_characterization_hierarchy.html b/docs/assets/metadata_characterization_hierarchy.html index 0ec7814a8..81ddae7fd 100644 --- a/docs/assets/metadata_characterization_hierarchy.html +++ b/docs/assets/metadata_characterization_hierarchy.html @@ -18,7 +18,7 @@
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diff --git a/docs/assets/metadata_collapsed_charts_all_sheets.html b/docs/assets/metadata_collapsed_charts_all_sheets.html deleted file mode 100644 index 6c2d9f31d..000000000 --- a/docs/assets/metadata_collapsed_charts_all_sheets.html +++ /dev/null @@ -1,800 +0,0 @@ - - - - - Metadata Reference Model - - - - -

Metadata Reference Model

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cat core -

The CatCore describes the minimum information which must be reported with research data concerning the field of catalysis. This guideline should help to handle and standarise data in this versatile research field based on the FAIR principle (F-indable, A-ccessible, I-nteroperable, R-eusable). This should help to ensure that research results are supported by high quality data and to simplify quering the shared data for a future of data-driven material discovery. The guideline is based on the terminology of Voc4Cat. The inner CatCore describes the most fundamental metadata which is mandatory to describe the research on the most general level with the goal of facilitating a categorization of the research data and help researchers to make their data findable. The expanded CatCore contains the data classes 'Synthesis', 'Reaction', 'Characterization' and 'Simulation'. It is important to note that 'Synthesis' and 'Reaction' are the two data classes which are fundamental for catalysis and cannot be transferred to other fields, whereas the characterization methods and simulations are well-known in other chemistry fields.

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Mandatory -
catalysis research field -
heterogeneous catalysis
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homogeneous catalysis
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biocatalysis
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electrocatalysis
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hybrid catalysis
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other catalysis research field
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Reaction type -
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Recommended -
active site -
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Optional -
Identifier -
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- Metadata Hierarchy Chart -
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synthesis -

The data class 'Synthesis' describes the minimum information which should be reported with research data concerning the field of catalyst synthesis. Based on the various catalysis research fields, this data class is kept general to allow relevant entries of the various research fields. To ensure a reasonable description of the synthesised catalyst, also parameters which need to be determined by analytical methods (such as BET or NMR) can be entered.

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Mandatory -
nominal composition -
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catalyst measured properties (e.g. BET, sieve fraction, molar ratio) -
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precursor -
precursor quantity
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preparation method -
impregnation -
type of impregnation
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impregnation duration
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impregnation temperature
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drying device
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drying temperature
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drying time
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drying atmosphere
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calcination initial temperature
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calcination final temperature
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calcination dwelling time
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number of cycles
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calcination gaseous environment
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calcination heating rate
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calcination gas flow rate
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co-precipitation -
precipitating agent
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precipitating concentration
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synthesis pH
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mixing rate
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mixing time
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mixing temperature
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drying device
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drying temperature
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drying time
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drying atmosphere
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calcination initial temperature
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calcination final temperature
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calcination dwelling time
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number of cycles
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calcination gaseous environment
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calcination heating rate
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calcination gas flow rate
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order of addition
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filtration
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purification
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aging temperature
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aging time
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sol-gel -
hydrolysis ratio
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aging time
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drying
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surfactant template
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solvothermal -
filing volume
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synthesis temperature
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synthesis duration
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vessel type
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equipment
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stirring speed
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stirrer type
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cooling rate
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plasma-assisted -
plasma type
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equipment
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atmosphere
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power input
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exposure time
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synthesis pressure
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synthesis temperature
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combustion synthesis -
fuel
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oxidizer
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fuel-to-oxidizer ratio
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set temperature
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post-treatment
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atmosphere
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vessel type
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equipment
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atomic layer deposition -
substrate
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pulse time
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purging duration
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number of cycles
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deposition temperature
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carrier gas
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deposition-precipitation -
precipitating agent
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synthesis pH
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deposition temperature
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deposition time
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mixing rate
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mixing time
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mixing temperature
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drying device
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drying temperature
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drying time
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drying atmosphere
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calcination initial temperature
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calcination final temperature
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calcination dwelling time
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number of cycles
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calcination gaseous environment
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calcination heating rate
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calcination gas flow rate
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order of addition
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filtration
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purification
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aging temperature
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aging time
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microwave-assisted -
equipment
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power
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synthesis duration
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synthesis temperature
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microwave frequency
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vessel type
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Sonochemical synthesis -
stirring duration
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sonication power
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sonication duration
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temperature
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drying device
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drying temperature
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drying time
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drying atmosphere
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calcination initial temperature
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calcination final temperature
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calcination dwelling time
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number of cycles
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calcination gaseous environment
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calcination heating rate
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calcination gas flow rate
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Flame spray pyrolysis -
type of flame
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flow rate
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inlet system
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flame ring
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Dispersant
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capillary pressure
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fuel/dispersant ratio
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filtration device
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filter type
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mechanochemical synthesis -
equipment
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Vessel volume
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size and material
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milling speed
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milling duration
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synthesis temperature
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atmosphere
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ball material
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ball size
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ball to powder ratio
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Sublimation -
Temperature
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synthesis pressure
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synthesis duration
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Molecular synthesis -
atmosphere
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synthesis duration
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reaction vessel
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mixing device
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stirring duration
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stirring speed
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mixing temperature
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filtration device
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filter type
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crystallisation solvents
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precipitation agent
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crystallisation duration
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purification solvent
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number of cycles
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drying device
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drying temperature
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temperature ramp
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drying time
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Exsolution synthesis -
calcination initial temperature
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calcination final temperature
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calcination dwelling time
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calcination gaseous environment
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calcination heating rate
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calcination gas flow rate
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other preparation method
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Nanocasting (hard-templating)
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Soft-templating
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Layer-by-layer deposition
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Thermal decomposition
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Bio-assisted synthesis (e.g. plant-based, enzyme-templated)
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Core–shell synthesis
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Supercritical fluid synthesis
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Sol–emulsion synthesis
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Melting
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Ion exchange
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Dip coating
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Reverse microemulsion
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Spray coating
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Chemical Vapor Deposition (CVD)
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Physical Vapor Deposition (PVD)
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Electrodeposition
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Solid-state synthesis
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Recommended -
storage conditions -
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Optional -
support -
support preparation
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solvent -
solvent quantity
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Sample pre-treatment -
vessel type
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atmosphere
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flow rate
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duration
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temperature
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heating procedure
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- Metadata Hierarchy Chart -
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characterization -

The data class 'Characterization' describes the minimum information which should be reported with research data to describe the nature of the catalyst. Herefore, various characterization methods are listed which are highly important in the catalysis research field. To ensure a standaridisation of the data, recommendations on the meta data report are given for the specific methods.

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Mandatory -
equipment -
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characterization technique -
powder X-ray diffraction -
X-ray source
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Atmosphere
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operation mode
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Minimum 2 theta
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Maximum 2 theta
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Step size
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Monochromator
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Temperature
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Sample spinning speed
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experiment duration
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X-ray absorption spectroscopy -
operation mode
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element analyzed
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absorption edge
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monochromator
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minimum energy
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maximum energy
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energy resolution
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temperature
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beamline source
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noise of the measurement
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number of cycles
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infrared spectroscopy -
operation mode
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Minimum wavenumber
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Maximum wavenumber
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step size
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temperature
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Background correction
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Number of scans setting
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Atmosphere
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Minimum wavenumber
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Maximum wavenumber
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Raman spectroscopy -
Excitation laser wavelength setting (Raman)
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Excitation laser power setting (Raman)
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magnification setting
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Integration time
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Number of scans setting
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Atmosphere
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Temperature
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Filter or grating
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gas chromatography-mass spectrometry -
external standard
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internal standard
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column type
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Carrier gas
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Carrier gas purity
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Inlet temperature
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Minimum oven temperature
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Maximum oven temperature
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Heating ramp
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Heating procedure
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Acquisition mode
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Solvent delay
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Trace Ion Detection
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m/z minimum setting
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m/z maximum setting
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Split ratio
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injection volume setting
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Nuclear magnetic resonance spectroscopy -
nucleus
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solvent
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irradiation frequency
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temperature
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NMR pulse sequence
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NMR sample tube
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number of scans
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atmosphere
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Transmission electron microscopy -
operation mode
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gun type
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acceleration voltage
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magnification setting
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inductively-coupled plasma atomic emission spectroscopy -
element analyzed
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calibration method
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detection limit
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matrix effect correction
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scanning electron microscopy -
gun type
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acceleration voltage
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Image resolution
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field emitter
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thermogravimetry -
operation mode
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atmosphere
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initial temperature
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final temperature
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heating rate
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heating procedure
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sample mass
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X-ray photoelectron spectroscopy -
X-ray source
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Total acquisition time
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Number of scans
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Spot size
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Lense mode
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minimum energy
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maximum energy
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step size
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pass energy
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charge compensation
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atmosphere
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Brunnauer-Emmet-Teller -
adsorbate gas
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degassing temperature
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measurement temperature
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pore size distribution method
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sample mass
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Elemental analysis -
elements analyzed
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combustion temperature
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carrier gas
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ultraviolet-visible spectroscopy -
Minimum wavelength
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Maximum wavelength
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Path length
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Solvent
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concentration
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diffuse reflectance infrared Fourier transform spectroscopy -
Adsorption gas
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atmosphere
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flow rate
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Diluting reference
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Ratio reference sample
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Step size
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Resolution
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Background correction method
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temperature
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number of scans setting
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cyclic voltammetry -
Scan rate
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Minimum potential
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Maximum potential
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Step size potential
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Electrolyte composition
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Electrolyte concentration
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Reference electrode
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Number of cycles
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Working electrode
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Counter electrode
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atmosphere
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temperature
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dynamic light scattering -
Solvent
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Concentration
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Light wavelength
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Scattering angle
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Refractive index
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Temperature
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Dispersant
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Measurement duration
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electrospray ionisation mass spectrometry -
Operation mode
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m/z minimum setting
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m/z maximum setting
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Spray voltage
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Capillary temperature
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Solvent composition
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Flow rate
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Carrier gas
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Concentration
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photoluminescence spectroscopy -
Excitation wavelength setting
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Emission wavelength
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Optical filter
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Temperature
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Emission range
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Slit width
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Step size
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Integration time
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Photoluminescence lifetime measurement -
Excitation wavelength setting
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Emission wavelength
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Optical filter
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Temperature
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Lifetime fitting model
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Number of shots
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size-exclusion chromatography -
column type
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Temperature
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Eluent
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Flow rate
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Calibration standard
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injection volume setting
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high-performance liquid chromatography mass spectrometry -
column type
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Eluent
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Gradient program
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Ionization mode
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Temperature
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Flow rate
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injection volume setting
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external standard
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internal standard
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single crystal X-ray diffraction -
X-ray source
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Temperature
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energy-dispersive X-ray emission spectroscopy -
Primary energy
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Counting time
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Resolution
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Calibration method
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temperature-programmed oxidization
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temperature-programmed reduction
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Conductivity Measurement -
Temperature
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Electrode configuration
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frequency
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AC or DC mode
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Sample geometry
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Recommended -
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Optional -
sample state -
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sample description -
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detector type -
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sample preparation -
sample holder
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particle size
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Sample pre-treatment -
pretreatment vessel type
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pretreatment atmosphere
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pretreatment flow rate
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pretreatment duration
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pretreatment temperature
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pretreatment heating procedure
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- Metadata Hierarchy Chart -
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reaction -

The data class 'Reaction' describes the minimum information which should be reported with research data concerning the reaction for which the catalyst is applied and the evaluation of the catalyst's performance.

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Mandatory -
catalyst quantity -
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reactor design type -
electrochemical reactor
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continuous stirred tank reactor
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plug flow reactor model
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autoclave
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slurry reactor
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microreactor
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fixed bed reactor
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fluidized bed reactor -
gas distributor type
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bed expansion height
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bubble size distribution
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reactant -
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operation parameters -
range - reactor temperature
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atmosphere
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experiment pressure
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range - feed composition
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experiment duration
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product identification method -
gas chromatography-mass spectrometry -
external standard
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internal standard
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column type
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Carrier gas
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Carrier gas purity
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Inlet temperature
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Heating procedure
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Solvent delay
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Trace Ion Detection
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other product identification methods
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infrared spectroscopy -
operation mode
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Minimum wavenumber
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Maximum wavenumber
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step size
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temperature
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Background correction
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Number of scans setting
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Atmosphere
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Nuclear magnetic resonance spectroscopy -
solvent
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irradiation frequency
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temperature
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NMR pulse sequence
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NMR sample tube
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number of scans
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atmosphere
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-
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Recommended -
catalyst type -
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Optional -
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- Metadata Hierarchy Chart -
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simulation -

The data class 'Simulation' describes the minimum information which should be reported with research data for conduction simulations in the field of catalysis to gain theoretical insights.

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Mandatory -
software/package used -
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simulation method -
Density funtional theory
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Molecular Dynamics -
force field used
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simulation time step value
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simulation time
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ensemble (e.g. NVT, NPT)
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number of atoms
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microkinetics -
rate constants / Arrhenius parameters
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solver type
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temperature
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pressure
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surface coverage
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activation energy for each step
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Monte Carlo -
interaction potential used
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number of steps
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temperature
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lattice size and type
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acceptance criteria
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equilibration steps
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sampling interval
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-
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calculated property -
Thermodynamic stability -
formation energy per atom
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reference elemental energies
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ebergy above convex hull
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phase diagram type (e.g. binary, ternary)
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competing phase list
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Piezoelectricity -
piezoelectric tensor components
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crystal symmetry
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strain applied
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ionic/electronic contributions
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Elastic constants -
elastic tensor
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bulk modulus
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shear modulus
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Poisson's ratio
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Young's modulus
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Surfaces -
surface energy
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Miller indices
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slab thickness
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vacuum spacing
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surface termination method
-
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Dielectric tensors -
Material composition
-
Crystal structure (space group, lattice parameters)
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Energy cutoff
-
Convergence criteria
-
k-point mesh
-
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Phonon dispersion -
Material composition
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Crystal structure
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Force constant calculation method
-
k/q-point mesh for phonons
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Smearing/broadening parameter
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Imaginary modes present?
-
-
Equations of state -
Material composition
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Crystal structure
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Fit method (Birch-Murnaghan, Vinet, etc.)
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Energy cutoff
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k-point mesh
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Bulk modulus from fit
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Pressure derivative
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Residuals of fit
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Aqueous stability -
Material composition
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Crystal structure
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pH range considered
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Potential range considered
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Solvation model
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Ionic strength
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Temperature
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Grain boundaries -
Material composition
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Grain boundary plane
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Misorientation angle
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Grain boundary energy
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Simulation cell size
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GB excess volume
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GB structural units description
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Charge or defect segregation data
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Electronic structure -
Material composition
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Crystal structure
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k-point mesh
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Energy cutoff
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Smearing method and width
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Spin-polarized?
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Band path used
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Fermi energy
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Ferroelectrics -
Material composition
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Crystal structure
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Polarization direction
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Spontaneous polarization magnitude
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Reference paraelectric structure
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Switching barrier
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Coercive field
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Temperature dependence
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band_gap (eV) -
Material sample
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Structure/model
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k-point mesh
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Smearing/broadening
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Direct/indirect
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Experimental reference
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GW/hybrid correction used?
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Excitonic correction
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Recommended -
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Optional -
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- Metadata Hierarchy Chart -
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diff --git a/docs/assets/metadata_simulation_hierarchy.html b/docs/assets/metadata_simulation_hierarchy.html index 82e22f40c..5682fbcbf 100644 --- a/docs/assets/metadata_simulation_hierarchy.html +++ b/docs/assets/metadata_simulation_hierarchy.html @@ -18,7 +18,7 @@
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diff --git a/docs/assets/metadata_synthesis_hierarchy.html b/docs/assets/metadata_synthesis_hierarchy.html index 47a65455e..ea3518c84 100644 --- a/docs/assets/metadata_synthesis_hierarchy.html +++ b/docs/assets/metadata_synthesis_hierarchy.html @@ -18,7 +18,7 @@
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diff --git a/docs/index.md b/docs/index.md index 6bfe8cd34..a0778c09a 100644 --- a/docs/index.md +++ b/docs/index.md @@ -104,7 +104,7 @@ The Simulation metadata group specifies the essential information for reporting ## Interactive diagram