References

ELN Schemas

This plugin provides the following ELN schemas:

• Catalyst Sample
• Catalytic Reaction
• Catalysis Collection Parser Entry

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Catalyst Sample

Quantities:

• name (string)
• datetime (string)
• lab_id (string)
• description (rich text)
• storing_institution (string)
• catalyst_type (string)
• form (string)

Subsections:

elemental_composition (repeating)

• element
• atomic_fraction
• mass_fraction

components (repeating)

• component_label
• mass
• mass_fraction

preparation_details

• preparation_method (string)
• preparator
• preparing_institution

surface

• surface_area (float)
• method_surface_area_determination (string)
• dispersion (float)

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Catalytic Reaction

Quantities:

• name
• starting_time
• data_file
• ID
• reaction_type
• reaction_name
• experiment_handbook
• description
• location
• experimenter

Subsections:

steps (repeating)

• name
• start_time
• comment

samples (repeating)

• name
• reference
• lab_id

instruments / reactor setup (repeating)

• name
• reference
• lab_id
• reactor_type
• bed_length
• reactor_cross_section_area
• reactor_diameter
• reactor_volume

reactor_filling (repeating)

• catalyst_name
• sample_section_reference
• catalyst_mass
• catalyst_density
• catalyst_volume
• catalyst_sievefraction_upper_limit
• catalyst_sievefraction_lower_limit
• particle_size
• diluent
• diluent_sievefraction_upper_limit
• diluent_sievefraction_lower_limit

pretreatment (repeating)

Same structure as reaction_conditions below.

reaction_conditions (repeating)

• set_temperature
• set_pressure
• set_total_flow_rate
• contact_time (label: W|F)
• sampling_frequency
• time_on_stream
• weight_hourly_space_velocity
• gas_hourly_space_velocity
• runs

Sub-subsection: reagents

• name
• gas_concentration_in
• flow_rate
• pure_component: name, iupac_name, ...

results (repeating)

• name
• temperature
• pressure
• total_flow_rate
• runs
• time_on_stream
• c_balance

reactants_conversions:

• name, gas_concentration_in, gas_concentration_out, flow_rate
• conversion, conversion_type, conversion_product_based, conversion_reactant_based
• pure_component: name, iupac_name, ...

rates:

• name, reaction_rate, specific_mass_rate, specific_surface_area_rate, rate, turn_over_frequency

products:

• name, gas_concentration_in, flow_rate, gas_concentration_out
• selectivity, product_yield, space_time_yield
• pure_component: name, iupac_name

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Catalysis Collection Parser Entry

Quantities:

• data_file

Subsections:

• samples (repeating)
• measurements (repeating)