Reaction conditions¶

This page provides comprehensive information about the structure and components of the data model, including detailed descriptions of the types and their properties, information on enumerations, and an overview of the ontologies used and their associated prefixes. Below, you will find a graph that visually represents the overall structure of the data model.

Graph

flowchart TB
    monoliquidsystemdescription_wmrs(MonoliquidSystemDescription_WMRS)
    multiphasicsystemdescription_wmrs(MultiphasicSystemDescription_WMRS)
    liquidphase_wmrs(LiquidPhase_WMRS)
    solidphase_wmrs(SolidPhase_WMRS)
    gasphase_wmrs(GasPhase_WMRS)
    temperatureconstant_wmrs(TemperatureConstant_WMRS)
    eventbasedtemperatureshift_wmrs(EventBasedTemperatureShift_WMRS)
    phconstant_wmrs(pHConstant_WMRS)
    eventbasedphshift_wmrs(EventBasedpHShift_WMRS)
    monoliquidsystemdescription_tfcr(MonoliquidSystemDescription_TFCR)
    multiphasicsystemdescription_tfcr(MultiphasicSystemDescription_TFCR)
    liquidphase_tfcr(LiquidPhase_TFCR)
    solidphase_tfcr(SolidPhase_TFCR)
    gasphase_tfcr(GasPhase_TFCR)
    temperatureconstant_tfcr(TemperatureConstant_TFCR)
    dynamictemperature_tfcr(DynamicTemperature_TFCR)
    phconstant_tfcr(pHConstant_TFCR)
    dynamicph_tfcr(DynamicpH_TFCR)

    click monoliquidsystemdescription_wmrs "#monoliquidsystemdescription_wmrs" "Go to MonoliquidSystemDescription_WMRS"
    click multiphasicsystemdescription_wmrs "#multiphasicsystemdescription_wmrs" "Go to MultiphasicSystemDescription_WMRS"
    click liquidphase_wmrs "#liquidphase_wmrs" "Go to LiquidPhase_WMRS"
    click solidphase_wmrs "#solidphase_wmrs" "Go to SolidPhase_WMRS"
    click gasphase_wmrs "#gasphase_wmrs" "Go to GasPhase_WMRS"
    click temperatureconstant_wmrs "#temperatureconstant_wmrs" "Go to TemperatureConstant_WMRS"
    click eventbasedtemperatureshift_wmrs "#eventbasedtemperatureshift_wmrs" "Go to EventBasedTemperatureShift_WMRS"
    click phconstant_wmrs "#phconstant_wmrs" "Go to pHConstant_WMRS"
    click eventbasedphshift_wmrs "#eventbasedphshift_wmrs" "Go to EventBasedpHShift_WMRS"
    click monoliquidsystemdescription_tfcr "#monoliquidsystemdescription_tfcr" "Go to MonoliquidSystemDescription_TFCR"
    click multiphasicsystemdescription_tfcr "#multiphasicsystemdescription_tfcr" "Go to MultiphasicSystemDescription_TFCR"
    click liquidphase_tfcr "#liquidphase_tfcr" "Go to LiquidPhase_TFCR"
    click solidphase_tfcr "#solidphase_tfcr" "Go to SolidPhase_TFCR"
    click gasphase_tfcr "#gasphase_tfcr" "Go to GasPhase_TFCR"
    click temperatureconstant_tfcr "#temperatureconstant_tfcr" "Go to TemperatureConstant_TFCR"
    click dynamictemperature_tfcr "#dynamictemperature_tfcr" "Go to DynamicTemperature_TFCR"
    click phconstant_tfcr "#phconstant_tfcr" "Go to pHConstant_TFCR"
    click dynamicph_tfcr "#dynamicph_tfcr" "Go to DynamicpH_TFCR"

Types¶

MonoliquidSystemDescription_WMRS¶

To describe a monoliquid system, precise information about the solvent (mixture) used and the applied reaction system must be provided.

solvent_description* string

The solvent used in the reaction system, e.g. a buffered aqueous solution or an organic solvent.

ionic_strength* float

Ionic strength calculated according to the dissolved ions in the solvent. The following formula can be used: $$I = \frac{1}{2} \sum
Minimum: 0.0

ionic_strength_unit* string

The unit of ionic strength is usually expressed in mol/L (moles per liter), or in mmol/L (millimoles per liter). (

further_additives* string

Further additive like cosolvents used to increase solubility of components, e.g. DMSO.

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the monoliquid system that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

MultiphasicSystemDescription_WMRS¶

To describe a multiphasic system, precise information about the phases used and the applied system must be provided.

phases_number* float

Number of phases present in the system, if there is an aqueous and a gas phase present, the number is 2.
Minimum: 0.0

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the multiphasic system that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

LiquidPhase_WMRS¶

If more then one liquid phase exists the metadata has to be recorded according to the number of liquid phases.Solid phase

liquid_type* string

Information about the type of liquid used, whether it is an organic solvent,an aqueous buffer or are mixture of both.

liquid_amount* float

Amount of the liquid added to the reaction.
Minimum: 0.0

liquid_unit* string

In case of aqueous liquids, mL (milliliter) is often used as unit, in case of organic solvents, volume percentage (Vol %) or volume fraction (Vol/Vol) is utilized.

SolidPhase_WMRS¶

Definition of the solid phase used in the reaction.Gas phase

solid_type* string

Information about the type of solid used, whether it is a support material, solid catalyst, or any other solid compound.

solid_amount* float

Mass of the solid compound used in the reaction solution.
Minimum: 0.0

solid_unit* string

In the case of a solid compound, common units like grams, milligrams, or micrograms can be used.

GasPhase_WMRS¶

Definition of the gas phase used in the reaction. If a gas mixture is involved, this must be taken into account.

gas_type* string

Information about the type of gas used, whether it is nitrogen, carbon dioxide, argon, oxygen or other gases.

gas_amount* float

Concentration of the gas in the gas phase.
Minimum: 0.0

gas_unit* string

In the case of gases, common units are volume percentage (Vol %), volume fraction (Vol/Vol), mole percentage (Mol %) or molar fraction (Mol/Mol).

TemperatureConstant_WMRS¶

The temperature, if constant, must be clearly defined.Event-based temperature shift

temperature* float

Temperature during the reaction.
Minimum: 0.0

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the temperature that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

EventBasedTemperatureShift_WMRS¶

If the temperature is changed during the course of the reaction or there is an event-based change, this must be documented precisely.

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

temperature_beginning* float

The initial temperature, prior to the start of the reaction, should be specified.
Minimum: 0.0

temperature_after_event* float

The temperature that is present after a specific event has occurred.
Minimum: 0.0

event_description* string

Information regarding the event that caused the temperature change. In the case of a fed-batch reaction protocol, this event can also be the planned adjustment of the temperature to another specific value based on the current progress of the reaction process.

temperature_at_XY* float

The temperature can also be measured at a variably chosen time point
Minimum: 0.0

time_at_XY* float

Specification of the exact time point
Minimum: 0.0

time_unit* string

Common units for specifying time can be s (seconds), min (minutes) or h (hours).

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the temperature that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

pHConstant_WMRS¶

Information about the pH value in the system, if the pH is constant over the course of the reaction.Event-based pH shift

pH_value* float

Value of the pH.
Minimum: 0.0

detected_when* string

Specification of the timepoint at which the pH was measured. It includes whether the pH value was measured before, during, or after the reaction and whether all components of the reaction solution were already present or if some were added after the measurement.

detected_how* string

The pH value of a reaction can be determined in various ways, such as using a pH meter, pH paper, titration, electrochemical sensors, or other methods.

temperature* float

The temperature at the time of pH measurement.
Minimum: 0.0

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

calibration_pH_electrode* string

Usually, a pH electrode is calibrated using standard buffers at 20-25 °C. If the conditions in the reaction mixture differ from this, it should be specified. (

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the pH value that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

EventBasedpHShift_WMRS¶

If the pH is changed during the course of the reaction or there is an event-based change, this must be documented precisely. Depending on the buffer chosen, a temperature shift may also result in a pH shift.

pH_beginning* float

The initial pH, prior to the start of the reaction, should be specified.
Minimum: 0.0

pH_after_event* float

The pH that is present after a specific event has occurred.
Minimum: 0.0

event_description* string

Information regarding the event that caused the pH change. In the case of a fed-batch reaction protocol, this event can also be the planned adjustment of the pH value to another specific value based on the current progress of the reaction process.

pH_at_XY* float

The pH can also be measured at a variably chosen time point
Minimum: 0.0

time_at_XY* float

Specification of the exact time point
Minimum: 0.0

time_unit* string

Common units for specifying time can be s (seconds) or min (minutes).

detected_when* string

Specification whether all components of the reaction solution were already present or if some were added after the measurement at the timepoint of the pH measurement.

detected_how* string

The pH value of a reaction can be determined in various ways, such as using a pH meter, pH paper, titration, electrochemical sensors, or other methods.

temperature* float

The temperature at the time of pH measurement.
Minimum: 0.0

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

calibration_pH_electrode* string

Usually, a pH electrode is calibrated using standard buffers at 20-25 °C. If the conditions in the reaction mixture differ from this, it should be specified. (

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the pH value that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

MonoliquidSystemDescription_TFCR¶

To describe a monoliquid system, precise information about the solvent used and the applied system must be provided.

solvent_description* string

The solvent used in the reaction system, e.g. a buffered aqueous solution or an organic solvent.

ionic_strength* float

Ionic strength calculated according to the dissolved ions in the solvent. The following formula can be used: $$I = \frac{1}{2} \sum
Minimum: 0.0

ionic_strength_unit* string

The unit of ionic strength is usually expressed in mol/L (moles per liter), or in mmol/L (millimoles per liter). (

further_additives* string

Further additive like cosolvents used to increase solubility of reactants, e.g. DMSO.

Flow_rate* float

The flow rate must be specified to determine how fast a liquid or gas is flowing through a reactor or system.

Flow_rate_unit* string

Common units for describing flow rate include L/min (liters per minute), mL/h (milliliters per hour), m³/h (cubic meters per hour), or other volume units per unit of time.

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the monoliquid system that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

MultiphasicSystemDescription_TFCR¶

To describe a multiphasic system, precise information about the phases used and the applied system must be provided.

phases_number* float

Number of phases present in the system, if there is an aqueous and a gas phase present, the number is 2.
Minimum: 0.0

Flow_rate* float

The flow rate must be specified to determine how fast a liquid or gas is flowing through a reactor or system.

Flow_rate_unit* string

Common units for describing flow rate include L/min (liters per minute), mL/h (milliliters per hour), m³/h (cubic meters per hour), or other volume units per unit of time.

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the multiphasic system that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

LiquidPhase_TFCR¶

If more then one liquid phase exists the metadata has to be recorded according to the number of liquid phases.Solid phase

liquid_type* string

Information about the type of liquid used, whether it is an organic solvent, an aqueous buffer or a mixture of both.

liquid_amount* float

Amount of the liquid added to the reaction.
Minimum: 0.0

liquid_unit* string

In case of aqueous liquids, mL (milliliter) is often used as unit, in case of organic solvents, volume percentage (Vol %) or volume fraction (Vol/Vol) is utilized.

SolidPhase_TFCR¶

Definition of the solid phase used in the reaction.Gas phase

solid_type* string

Information about the type of solid used, whether it is a support material, solid catalyst, or any other solid compound.

solid_amount* float

Mass of the solid used in the reaction solution.
Minimum: 0.0

solid_unit* string

In the case of solids, common units like grams, milligrams, or micrograms can be used.

GasPhase_TFCR¶

Definition of the gas phase used in the reaction. If a gas mixture is involved, this must be taken into account.

gas_type* string

Information about the type of gas used, whether it's nitrogen dioxide, argon, oxygen or other gases.

gas_amount* float

Concentration of the gas in the gas phase.
Minimum: 0.0

gas_unit* string

In the case of gases, common units are volume percentage (Vol %), volume fraction (Vol/Vol), mole percentage (Mol %) or molar fraction (Mol/Mol).

TemperatureConstant_TFCR¶

The temperature, if constant, must be clearly defined.Dynamic temperature

temperature* float

Temperature during the reaction.
Minimum: 0.0

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the temperature that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

DynamicTemperature_TFCR¶

If there is a temperature gradient or different temperatures are measured in the system, these must be described as well as possible.

temperature_beginning* float

The initial temperature, prior to the start of the reaction, should be specified.
Minimum: 0.0

temperature_after_event* float

The temperature that is present after a specific event has occurred.
Minimum: 0.0

event_description* string

Information regarding the event that caused the temperature change. In the case of a fed-batch reaction protocol, this event can also be the planned adjustment of the temperature to another specific value based on the current progress of the reaction process.

temperature_at_XY* float

The temperature can also be measured at a variably chosen time point
Minimum: 0.0

time_at_XY* float

Specification of the exact time point
Minimum: 0.0

time_unit* string

Common units for specifying time can be s (seconds), min (minutes) h (hours).

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

temperature_gradient_beginning* float

The initial temperature from which the temperature gradient begins. (
Minimum: 0.0

temperature_gradient_end* float

The target temperature reached after the temperature gradient is applied. (
Minimum: 0.0

gradient_length* float

The distance or time span over which the temperature gradient is applied. (
Minimum: 0.0

gradient_length_unit* string

The gradient length can be specified either as the physical distance (e.g. in meters) or as the time span (e.g. in minutes). (

measurement_points* string

Information about the locations or time points where temperature measurements are taken to monitor the gradient. This can be important to ensure that the gradient behaves as intended. (

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the temperature profile that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

pHConstant_TFCR¶

Information about the pH value in the system, if the pH is constant over the course of the reaction.Dynamic pH

pH_value* float

The value of the pH.
Minimum: 0.0

detected_when* string

Specification of the timepoint at which the pH was measured. It includes whether the pH value was measured before, during, or after the reaction and whether all components of the reaction solution were already present or if some were added after the measurement.

detected_how* string

The pH value of a reaction can be determined in various ways, such as using a pH meter, pH paper, titration, electrochemical sensors, or other methods.

temperature* float

The temperature at the time of pH measurement.
Minimum: 0.0

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

calibration_pH_electrode* string

Usually, a pH electrode is calibrated using standard buffers at 20-25 °C. If the conditions in the reaction mixture differ from this, it should be specified. (

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the pH value that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.

DynamicpH_TFCR¶

If there is a pH gradient or different pHs are measured in the system, these must be described as detailed as possible. Depending on the buffer chosen, a temperature shift may also result in a pH shift.

pH_beginning* float

The initial pH, prior to the start of the reaction, should be specified.
Minimum: 0.0

pH_after_event* float

The pH that is present after a specific event has occurred.
Minimum: 0.0

event_description* string

Information regarding the event that caused the pH change. In the case of a fed-batch reaction protocol, this event can also be the planned adjustment of the pH value to another specific value based on the current progress of the reaction process.

pH_at_XY* float

The pH can also be measured at a variably chosen time point
Minimum: 0.0

time_at_XY* float

Specification of the exact time point
Minimum: 0.0

time_unit* string

Common units for specifying time can be s (seconds) or min (minutes).

detected_when* string

Specification whether all components of the reaction solution were already present or if some were added after the measurement at the timepoint of the pH measurement.

detected_how* string

The pH value of a reaction can be determined in various ways, such as using a pH meter, pH paper, titration, electrochemical sensors, or other methods.

temperature* float

The temperature at the time of pH measurement.
Minimum: 0.0

temperature_unit* string

The temperature can be specified in units such as K, °C, or °F.

calibration_pH_electrode* string

Usually, a pH electrode is calibrated using standard buffers at 20-25 °C. If the conditions in the reaction mixture differ from this, it should be specified. (

pH_gradient_beginning* float

The initial pH from which the pH gradient begins. (
Minimum: 0.0

pH_gradient_end* float

The target pH reached after the pH gradient is applied. (
Minimum: 0.0

gradient_length* float

The distance or time span over which the pH gradient is applied. (
Minimum: 0.0

gradient_length_unit* string

The gradient length can be specified either as the physical distance (e.g. in meters) or as the time span (e.g. in minutes). (

measurement_points* string

Information about the locations or time points where pH measurements are taken to monitor the gradient. This can be important to ensure that the gradient behaves as intended. (

special_treatment* string

If there are any other specific methods, procedures, characteristics or aspects related to the pH value that are important for reproducibility and are not described by the aforementioned metadata, they should be explained here.