This readme contains information regarding the different files contained in this dataset.


Raw_data_ASAB.zip
-----------------
This directory contains the data generated by the ASAB tenant that are stored locally and serve as a basis for the posted results by the ASAB tenant. Further details can be found in the Readme.txt contained in the directory.


Data_molecular_dynamics.zip
---------------------------
This directory contains data obtained from the molecular dynamics simulations regarding the ionic conductivity and radial distribution functions (RDFs). Further details can be found in the Readme.txt contained in the directory.


session_prduction.db
--------------------
This SQLite database file contains the data reported to FINALES during the demonstration.
The tables available and a short description of their respective content is given in the following:

- table chemicals:
	- smiles: Reporting the SMILES string for a molecule
	- name: Giving the human-readable name of the chemical
	- reference: A string used to relate the chemical to a reference for example a certain batch or similar.
	- json: A string representation of a JSON structure containing the smiles, name and reference keys.
	- id: A UUID assigned to the chemical.
- table compounds:
	- chemical_idX: The ID of a chemical contained in the compound. X may be in a range from 0 to 6.
	- amounts_valueX: The amount of the chemical X in the compound. X may be in a range from 0 to 6.
	- amounts_unitX: The unit associated with the amount of the chemical. X may be in a range from 0 to 6.
	- name: The human-readable name of the compound.
	- json: A string representation of the JSON structure representing the compound.
	- id: A UUID assigned to the compound.
- table fomdata:
	- value: The value determined for the quantity.
	- unit: The unit related to the value.
	- name: The name of the quantity.
	- origin: Whether the result was obtained from an experiment or a simulation.
	- measurement_id: A UUID assigned to the measurement result.
	- id: A UUID for the datapoint.
- table formulations:
	- compound_idX: The ID of a compound contained in the formulation. X may be in a range from 0 to 6.
	- ratioX: The fraction of the compound in the formulation. X may be in a range from 0 to 6.
	- ratio_method: The type of the fraction reported, like "molar" if the ratio is given in molar fractions.
	- json: A string representation of the JSON structure representing the formulation.
	- id: A UUID assigned to the formulation.
- table measurements:
	- formulation_id: The ID assigned to the formulation used in the measurement.
	- temperature_value: The temperature at which the measurement was performed.
	- temperature_unit: The unit related to the temperature value.
	- pending: Information, whether the request is still pending. If this values is "true" the measurement is a request and if it is "false" the respective line is a result.
	- fom_data_id: An assigned to the FOM datapoint.
	- kind: Reports, whether the result was obtained from an experiment or a simulation.
	- json: A string representation of the JSON structure representing the measurement.
	- id: A UUID assigned to the measurement.


session_production_data_extracted.csv
------------------
This file summarizes the data contained in the session_production.db. This data was used to create the figures in the related article.
The columns of the file are shortly explained in the following:

index: Reports the UUID of the measurement.
formulation: Contains the requested formulation.
temperature: Gives the temperature of the measurement or simulation.
pending: Indicates whether the request is still pending. This is false, if a result for this request exists.
fom_data: Contains the result data.
kind: Indicates whether the result was obtained from a physical experiment or a simulation.
DMC: Reports the molar fraction of DMC in the electrolyte.
EC: Reports the molar fraction of EC in the electrolyte.
EMC: Reports the molar fraction of EMC in the electrolyte.
LiPF6: Reports the molar fraction of LiPF6 in the electrolyte.
origin: Extracts the information whether the result originated from an experiment or a simulation as contained in the column "kind".
fail_density: Reports if the density measurement failed. This is only relevant in the context of the experimental setup.
density_mean: The average value of the density obtained from the individual measurements performed to obtain a result.
fail_viscosity: Reports if the viscosity measurement failed. This is only relevant in the context of the experimental setup.
viscosity_mean: The average value of the viscosity obtained from the individual measurements performed to obtain a result.



Note: The experiment with the internal ID 4944979240 was run when the experimental setup was configured for simulating its operation without actually performing experiments. The results of this experiment should therefore be disregarded in the analysis and is not included in the session_production_data_extracted.csv.