Conditions and More

Conditions

Many backend properties contain the property conditions. This property records the fundamental conditions associated with the recorded data. Each type of backend data has a specific set of conditional properties associated with it.

Computational

Molecular DFT Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
code_name	Name of code used for DFT calculation	string
code_version	Version of code used	string
functional	Functional used for the calculation	string
xc_functional_family	Exchange-correlation family to which the functional belongs	string
basis_set	Basis-set used for the calculation	string
basis_set_type	Type of basis set used	string
num_basis_func	Number of basis functions	integer
tuning_parameter	The value of the range correction parameter	number
solvent	Solvent model used for the calculation	object
reference_electrode	Reference electrode used	string

Periodic DFT Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
electronic_structure_method	Electronic structure method used in calculation	string
code_name	Name of code used for DFT calculation	string
code_version	Version of code used	string

MD Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
code_name	Name of code used for DFT calculation	string
code_version	Version of code used	string
solvents	Solvent model used for the calculation	array

Experimental

CV Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
working_electrode	Working electrode used	string
counter_electrode	Counter electrode used	string
reference_electrode	Reference electrode used	string
solvent	Solvent used in experiment. Contains a dictionary with properties name and purity	array
electrolyte	Electrolyte used in experiment. Contains a dictionary with properties name and purity	array
ionic_liquid	Ionic liquid used in experiment. Contains a dictionary with properties name and purity	array
instrument	Instrument used	string
scan_rate	Rate of change in potential (V) per second	object
num_scans	Number of CV scans	number
initial_potential	Initial potential in volts	object
high_e	Highest potential in volts	object
low_e	Lowest potential in volts	object
comp_r	Comparative resistance (ohm)	object
working_electrode_surface_area	Surface area of the working electrode	object
redox_mol_concentration	Concentration of redox molecule being measured	object
temperature	Temperature of redox solution being measured	object
experiment_run_id	ExpFlow experiment run uuid	string

IR Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
solvent	Solvent used in experiment. Contains a dictionary with properties name and purity	array
electrolyte	Electrolyte used in experiment. Contains a dictionary with properties name and purity	array
ionic_liquid	Ionic liquid used in experiment. Contains a dictionary with properties name and purity	array
instrument	Instrument used	string
cuvette	Cuvette used in UV Vis	object
phase	Phase of matter in which the experiment was performed	string
num_scans	Number of IR scans	number
technique	Technique used (transmission, ATR, IRRAS, PM) and associated parameters	None

UV Vis Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
solvent	Solvent used in experiment. Contains a dictionary with properties name and purity	array
electrolyte	Electrolyte used in experiment. Contains a dictionary with properties name and purity	array
ionic_liquid	Ionic liquid used in experiment. Contains a dictionary with properties name and purity	array
instrument	Instrument used	string
cuvette	Cuvette used in UV Vis	object
phase	Phase of matter in which the experiment was performed	string
num_scans	Number of UV-Vis scans	number

Machine Learning

ML Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string

NLP Conditions

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Property	Description	Data Type
data_source	Type of source from which this data came	string
nlp_model	Model used to generate this data	string
date_generated	Date and time data was generated	string
doi	Article's digital object identifier (DOI)	string
line_number	line number of extracted property	string
parent_sentence	sentence from which property is extracted	string
notes	notes about the extracted property	string

Instruments

Many backend properties contain the property instrument. This is a str entry that records the name of the instrument used to gather the recorded data. An instrument name should correspond to an instrument in teh D³TaLES instrument database. The following tables give the properites that should be recorded for each type of instrument.

CV Instrument

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Property	Description	Data Type
_id	Instrument identifier	string
serial_number	Instrument manufacturing serial identifier	string
name	Instrument name	string
submission_info	Info about who submitted the data and how	object
working_electrode	Working electrode used	string
counter_electrode	Counter electrode used	string
reference_electrode	Reference electrode used	string
spec_echem_capabilities	Spectroscopic capabilities of instrument	array
current_range	current range in amps	object
air_sensitive	Whether or not the instrument is air sensitive	boolean
available_techniques	Descriptions of the techniques available on this instrument	string
gain	Description of the instrument's gain (sensitivity)	string
beamsplitter	Description of the type of beamsplitter used	string
window	Description of the type of window used	string
attachments	Spectroscopic capabilities of instrument	array

IR Instrument

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Property	Description	Data Type
_id	Instrument identifier	string
serial_number	Instrument manufacturing serial identifier	string
name	Instrument name	string
submission_info	Info about who submitted the data and how	object
detectors	List of the detectors available on the instrument	array
frequency_range	frequency range in cm-1	string
resolution	Resolution in cm-1	object
beamsplitter	Description of the type of beamsplitter used	string
windows	Windows available in IR	array
attachments	List of the attachments available on the instrument	array

UV Vis Instrument

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Property	Description	Data Type
_id	Instrument identifier	string
serial_number	Instrument manufacturing serial identifier	string
name	Instrument name	string
submission_info	Info about who submitted the data and how	object
detectors	List of the detectors available on the instrument	array
wavelength_range	wavelength range in cm-1	string
resolution	Resolution in cm-1	object
integration_time	The time allowed for the detector to collect photons	object
cell_material	Description of the material used in the cell	string
path_length	Width of cuvette used (cm)	object
air_sensitive	Whether or not the instrument is air sensitive	boolean
attachments	Spectroscopic capabilities of instrument	array

Submission Properties

Whenever a file is submitted to the DTaLES database, N Notice that each major set of backend properties contains the property submission_info. This property contains the following sub-properties.

To Visualize the Schema for these properties, click here

Property	Description	Data Type
processing_id	Fireworks ID for the file processing	string
source	Source of the data	string
author	Individual who submits the data	string
author_email	Email of the individual submitting the data	string
upload_time	Time and date the data was received	string
file_type	Type of file data collected from	string
data_category	Whether the data relates to computation, synthesis, characterization, ML, NLP, etc.	string
data_type	Which specific type of data within data type (i.e. DFT within Computation)	string
all_files_in_zip	List of all files uploaded in this submission	array
stored_location	File path to the location the raw data is stored	string
approved	Whether the data has been approved by the submitter	boolean