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LLM extraction schema update #28

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LLM extraction schema update #28

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121 changes: 89 additions & 32 deletions src/perovskite_solar_cell_database/llm_extraction_schema.py
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Original file line number Diff line number Diff line change
Expand Up @@ -113,7 +113,7 @@ class Stability(ArchiveSection):
),
)

PCE_at_start = Quantity(
PCE_at_the_start_of_the_experiment = Quantity(
type=float,
description='PCE at the start of the experiment',
a_eln=ELNAnnotation(label='PCE at Start', component='NumberEditQuantity'),
Expand All @@ -127,7 +127,7 @@ class Stability(ArchiveSection):
),
)

PCE_at_end = Quantity(
PCE_at_the_end_of_description = Quantity(
type=float,
description='PCE at the end of the experiment',
a_eln=ELNAnnotation(label='PCE at End', component='NumberEditQuantity'),
Expand Down Expand Up @@ -163,7 +163,24 @@ class ProcessingAtmosphere(ArchiveSection):
),
)

class Solute(ArchiveSection):
m_def = Section(label='Solute')

name = Quantity(
type=str,
description='Name of the solute',
a_eln=ELNAnnotation(label='Name', component='StringEditQuantity'),
)
concentration = Quantity(
type=float,
description='Concentration of the solute',
a_eln=ELNAnnotation(label='Concentration', component='NumberEditQuantity'),
)
concentration_unit = Quantity(
type=str,
description='Unit of the concentration',
a_eln=ELNAnnotation(label='Concentration Unit', component='StringEditQuantity'),
)
# ReactionSolution class
class ReactionSolution(ArchiveSection):
m_def = Section(label='Reaction Solution')
Expand All @@ -175,20 +192,7 @@ class ReactionSolution(ArchiveSection):
a_eln=ELNAnnotation(label='Compounds', component='StringEditQuantity'),
)

concentrations = Quantity(
type=float,
shape=['*'],
description='Concentrations of compounds',
a_eln=ELNAnnotation(label='Concentrations', component='NumberEditQuantity'),
)

concentrations_unit = Quantity(
type=str,
description='Unit of the concentrations',
a_eln=ELNAnnotation(
label='Concentrations Unit', component='StringEditQuantity'
),
)
solutes = SubSection(section_def = Solute, repeats=True, a_eln=ELNAnnotation(label='Solutes'))

volume = Quantity(
type=float,
Expand Down Expand Up @@ -260,10 +264,10 @@ class ProcessingStep(ArchiveSection):
a_eln=ELNAnnotation(label='Antisolvent', component='StringEditQuantity'),
)

gas = Quantity(
type=str,
description='Gas used in the process',
a_eln=ELNAnnotation(label='Gas', component='StringEditQuantity'),
gas_quenching = Quantity(
type=bool,
description='Whether the crystallization was induced by gas quenching',
a_eln=ELNAnnotation(label='Gas Quenching', component='StringEditQuantity'),
)

solution = SubSection(
Expand All @@ -282,7 +286,7 @@ class Deposition(ArchiveSection):
steps = SubSection(
section_def=ProcessingStep,
repeats=True,
description='List of processing steps in order of execution. Only report conditions that have been explicitly reported.',
description='List of processing steps in order of execution',
)

reviewer_additional_notes = Quantity(
Expand Down Expand Up @@ -332,10 +336,40 @@ class Layer(ArchiveSection):
)

deposition = SubSection(
section_def=Deposition, a_eln=ELNAnnotation(label='Deposition')
section_def=ProcessingStep, repeats=True, a_eln=ELNAnnotation(label='Deposition')
)

additional_treatments = Quantity(
type=str,
description='Any additional treatments applied to the layer',
a_eln=ELNAnnotation(label='Additional Treatments', component='RichTextEditQuantity'),
)

class Ion(ArchiveSection):
m_def = Section(label='Ion')

abbreviation = Quantity(
type=str,
description="Abbreviation used for the ion",
a_eln=ELNAnnotation(label='Abbreviation', component='StringEditQuantity'),)

coefficient = Quantity(
type=str,
description="The stoichiometric coefficient of the ion.",
a_eln=ELNAnnotation(label='Coefficient', component='StringEditQuantity'),)

class PerovskiteComposition(ArchiveSection):
m_def = Section(label='Perovskite Composition')

formula = Quantity(
type=str,
description="Perovskite composition according to IUPAC recommendations.",
a_eln=ELNAnnotation(label='Formula', component='StringEditQuantity'),)

a_ions = SubSection(section_def=Ion, repeats=True, a_eln=ELNAnnotation(label='A Ions'))
b_ions = SubSection(section_def=Ion, repeats=True, a_eln=ELNAnnotation(label='B Ions'))
x_ions = SubSection(section_def=Ion, repeats=True, a_eln=ELNAnnotation(label='X Ions'))

# PerovskiteSolarCell class
class LLMExtractedPerovskiteSolarCell(PublicationReference, Schema):
m_def = Section(label='LLM Extracted Perovskite Solar Cell')
Expand All @@ -360,12 +394,9 @@ class LLMExtractedPerovskiteSolarCell(PublicationReference, Schema):
a_eln=ELNAnnotation(label='Cell Stack', component='StringEditQuantity'),
)

perovskite_composition = Quantity(
type=str,
description='Chemical formula of the perovskite absorber',
a_eln=ELNAnnotation(
label='Perovskite Composition', component='StringEditQuantity'
),
perovskite_composition = SubSection(
section_def=PerovskiteComposition,
a_eln=ELNAnnotation(label='Perovskite Composition'),
)

device_architecture = Quantity(
Expand Down Expand Up @@ -451,9 +482,9 @@ class LLMExtractedPerovskiteSolarCell(PublicationReference, Schema):
),
)

encapsulation = Quantity(
type=str,
description='Encapsulation method, if any',
encapsulated = Quantity(
type=bool,
description="True if the cell has been encapsulated",
a_eln=ELNAnnotation(label='Encapsulation', component='StringEditQuantity'),
)

Expand All @@ -464,7 +495,8 @@ class LLMExtractedPerovskiteSolarCell(PublicationReference, Schema):
)

additional_notes = Quantity(
type=str, description='Any additional comments or observations'
type=str, description='Any additional comments or observations',
a_eln=ELNAnnotation(label='Additional Notes', component='RichTextEditQuantity'),
)

stability = SubSection(
Expand All @@ -475,5 +507,30 @@ class LLMExtractedPerovskiteSolarCell(PublicationReference, Schema):
section_def=Layer, repeats=True, a_eln=ELNAnnotation(label='Layers')
)

# class LLMExtractedPerovskiteSolarCells(PublicationReference, Schema):
# m_def = Section(label='LLM Extracted Perovskite Solar Cells')

# review_completed = Quantity(
# type=bool,
# description='True if the review of the data is completed',
# default=False,
# a_eln=ELNAnnotation(label='Review Completed', component='BoolEditQuantity'),
# )

# DOI_number = Quantity(
# type=str,
# description='DOI number of the publication',
# a_eln=ELNAnnotation(label='DOI Number', component='URLEditQuantity'),
# )

# reviewer_additional_notes = Quantity(
# type=str,
# description='Any additional comments or observations',
# a_eln=ELNAnnotation(label='Additional Notes', component='RichTextEditQuantity'),
# )

# cells = SubSection(
# section_def=LLMExtractedPerovskiteSolarCell, repeats=True
# )

m_package.__init_metainfo__()
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