Starting Materials¶

StartingMaterial ¶

Bases: Item, HasSynthesisInfo, HasSubstanceInfo

A model for representing an experimental sample, based on the connection with cheminventory.net, which mixes container-level and substance-level information.

Attributes:

Name	Type	Description
`CAS`	`str \| None`	The CAS Registry Number for the substance described by this entry.
`GHS_codes`	`str \| None`	A string describing any GHS hazard codes associated with this item. See pubchem.ncbi.nlm.nih.gov/ghs/ for code definitions.
`barcode`	`str \| None`	A unique barcode provided by an external source, e.g., cheminventory.
`blocks_obj`	`dict[str, DataBlockResponse]`	A mapping from block ID to block data.
`chemform`	`str \| None`	A string representation of the chemical formula or composition associated with this sample.
`chemical_purity`	`str \| None`	The chemical purity of this container with regards to the defined substance.
`collections`	`list[Collection]`	Inlined info for the collections associated with this item.
`comment`	`str \| None`	Any additional comments or notes about the container.
`creator_ids`	`list[PyObjectId]`	The database IDs of the user(s) who created the item.
`creators`	`list[Person] \| None`	Inlined info for the people associated with this item.
`date`	`IsoformatDateTime \| None`	The date the item was acquired
`date_opened`	`IsoformatDateTime \| None`	The date the item was opened
`description`	`str \| None`	A description of the item, either in plain-text or a markup language.
`display_order`	`list[str]`	The order in which to display block data in the UI.
`file_ObjectIds`	`list[PyObjectId]`	Links to object IDs of files stored within the database.
`files`	`list[File] \| None`	Any files attached to this sample.
`full_percent`	`str \| None`	The amount of the defined substance remaining in the container, expressed as a percentage.
`group_ids`	`list[PyObjectId]`	The database IDs of the group(s) that have read-access to this item.
`groups`	`list[Group] \| None`	Inlined info for the groups with access to this item.
`immutable_id`	`PyObjectId`	The immutable database ID of the entry.
`inchi`	`str \| None`	An International Chemical Identifier (InChI) string representation of chemicals/molecules associated with this sample.
`inchi_key`	`str \| None`	A unique key derived from the InChI.
`item_id`	`HumanReadableIdentifier`	A locally unique, human-readable identifier for the entry. This ID is mutable.
`last_modified`	`IsoformatDateTime \| None`	The timestamp at which the entry was last modified.
`location`	`str \| None`	The place where the container is located.
`molar_mass`	`float \| None`	Mass per formula unit, in g/mol.
`name`	`str \| None`	The name of the substance in the container.
`refcode`	`Refcode`	A globally unique immutable ID comprised of the deployment prefix (e.g., `grey`)
`relationships`	`list[TypedRelationship] \| None`	A list of related entries and their types.
`revision`	`int`	The revision number of the entry.
`revisions`	`dict[int, Any] \| None`	An optional mapping from old revision numbers to the model state at that revision.
`size`	`str \| None`	The total size of the container, in units of `size_unit`.
`size_unit`	`str \| None`	Units for the 'size' field.
`smiles`	`str \| None`	A SMILES string representation of the chemical structure associated with this sample.
`status`	`StartingMaterialsStatus`	The status of the starting materials, indicating its current state.
`supplier`	`str \| None`	Supplier or manufacturer of the chemical.
`synthesis_constituents`	`list[Constituent]`	A list of references to constituent materials giving the amount and relevant inlined details of consituent items.
`synthesis_description`	`str \| None`	Free-text details of the procedure applied to synthesise the sample
`type`	`str`	The resource type of the entry.
`version`	`int`	The version number used by the version control system for tracking snapshots.

CAS ¶

CAS: str | None = Field(alias='Substance CAS')

The CAS Registry Number for the substance described by this entry.

GHS_codes ¶

GHS_codes: str | None = Field(alias='GHS H-codes', examples=['H224', 'H303, H316, H319'])

A string describing any GHS hazard codes associated with this item. See pubchem.ncbi.nlm.nih.gov/ghs/ for code definitions.

barcode ¶

barcode: str | None = Field(alias='Barcode')

A unique barcode provided by an external source, e.g., cheminventory.

blocks_obj ¶

blocks_obj: dict[str, DataBlockResponse] = Field({})

A mapping from block ID to block data.

chemform ¶

chemform: str | None = Field(example=['Na3P', 'Na<sub>3</sub>P', 'LiNiO2@C', 'Na3+xP', 'LiNi1/3Co0.1Mn0.1O2'])

A string representation of the chemical formula or composition associated with this sample.

The representation is relatively free-form; clients are expected parse and interpret HTML markup for subscripts and accept unicode characters for greek letters.

chemical_purity ¶

chemical_purity: str | None = Field(alias='Chemical purity')

The chemical purity of this container with regards to the defined substance.

collections ¶

collections: list[Collection] = Field([])

Inlined info for the collections associated with this item.

comment ¶

comment: str | None = Field(alias='Comments')

Any additional comments or notes about the container.

creator_ids ¶

creator_ids: list[PyObjectId] = Field([])

The database IDs of the user(s) who created the item.

creators ¶

creators: list[Person] | None = Field(None)

Inlined info for the people associated with this item.

date ¶

date: IsoformatDateTime | None = Field(alias='Date Acquired')

The date the item was acquired

date_opened ¶

date_opened: IsoformatDateTime | None = Field(alias='Date opened')

The date the item was opened

description ¶

description: str | None

A description of the item, either in plain-text or a markup language.

display_order ¶

display_order: list[str] = Field([])

The order in which to display block data in the UI.

file_ObjectIds ¶

file_ObjectIds: list[PyObjectId] = Field([])

Links to object IDs of files stored within the database.

files ¶

files: list[File] | None

Any files attached to this sample.

full_percent ¶

full_percent: str | None = Field(alias='Full %')

The amount of the defined substance remaining in the container, expressed as a percentage.

group_ids ¶

group_ids: list[PyObjectId] = Field([])

The database IDs of the group(s) that have read-access to this item.

groups ¶

groups: list[Group] | None = Field(None)

Inlined info for the groups with access to this item.

immutable_id ¶

immutable_id: PyObjectId = Field(None, title='Immutable ID', alias='_id', format='uuid')

The immutable database ID of the entry.

inchi ¶

inchi: str | None = Field(None)

An International Chemical Identifier (InChI) string representation of chemicals/molecules associated with this sample.

inchi_key ¶

inchi_key: str | None = Field(None)

A unique key derived from the InChI.

item_id ¶

item_id: HumanReadableIdentifier

A locally unique, human-readable identifier for the entry. This ID is mutable.

last_modified ¶

last_modified: IsoformatDateTime | None = None

The timestamp at which the entry was last modified.

location ¶

location: str | None = Field(alias='Location')

The place where the container is located.

molar_mass ¶

molar_mass: float | None = Field(alias='Molecular Weight')

Mass per formula unit, in g/mol.

name ¶

name: str | None = Field(alias='Container Name')

The name of the substance in the container.

refcode ¶

refcode: Refcode = None

A globally unique immutable ID comprised of the deployment prefix (e.g., grey) and a locally unique string, ideally created with some consistent scheme.

relationships ¶

relationships: list[TypedRelationship] | None = None

A list of related entries and their types.

revision ¶

revision: int = 1

The revision number of the entry.

revisions ¶

revisions: dict[int, Any] | None = None

An optional mapping from old revision numbers to the model state at that revision.

size ¶

size: str | None = Field(alias='Container Size')

The total size of the container, in units of size_unit.

size_unit ¶

size_unit: str | None = Field(alias='Unit')

Units for the 'size' field.

smiles ¶

smiles: str | None = Field(None, aliases=['SMILES', 'smiles_representation'])

A SMILES string representation of the chemical structure associated with this sample.

status ¶

status: StartingMaterialsStatus = Field(default=AVAILABLE)

The status of the starting materials, indicating its current state.

supplier ¶

supplier: str | None = Field(alias='Supplier')

Supplier or manufacturer of the chemical.

synthesis_constituents ¶

synthesis_constituents: list[Constituent] = Field([])

A list of references to constituent materials giving the amount and relevant inlined details of consituent items.

synthesis_description ¶

synthesis_description: str | None = None

Free-text details of the procedure applied to synthesise the sample

type ¶

type: str = Field('starting_materials', const='starting_materials', pattern='^starting_materials$')

The resource type of the entry.

version ¶

version: int = 1

The version number used by the version control system for tracking snapshots.

add_missing_collection_relationships ¶

add_missing_collection_relationships(values)

add_missing_synthesis_relationships ¶

add_missing_synthesis_relationships(values)

Add any missing sample synthesis constituents to parent relationships

add_molar_mass ¶

add_molar_mass(v, values)

check_id_names ¶

check_id_names(values)

Slightly upsetting hack: this case should be covered by the pydantic setting for populating fields by alias names.

refcode_validator ¶

refcode_validator(v)

Generate a refcode if not provided.

to_reference ¶

to_reference(additional_fields: list[str] | None = None) -> EntryReference

Populate an EntryReference model from this entry, selecting additional fields to inline.

Parameters:

Name	Type	Description	Default
`additional_fields`	`list[str] \| None`	A list of fields to inline in the reference.	`None`