Starting Materials¶
Bases: Item, HasSynthesisInfo
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 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. |
immutable_id |
PyObjectId
|
The immutable database ID of the entry. |
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., |
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 |
str | None
|
Units for the 'size' field. |
smiles_representation |
str | None
|
A SMILES string representation of a chemical structure associated with this substance. |
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. |
The CAS Registry Number for the substance described by this entry.
A string describing any GHS hazard codes associated with this item. See pubchem.ncbi.nlm.nih.gov/ghs/ for code definitions.
A unique barcode provided by an external source, e.g., cheminventory.
A mapping from block ID to block data.
A string representation of the chemical formula associated with this sample.
The chemical purity of this container with regards to the defined substance.
collections: list[Collection] = Field([])
Inlined info for the collections associated with this item.
Any additional comments or notes about the container.
The database IDs of the user(s) who created the item.
Inlined info for the people associated with this item.
date_opened: IsoformatDateTime | None = Field(alias='Date opened')
The date the item was opened
description: str | None
A description of the item, either in plain-text or a markup language.
The order in which to display block data in the UI.
Links to object IDs of files stored within the database.
The amount of the defined substance remaining in the container, expressed as a percentage.
immutable_id: PyObjectId = Field(None, title='Immutable ID', alias='_id', format='uuid')
The immutable database ID of the entry.
item_id: HumanReadableIdentifier
A locally unique, human-readable identifier for the entry. This ID is mutable.
last_modified: IsoformatDateTime | None = None
The timestamp at which the entry was last modified.
Mass per formula unit, in g/mol.
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: list[TypedRelationship] | None = None
A list of related entries and their types.
An optional mapping from old revision numbers to the model state at that revision.
The total size of the container, in units of size_unit.
A SMILES string representation of a chemical structure associated with this substance.
A list of references to constituent materials giving the amount and relevant inlined details of consituent items.
synthesis_description: str | None = None
Free-text details of the procedure applied to synthesise the sample
The resource type of the entry.
add_missing_synthesis_relationships(values)
Add any missing sample synthesis constituents to parent relationships
check_id_names(values)
Slightly upsetting hack: this case should be covered by the pydantic setting for populating fields by alias names.