Samples¶
Bases: Item, HasSynthesisInfo, HasSubstanceInfo
A model for representing an experimental sample.
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. |
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. |
collections |
list[Collection]
|
Inlined info for the collections associated with this item. |
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
|
A relevant 'creation' timestamp for the entry (e.g., purchase date, synthesis date). |
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. |
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. |
molar_mass |
float | None
|
Mass per formula unit, in g/mol. |
name |
str | None
|
An optional human-readable/usable name for the entry. |
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. |
smiles |
str | None
|
A SMILES string representation of the chemical structure associated with this sample. |
status |
SampleStatus
|
The status of the sample, indicating its current state. |
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
|
|
version |
int
|
The version number used by the version control system for tracking snapshots. |
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 mapping from block ID to block data.
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.
collections: list[Collection] = Field([])
Inlined info for the collections associated with this item.
The database IDs of the user(s) who created the item.
Inlined info for the people associated with this item.
date: IsoformatDateTime | None
A relevant 'creation' timestamp for the entry (e.g., purchase date, synthesis date).
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 database IDs of the group(s) that have read-access to this item.
Inlined info for the groups with access to this item.
immutable_id: PyObjectId = Field(None, title='Immutable ID', alias='_id', format='uuid')
The immutable database ID of the entry.
An International Chemical Identifier (InChI) string representation of chemicals/molecules associated with this sample.
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.
A SMILES string representation of the chemical structure associated with this sample.
status: SampleStatus = Field(default=ACTIVE)
The status of the sample, indicating its current state.
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
version: int = 1
The version number used by the version control system for tracking snapshots.
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.