Reaction
Every experiment records material definitions, starting charges, reaction segments and outcomes. Use one segment for an ordinary reaction and ordered segments for a multi-stage reaction.
Example
{
"schema_version": "1.9.0",
"reaction_identifier": "EXP-0001",
"materials": [
{
"id": "alcohol",
"identifiers": [
{
"type": "SMILES",
"value": "CCO"
}
],
"role": "reactant"
},
{
"id": "reagent",
"identifiers": [
{
"type": "NAME",
"value": "acetic anhydride"
}
],
"role": "reagent"
}
],
"initial_state": {
"inputs": [
{
"material": "alcohol",
"amount": {
"value": 0.25,
"unit": "mmol",
"raw": "0.25 mmol"
}
},
{
"material": "reagent"
}
]
},
"segments": [
{
"conditions": {
"temperature": {
"value": 25,
"unit": "°C",
"raw": "25 °C"
}
}
}
],
"products": [
{
"id": "product",
"identifiers": [
{
"type": "SMILES",
"value": "CCOC(C)=O"
}
]
}
],
"measurements": [
{
"subject": "product",
"type": "yield",
"value": {
"value": 80,
"scale": "percent",
"raw": "80%"
}
}
],
"provenance": {
"reference": "Fictional teaching record; Example A"
},
"text": "Fictional format illustration, not a measured result. Unreported amounts, method and calculation bases are omitted."
}| Field | Type | Description |
|---|---|---|
schema_versionRequired | "1.9.0" | Data format version; keep 1.9.0 as provided in the example. Example value"1.9.0" |
reaction_identifierRequired | string | The source experiment number, e.g. EXP-0001 or Table 2, entry 5, distinguishing experiments within one source. Example value"EXP-0001" |
materialsRequired | Input material definitions; put products in products. Example value[
{
"id": "alcohol",
"identifiers": [
{
"type": "SMILES",
"value": "CCO"
}
],
"role": "reactant"
},
{
"id": "reagent",
"identifiers": [
{
"type": "NAME",
"value": "acetic anhydride"
}
],
"role": "reagent"
}
] | |
initial_stateRequired | Starting inputs and conditions, including for ordinary reactions. Example value{
"inputs": [
{
"material": "alcohol",
"amount": {
"value": 0.25,
"unit": "mmol",
"raw": "0.25 mmol"
}
},
{
"material": "reagent"
}
]
} | |
segmentsRequired | Reaction segments in order. An ordinary reaction usually has one segment; use an empty array when no stage conditions or procedure are reported. Example value[
{
"conditions": {
"temperature": {
"value": 25,
"unit": "°C",
"raw": "25 °C"
}
}
}
] | |
products | Overall reported product identities. Example value[
{
"id": "product_1",
"identifiers": [
{
"type": "SMILES",
"value": "C[C@H](O)c1ccccc1"
}
],
"role": "desired_product",
"text": "Isolated target product",
"parameters": {
"reported_stereochemistry": "(S)"
}
}
] | |
measurements | Overall measurements. Each item specifies subject, type and value; conversion, yield and stereoselectivity share this array. Example value[
{
"subject": "reactant_1",
"type": "conversion",
"value": {
"value": 90,
"scale": "percent"
},
"text": "Determined by GC."
}
] | |
workup | string | Workup and purification wording. |
provenance | Source article DOI and citation. Example value{
"reference": "Fictional teaching record; Example A"
} | |
text | string | Other experiment-wide wording. Example value"Fictional format illustration, not a measured result. Unreported amounts, method and calculation bases are omitted." |
parameters | object | Additional experiment attributes, e.g. run_id. Put conditions in Conditions.parameters. Example value{
"run_id": "RUN-0001"
} |