Reaction
一次实验统一记录物料、起始投料、反应阶段和结果。普通反应填写一个阶段，一锅多步按顺序增加阶段。
填写示例
{
"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."
}| 字段 | 类型 | 说明 |
|---|---|---|
schema_version必填 | "1.9.0" | 数据格式版本，保留示例中的 1.9.0。 示例值"1.9.0" |
reaction_identifier必填 | string | 来源中的实验编号，例如 EXP-0001 或 Table 2, entry 5，用于区分同一来源中的实验。 示例值"EXP-0001" |
materials必填 | 投入物料的定义；产物填写在结果的 products 中。 示例值[
{
"id": "alcohol",
"identifiers": [
{
"type": "SMILES",
"value": "CCO"
}
],
"role": "reactant"
},
{
"id": "reagent",
"identifiers": [
{
"type": "NAME",
"value": "acetic anhydride"
}
],
"role": "reagent"
}
] | |
initial_state必填 | 实验开始时的投料与条件；普通反应也使用此结构。 示例值{
"inputs": [
{
"material": "alcohol",
"amount": {
"value": 0.25,
"unit": "mmol",
"raw": "0.25 mmol"
}
},
{
"material": "reagent"
}
]
} | |
segments必填 | 按顺序填写反应阶段。普通反应通常一个阶段；未报告阶段条件或过程时填空数组。 示例值[
{
"conditions": {
"temperature": {
"value": 25,
"unit": "°C",
"raw": "25 °C"
}
}
}
] | |
products | 实验最终报告的产物。 示例值[
{
"id": "product_1",
"identifiers": [
{
"type": "SMILES",
"value": "C[C@H](O)c1ccccc1"
}
],
"role": "desired_product",
"text": "Isolated target product",
"parameters": {
"reported_stereochemistry": "(S)"
}
}
] | |
measurements | 整体实验的测量结果。每项填写 subject、type 和 value，可同时记录转化率、产率和立体选择性。 示例值[
{
"subject": "reactant_1",
"type": "conversion",
"value": {
"value": 90,
"scale": "percent"
},
"text": "Determined by GC."
}
] | |
workup | string | 后处理与纯化的文字描述。 |
provenance | 文章来源的 DOI 与引用。 示例值{
"reference": "Fictional teaching record; Example A"
} | |
text | string | 整个实验的其他补充说明。 示例值"Fictional format illustration, not a measured result. Unreported amounts, method and calculation bases are omitted." |
parameters | object | 补充实验属性，如 run_id。反应条件填写在 Conditions.parameters。 示例值{
"run_id": "RUN-0001"
} |