Templates & specifications

Review contribution requirements, choose tables or JSON, and prepare your data using the field reference.

Upload data

Tabular data specification · Excel / CSV

Each row records an ordinary experiment and one target product. Map the columns after uploading an existing table, or select fields below and download a template to start a new one.

  • Keep quantity and unit in one cell, such as 0.25 mmol, 20 mg or 2 mL. Procedures and workup can remain as text.
  • Number input materials 1, 2, 3… to link identity and amount. The target product needs no number.
Download two-reactant example (fictional)

Select fields and download a template

n numbers input materials and expands into actual columns when downloaded. Each row records one target product, whose fields have no number.

reactant_n_structure

Reactant structure (SMILES)

Enter the reactant SMILES; place the limiting reactant in reactant_1_structure.

ExampleCCO

reactant_n_amount

Reactant amount

Enter the amount of this reactant. Equiv and mol% are relative to the charged molar amount of the reactant in reactant_1_structure.

Example1 mmol

solvent_n_name

Solvent name

Enter the solvent name or common abbreviation; number mixed solvents separately.

ExampleDCM

solvent_n_amount

Solvent amount

Enter the amount of this solvent.

Example2 mL

temperature

Temperature

Enter the reaction temperature; room temperature or rt is accepted.

Example25 °C

reaction_time

Reaction time

Enter the reaction duration; overnight is also accepted.

Example2 h

product_structure

Target product structure (SMILES)

Enter the target product SMILES, including stereochemistry.

ExampleCCOC(C)=O

product_yield_percent

Target product yield

Enter the target product yield.

Example80%

reaction_identifier

Reaction ID

Enter the experiment identifier.

Example001