Reaction Parameters

This page lets you specify which parameters of the reaction you want to adjust.

_images/reaction_parameters.png
  1. Name

    Name of the parameters. This can be any string, it is good practice to include units.

  2. Type

    Either “Categorical” or “Numeric”, specifies whether the parameter should be treated as a number.

    Examples of categorical parameters are solvents or ligands, numeric parameters include temperature or concentration.

  3. Descriptor

    Name of the imported descriptors for this parameter, as show in the tree view on the left. Learn more about descriptors in the Chemical Descriptors section.

  4. Values

    Allowed values for the parameter, separated by commas. Ranges of values are currently not suported.

  5. Generate Descriptors

    This feature lets you generate chemical descriptors from SMILES.

  6. Import Descriptors

    This lets you import custom chemical descriptors from a CSV file. The first column must contain the parameter values, the remaining columns will be treated as descriptors.

Note on numeric parameters

For best model performance, numeric parameters should be spaced roughly uniformly. If values of a parameter span multiple orders of magnitude, it is recommended to use logarithmic scale.

This can be best explained with examples:

Temperature: 90 ˚C, 105 ˚C, 120 ˚C

✔ The values are spaced uniformly, 15 ˚C apart

Substrate Equivalents: 0.8, 1.0, 1.5

✔ The values are spaced roughly uniformly, this is still fine

Catalyst Equivalents: 0.01, 0.1, 1.0

✘ The values span multiple orders of magnitude,
it would be better to use logarithmic scale

Log10 Catalyst Equivalents: -2, -1, 0

✔ The values are spaced uniformly, great solution!