Reactions optimization

What is reaction optimization?

An optimization process is a scientific methodology that is commonly employed to find which reaction conditions are the best ones to carry out the reaction. It is a patterned arrangement in which various independent variables of a chemical system (temperature, catalytic load, concentration, etc.) are declared in order to analyze their effect in front of one or more dependent variables (yield, reaction time, conversion, etc.). Such data are expressed by means of an optimization table, in which each column corresponds to a variable and each row (usually called Entries) to an experiment carried out.

How to record optimization data?
  • Locate the reaction on which you wish to record optimization data and select it.
  • Go to the Analysis tab, open the Optimization dropdown list and push the Optimization table button.
  • If you still had not entered any data into the optimization table for this reaction, you will first have to define which variables you need to include in it. To do so, click on Settings.

Tick the variables that you wish to include. If you need to add any extra variable, you can directly type its name at the bottom. You are free as well to specify the units of such variables. When ready, click on Save.

  • Use the top buttons to add, remove or sort the different entries for your optimization table. Enter the value for each cell directly. Record as many entries as you need.
  • Finally, click on Save.
How to get a recommendation on which was the best trial of the optimization table?

To access such information, you firstly need to have recorded an optimization table. If you wish to know how to do it, consult the ‘How to record optimization data?’ section. When available, follow this procedure:

  • Locate a reaction that already has an optimization table recorded and select it.
  • Go to the Analysis tab and click the Optimization button.
  • Click on Optimal entry.
How to compare the optimization variables of the trials performed?

To access such information, you firstly need to have recorded an optimization table. If you wish to know how to do it, consult the ‘How to record optimization data?’ section. When available, follow this procedure:

  • Locate a reaction that already has an optimization table recorded and select it.
  • Go to the Analysis tab and click the Optimization button.
  • Click on Tests comparison.
  • Use the upper dropdowns to select the variables that you wish to compare and how.
How to inspect the correlation between different optimization variables?

To access such information, you firstly need to have recorded an optimization table. If you wish to know how to do it, consult the ‘How to record optimization data?’ section. When available, follow this procedure:

  • Locate a reaction that already has an optimization table recorded and select it.
  • Go to the Analysis tab and click the Optimization button.
  • Click on Correlation matrix.
How to contrast several optimization variables graphically?

To access such information, you firstly need to have recorded an optimization table. If you wish to know how to do it, consult the ‘How to record optimization data?’ section. When available, follow this procedure:

  • Locate a reaction that already has an optimization table recorded and select it.
  • Go to the Analysis tab and click the Optimization button.
  • Click on Variables contrast.
  • Use the upper dropdowns to select the variables that you wish to contrast.
How to determine which are the most influent variables?

To access such information, you firstly need to have recorded an optimization table. If you wish to know how to do it, consult the ‘How to record optimization data?’ section. When available, follow this procedure:

  • Locate a reaction that already has an optimization table recorded and select it.
  • Go to the Analysis tab and click the Optimization button.
  • Click on Variables influence.
  • Use the left dropdown to select the output variable that you wish to evaluate.
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