Batch processing with COSMOtherm

Starting with version 18 COSMOtherm can run batch jobs where the same property is calculated for a series of compounds. To make batch processing as simple as possible, we introduced the so called “Batch Lists”. Batch Lists are handled in the same way as normal compounds, but will trigger many jobs. Apart from that, set-up of a property calculation is business as usual.

Preparing a Batch List

  • Load the required compounds as usual and highlight them.
  • Press the right mouse button for the compound context menu and select Save Selection to List.
  • Choose a directory and file name and save the compound list on the system.

Combining up to three Batch Lists

You can combine up to three batch compound lists in two different ways

  • either as an n x m matrix, where each compound from the first batch list is combined with each compound from the second batch list.
  • or in a 1:1 fashion, where the first compounds from the each batch list are combined in one job, then the second compounds from each batch list are combined in the next job, and so on. This requires all lists to have the same number n of compounds.

Running batch jobs

  • Load a Batch List for the series of compounds which you want to screen, and any other compounds.
  • Change to the property panel and enter the settings required.
  • Press Add and Run

Using the results filter

To filter for results for certain compounds or properties, select the subtable of interest from the pulldown menu in the Define Filter section. Then, select table rows and columns from a preview subtable. The selection will be applied to all results subtables and combined to a single table.

Example: Liquid Extraction

For a Liquid Extraction calculation of phenol in a series of water-nonpolar solvent systems, load a previously generated list of solvents via the Compound list button. Choose Batch List for treatment of the list (a Compound List is a group of individual compounds loaded in one step, not a placeholder for a compound in a batch job series).

  • To have a look at the compounds in the Batch List, select Show Batch List from the context menu which opens with a right mouse button click on the Batch List in the Compound Section.

  • Then, load water and phenol from the database. Select Liquid Extraction from the Partitioning group in the New Property panel. Change the phase definition to Masses, set Phase 1 to 100 g of the nonpolar solvent and Phase 2 to 100 g water and 1 g phenol.

  • Next, press the Add button to transfer the settings to the property section and run the program.

  • When the calculation has finished, you can filter the result tables. Select the row with the amount of phenol and the columns containing the compound amount in masses and apply the selection.