Mass Frontier applies the mechanisms of fragmentation reactions to a user provided structure and automatically predicts fragmentation reactions for the given compound. However, some mechanisms may be erroneous or too general and the expert system may apply them even though they are not desired. To exclude a particular record from the generation of fragments, Active Record can be unchecked.

This option is especially useful for stopping the use of library reactions consisting of small fragments whose mechanisms can coincidently fit to virtually any compound. This can cause the generation of an extremely large number of fragments, which dramatically slows the generation process and makes reviewing the predicted fragments difficult.

Record activity can be changed in the Data Editor’s Active Record check box or in the “A” column of the record grid. These two check boxes are linked, so they always work together.

To activate or deactivate all the selected records, right click on them and choose the Activate All Selected Records or Deactivate All Selected Records pop up menu item.

To sort active and inactive records in a library grid, click on the column header. To restore the ID number ordering, click on the ID header tab in the library grid. It is possible to sort any column by clicking on its grid column header. To display the reverse order, click again on the header.

By default, the Fragmentation Library window shows all the library records in a corresponding library grid. If you need to list a subset of library records, you can hide selected records. Simply right click with the mouse button on the selected records and select the Hide Selected Records item from the pop-up menu. To restore the complete list of library records, click on the Reset button in the Search tab.

HighChem Fragmentation Library™ and Fragmentation Library™ are trademarks of HighChem, Ltd., Slovak Republic