Previous Next

*   Working with Records
The Mass Frontier application applies the mechanisms of fragmentation reactions to your structure and automatically predicts fragmentation reactions for the specified compound. However, the application might apply some mechanisms that are erroneous or too general. Some mechanisms of small fragments can fit to virtually every structure and can generate a large number of useless fragments.
Excluding specific records can prevent the generation of a large number of fragments, which dramatically slows the generation process and makes reviewing the predicted fragments difficult. You can change record activity in the Active column of the Spreadsheet view.
To exclude a record from the generation of fragments
Clear the Active check box.
Active check box in Spreadsheet view
To include or exclude multiple records from the generation of fragments
Right-click the records and choose Activate All Selected Records or Deactivate All Selected Records from the shortcut menu.
To sort records in the Spreadsheet view
Click the column header.
You can sort any of the following criteria in ascending or descending order:
To save changes to the reaction and fragmentation scheme
Choose Library > Save Changes in Library from the Mass Frontier main menu.
The Mass Frontier application performs three sequential actions:
Checks the fragmentation scheme on the Reaction page for formal correctness. If the software detects an error, you are prompted to either save the scheme as it is or return to the record to correct the problem.
Extracts a fragmentation mechanism for every single unimolecular reaction in the fragmentation scheme, using advanced algorithms. This process can take several seconds for complex reactions. For additional information about extracting fragmentation mechanisms, see Extracting Mechanisms.
When you save a scheme with just a single error, the application does not extract the reaction mechanisms and ignores the entire record when predicting fragments and mechanisms. At any time, you can return to an erroneous record to fix the problem so that the software can perform fragmentation prediction for the record.
Reaction symbols and reaction abbreviations appear only when you save a scheme. For additional information, see Reaction Symbols or Reaction Formalism.

Previous Next
Related Topics:
  Drawing Fragmentation Reactions
  Editing a Fragmentation Scheme
  Extracting Mechanisms
  Using Library Reactions in Fragmentation Prediction
  Searching for Fragmentation Criteria
  Comparing Fragments
Copyright 1998 - 2013 HighChem Ltd., Slovakia