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*   Generating Fragments for Multiple Structures
The Mass Frontier application supports batch processing for fragment prediction. You can generate fragments without mechanisms for multiple input structures in a single batch.
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1.
Choose Tools > Batch Fragment Generation from the Mass Frontier main menu.
The Batch Fragment Generation: Input Structures dialog box opens.
2.
Click the Open button, , and import structures from .sdf or .mol files.
–or–
Paste structures from the Clipboard.
–or–
Create structures in the Structure Editor window, and then copy and paste them.
3.
The Batch Processing Options: Reaction Restriction dialog box opens. The parameters in this dialog box are almost identical to the Reaction Restrictions dialog box. See Specifying Reaction Restrictions.
4.
The Batch Processing Options: Output Parameters dialog box opens.
5.
Save in .sdf file format.
This file format, defined by Molecular Design Ltd. (MDL), is an ASCII file format that can contain multiple compounds in .sdf file format.
6.
To annotate the spectra, select the Annotate Spectra check box.
7.
Click Generate.
The Generation of Fragments & Mechanisms dialog box reports the progress.
8.
For each input structure, the application generates a separate set of fragments and saves them in the specified output format.
Fragment generation is executed in its own thread, which means you can use other Mass Frontier functions during the generation.


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Related Topics:
  Features
  Generating Fragments and Mechanisms
  Using the Fragments & Mechanisms Window
  Previewing Unimolecular Reactions
  Specifying Reaction Restrictions
  Working with Generated Fragments
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