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Fragmentation
Structural fragmentation is a primary function of Mass Spec Calculator. After a molecule has been drawn, you can examine possible fragmentation routes either manually, or by using Autofragment. Manual fragmentation is carried out interactively, with the program handling the repetitive arithmetic for each fragmentation. There are three types of manual fragmentation available including the default linear mode, and box mode, and region fragmentation which can be used for more complex selection of fragments. There are also two procedure options available which can be set from the Options menu: Multifragment and Subfragment. You can also select to display the masses only, or the masses and elemental composition for each fragment by selecting Show Fragment Comp on the Options menu. Showing both mass and composition is the default setting.
The other fragmentation option is Autofragment which both automates the fragmentation process, and provides the basis for direct comparisons with an observed mass spectrum as described in the Autofragmentation topic.