IR & Raman Rule Designer

IR and RAMAN spectrum interpretation uses a set of more than 400 functional groups, encoded in the electronic functional group dictionaries. These functional group definitions can be easily managed, edited, or updated with the rule designer.

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You may enter new functional groups and their characteristic frequencies, or change existing definitions. This might be required whenever you need to adapt the interpretation to your particular field of research or analysis.

You may also use the interpretation in a completely different manner for qualitative product identification. In this case, characteristic frequencies are assigned to a substance or compound instead.

The interpretation rule designer manages the functional group definitions. Characteristic IR or RAMAN frequencies of functional groups are managed and organized in chemical substance classes. Administration of rules and corresponding structural fragments is also performed here.

Advanced users or even researchers may adapt particular frequencies/ranges to meet their own research conditions. The rule designer helps experts to create new or modify existing frequencies, functional groups, and chemical classes. For convenience, the rule designer also provides text search, copy & paste, and drag & drop functionalities.

Rule Designer Features

  • Quick search option to find rules easily
  • Shortcut to show the active rule definition from an interpretation result
  • Comprehensive default rule databases for IR and RAMAN spectroscopy
  • Rule definitions can be browsed in the rule designer even with a basic license
  • Custom rules can be created from scratch and saved in new rule databases. Use this feature to set up your personal set of rules.
  • Rule database changes can be tracked and undone. This feature helps all rule database developers to keep track of changes. Subsequent optimization of the rule database is now easier than ever.
  • Use the rule designer to create a new rule database for qualitative analysis of compounds having characteristic frequencies.

Other important Features

  • Interactive and automatic interpretation mode
  • Enhanced spectrum pre-processing with baseline correction and peak detection
  • Displaying identified peaks
  • Highlighting all identified functional group assignments
  • Adding and removing assignments from the result

Feel free to contact us if you're interested in expanding your software with the Rule Designer Add-on Module.

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