IR and RAMAN spectrum interpretation allows automatic and interactive
analysis for popular IR or RAMAN bands in a single spectrum based on predefined
interpretation rules. A list of identified peaks and corresponding functional
groups are returned as a result of the analysis.
Before you start IR and RAMAN spectrum Interpretation...
Toggle to the right analysis mode before
analyzing a spectrum!
Before analyzing a spectrum, please toggle
the analysis mode to the one you want. The rule database is loaded for
the actual analysis mode accordingly!
To toggle the analysis mode, choose the Toggle
to ... menu command in the IR/RAMAN
To analyze a spectrum, please follow the steps below:
The example shows the result of an IR-Spectrum interpretation.
For RAMAN-spectra similar results are obtained with the same features.
After starting spectrum analysis successfully, the results will be displayed
in the Spectrum Analysis
The analyzed spectrum is displayed in the spectrum
view on top of the dialog. For details about the spectrum view functionality,
please refer to the chapter "Spectrum
View Functions". Matching functional
groups are listed in a table on the bottom. It
shows identified functional groups including related information from
the rule database:
Name of the Functional Group
Name of the corresponding Chemical
Name of the corresponding Chemical
For current selected functional group, the sub-set
of passed interpretation rules is shown in the upper left table. Failed
interpretation rules are shown in the upper right table. Each functional
group possesses a corresponding molecular representation. It is shown
inside the spectrum view. For details about the molecule view functions,
please refer to the chapter "Molecule
and Functional Group View".
IR and RAMAN interpretation strongly depends on peak
detection, which is done prior to analysis. In order to see the identified
peaks you may activate peak markers in the spectrum view of the spectrum
analysis result. When activated, the peak position is indicated by a vertical
For details please refer to the chapter "Peaks"
in section "Data View Enhancements".
How do I control identified peaks?
Sometimes it might be necessary to modify peak detection parameters,
because automatic peak detection does not produce satisfactory results.
You have the following options to take influence on peak detection:
Open the Preferences
dialog and change "peak detection" settings there.
Please refer to the section "Preferences" for details.
Before you analyze a spectrum, perform manual peak detection
using the Find Peaks function
in the Mathematics menu of
Analysis only considers your personal set of detected peaks then.
You may also like to review all identified peaks. They can be colorized
in the spectrum to reveal not yet analyzed areas. Please refer to the
all assigned Functional Groups" for details.
You may add functional groups for a peak in your spectrum by selecting
a suitable one from the rule database. The Functional
Group Browser will help you to identify suitable functional groups
and lets you add them to the current interpretation result. Please follow
the steps below:
Move the mouse
pointer close to the peak of interest
in the spectrum area.
Click the Right mouse button inside the
spectrum view to pop-up a context menu.
From the context menu, select
the menu entry Show all Functional Groups
The Functional Group Browser opens and shows a list of best matching
functional groups at the selected peak position.
It might be important for improving the rule database to easily review
a functional group definition. The actual selected functional group can
be reviewed in the Rule Designer using the Alt-F12keys shorthand or alternatively
use the following menu command:
Select a functional group from the list in the
spectrum analysis result.
From the IR/RAMAN Interpretation
menu, select Show Functional Group Definition.
Both methods open the Rule Designer window to show the actual functional
group. Here you may review related functional groups or modify rule definitions
to optimize the rule database.