In most cases spectrum interpretation
will only be the first step on the path to identify the analyzed substances.
Furthermore identified functional groups from spectrum interpretation
need to be assigned to a molecule to finally complete analysis results
of a sample from the research point of view. The software assists you
in matching a spectrum with a molecule and vice versa.
All you need is a molecule and a spectrum either as files or combined
in a project that can be loaded by the software. The following validation
approaches are available:
Starting with a spectrum you like to match a molecule.
Starting with a molecule you like to match a spectrum.
Having a spectrum with a linked molecule, you like to
confirm both are matching well.
From the IR/RAMAN Interpretation
menu, select the Validate Spectrum
and Molecule command.
In the file dialog
that opens automatically, select a file
containing a molecule.
Click the Openbutton.
Spectrum and molecule are now analyzed automatically and results will
be presented in a new tab window as described below.
The analyzed spectrum and molecule are shown together in the spectrum
view on top of the result. In the tables below, matching functional groups
as well as passed and failed interpretation rules of the active functional
group are listed. For a detailed description on the functions of the view,
please refer to the chapter "Spectrum
Selection of a functional group in the bottom table will highlight corresponding
peaks in the spectrum and will also emphasize corresponding fragments
in the molecule.
Validation status is shown in the matching functional group table. In
the Validated column, you see
the matching result:
The functional group was identified in the spectrum and in the molecule.
This means perfect matching.
The functional group was only identified in the molecule but not in
The functional group was only identified in the spectrum but not in
If matching will not provide expected results, you may start a new validation
with another molecule. You may also investigate peaks by browsing
suitable functional groups for the peak.
Please refer to the chapter
"Browsing IR Frequencies and Proposal of Functional Groups"