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Validate Spectrum and Molecule

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.

Matching a Spectrum with a Molecule

Starting with a spectrum, validation will work as described in the following:

  1. Open an IR or RAMAN spectrum from a file or project.

  2. From the IR/RAMAN Interpretation menu, select the Validate Spectrum and Molecule command.

  3. In the file dialog that opens automatically, select a file containing a molecule.

  4. Click the Open button.

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 View Functions".

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:

  • Both
    The functional group was identified in the spectrum and in the molecule. This means perfect matching.

  • Molecule
    The functional group was only identified in the molecule but not in the spectrum.

  • Spectrum
    The functional group was only identified in the spectrum but not in the molecule.

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" for details.

Matching a Molecule with a Spectrum

Starting with a molecule, validation will work as described in the following:

  1. Open a molecule from a file or project.

  2. From the IR/RAMAN Interpretation menu, select the Validate Spectrum and Molecule command.

  3. In the file dialog that opens automatically, select a file containing an IR or RAMAN spectrum.

  4. Click the Open button.

Results will be provided automatically as described above.

Matching a Spectrum with a linked Molecule

If a molecule is linked to the current spectrum, validation can be started without loading a molecule. Results will be calculated and provided as described above.

How to link a molecule to a spectrum?

Please refer to the chapter "Link Objects" in the section "Commands" for details.