ACD/UV-IR Processor

Functional Group Analysis and Infrared and Raman Spectral Interpretation

Click images to magnify

ACD/UV-IR Processor incorporates state-of-the-art molecular spectroscopy interpretation, assignments, validation tools, and expert programs for infrared and Raman spectra.

Find Likely Functional Groups for an Unknown Infrared or Raman Spectrum

Simply click on a peak in an unknown IR or Raman spectrum to generate a list of functional groups that include the designated peak. The results can be further refined by clicking on additional peaks, or using the search function to filter the results by class, group, or description. The IR knowledge base contains characteristic group frequencies of over 1300 structural fragments, and the Raman knowledge base contains over 1100 structural fragments. To help in the critical evaluation, clicking the characteristic group frequencies of a fragment, in the knowledge base, highlights the absorbance region of the corresponding vibrational modes in the spectrum. With a single click, the automatic interpretation algorithm will generate a list of high-probability functional groups that correspond to the spectrum.

Structure-to-Spectrum Simplified Assignment and Annotation

Capturing and sharing infrared and Raman spectroscopic knowledge is a serious challenge in most laboratories. ACD/Labs' structurally aware algorithm and interface makes the correspondence between an infrared (or Raman) spectrum and a proposed structure explicit and easily available to others. Draw or import a structure with a spectrum to make full or partial assignments, either manually or with the assistance of the software and its knowledge base.

Vibrational modes can be assigned interactively within the processor. With a single mouse-click, update the peak position, intensity, and full width half height (FWHH) of a band. The nature of the vibrational mode can be easily updated according to the program's suggestion or manually entered to the analyst's preference. This ability to easily track annotations means that spectra-structure correlations are more easily leveraged to facilitate current R&D efforts.

Click here to see a poster presentation.

Verify Structure-to-Spectrum Compatibility

Make better use of your valuable time by letting the software do routine verifications and identify problem spots requiring human intervention. Obtain a quick yes-no answer to whether a spectrum is compatible with a proposed structure according to the knowledge base, and vice versa. The verification algorithm makes it easy to determine if the spectrum shows features for all of the bands of the expected functional groups.

Click here to see a poster presentation on interpretation and verification.