ACD/UV-IR Manager

Version 6.0 to 7.0

Processing and Analysis Features

• Characterize IR bands through an interactive infrared correlation library tool that links the vibrational modes of over 600 structural group fragments to their characteristic frequencies.
• Accelerate your infrared verification with the rebuilt and improved computer-assisted verification of the correspondence between the structure proposed and the spectral bands in the middle-infrared region. The program suggests the vibrational type and chemical class, as well as providing the reference source for the suggested assignment. The verification summary can now be published in a variety of forms, including being copied to the Clipboard or exported to an SDfile format.

Verification Results for Toluene Showing the Interactive Highlighting Between the Spectrum and the Detailed Verification Table Window Click images to magnify

• Assign selected functional groups to observed peaks with more ease in the enhanced assignment mode. Update the vibrational type from the suggestion provided by the program or according to your own interpretation. Expected relative intensities are represented visually through the suggestion bands to help the interpretation of the spectrum. Explore the internal fragment library and infrared correlation charts to gain more insight on a possible assignment.

Assignment Windowpane of Toluene Showing Suggested Vibrational Mode and Band Intensity Click image to magnify

• Resolve mixture data into pure component spectra and concentrations, without using prior information about the mixtures through the SIMPLe-to-use Interactive Self-Modeling Mixture Analysis (SIMPLISMA). This program extracts spectral shapes of the individual components by multivariate analysis of the mixture, without requiring a priori knowledge. It provides the number of components and their concentrations in every sample.

SIMPLISMA Analysis of a UV-Vis Series with Purity Spectra, Resolved Pure Component Spectra, and Their Concentration Profiles Click image to magnify

General Features

• Search an ACD/Labs database by a structure and its possible tautomeric forms. The program automatically detects whether a molecule may have another possible tautomeric form and lets you decide which form(s) to search form.
• Organize the spectrum-window display by docking common window elements to the sides, permitting an easy review of the spectrum parameters or user data information along-side of the spectrum.

UV-Vis Series with Docked Common Window Elements Such as the Parameters, 3D View, and Document Tree on the Sides Click image to magnify

• Access IR verification at the click of a button from within assignment mode.
• Hide unused buttons to reduce the interface complexity with the new Customizable toolbar.
• Apply Macro commands to whole series through the group treatment mode.

Because ACD/Labs software is highly integrated, new features in connected modules may also be relevant. In particular, you may want to review the What's New documents for ACD/SpecDB and ACD/ChemSketch.