ACD/UV-IR Manager

Version 4.5 to 5.0

UV-IR Processor & Manager 5.0

By itself, the UV-IR processing module of ACD/SpecManager is referred to as ACD/UV-IR Processor. With the SpecDB module added, it is referred to as ACD/UV-IR Manager. To see what's new with the Database features of UV-IR Manager, please see What's New in SpecDB.

General Capabilities

• Version 5.0 of ACD/UV-IR Manager contains an improved Import ASCII master tool. Large files containing tens of thousands of lines are loaded without any noticeable delay. Selection of X and Y data columns is supplemented with an auto-detect logic.

• Import of multi-spectral data from JCAMP (*.dx, *.jdx) files.
• ACD/Labs Exclusive! Ability to regularize X-step size. Release 5.0 detects non-evenly distributed X values when importing data from external formats containing X-Y pairs (ASCII, JCAMP). Once the step difference is detected to be greater than the allowed round-off error, the user is prompted to interpolate the data to a uniform X-grid. By default, the optimal parameters are estimated automatically to provide minimum loss of spectral information.

• Improved Export ASCII dialog allows you to adjust the number of decimal places in the output.
• Table Options dialog allows to adjust data view in Tables of Peaks/ Assignments/ Annotation/ Spectra/ Windows. Any column can be switched on and off with a mouse click in the check box against its name in the list. Empty columns are now hidden automatically.

• Diode Array Detector (DAD) data from ACD/MS Manager datasets can be imported directly.
• Improved Open/Import dialog "remembers" recently used directories and files.
• Navigation of spectral series is facilitated by mouse-click selection of the desired spectrum.
• The color sequence applied to a series of spectra is now customizable.
• Improved performance of the main processing and analysis modes. Now you can switch between horizontal units without leaving Assignment and Annotation modes. The Enter Mode command has now been added to the command's sub-menus to complete the correspondence between buttons and menu-driven operations.
• Multiple spectra can be placed in stack into the Report page. For example, IR and Raman spectra of the same compounds can be reported in a single action, keeping their X-Axes synchronized, and reporting the same range for all.
• A right-click on any spectrum axis shows the context sensitive pop-up menu that allows you to adjust many things about the axis, including units, axis name, and display.

Spectrum Processing

• Smoothing by the Savitsky-Golay algorithm can be done through an easily adjustable interface. Smoothing is present as a macro command as well.
• The ACD/UV-IR 5.0 processing module is now able to de-resolve a spectrum or enhance the resolution, keeping original data points, and making use of FFT, spline or linear interpolation.
• The Interpolation tool also allows you to re-cast the data to another X-grid, for example, to match the point spacing of a second spectrum.

• The intensities of spectra in series can be averaged on a point-by-point basis to produce the mean curve in a separate window.
• Edit Spectrum is converted into an interactive mode to allow shifting of spectral points up and down with the mouse.
• Baseline correction mode algorithms were revised to improve performance and make time-consuming calculations even faster.

Spectrum Analysis

• The Peak Fitting toolset provides a fully interactive interface for modeling a spectrum with Gaussian, Lorentzian or mixed peak functions. The initial estimates of peak parameters (position, heights, widths and shapes) can be adjusted with the mouse. Optimization based on the Levenberg-Marquardt algorithm varies the parameters within user-selected limits. Peak fitting can be displayed in progress to provide an "animation" effect. All results of Peak Fitting are stored in the Table of Peaks. This tool is also available as a macro command.

• An improved algorithm for Peak Search in the spectroscopic database, specific for the UV-IR Module, has been added. One can choose between index-based (fast) and exact searching. Search results can be refined by including Intensity and/or FWHH range(s) into the query.

The Vertical line cursor is displayed in all spectral windows when Synchronization is turned on. This option makes it easier to compare two or more spectra. (e.g. IR and Raman spectra of the same sample, or the presence of one peak in several different samples).