ACD/UV-IR Manager

Version 5.0 to 6.0

General Capabilities

• Connect to and load UV-Visible (PDA) data from Waters Millennium®³² software.
• Represent a series of spectra as a surface in 3D View mode.

• Right-click the spectrum display as a shortcut to the Zoom command (traditional) or to open a context sensitive shortcut menu for the active processing mode.
• Delete an unwanted curve in series with the Delete Spectrum command.
• Many new options are provided to manage the Spectrum User Data: 1) fields can be renamed, reordered, added, or deleted; 2) Data Forms Manager allows you to create customized dialog boxes (Data Forms) to facilitate User Data input; 3) User-designed forms are stored in the local forms library; and 4) User Data can be exported or imported to/from textual files.
• For spectral series, User Data can be viewed as a table with the columns formed by the data fields and the rows containing values associated with individual spectra. A drop-down menu on the table provides easy access to the main operations with the user-organized information.
• Avoid problems displaying very large or very small numbers on the x- or y-axis by using an option to factor out the common order of magnitude as a multiple on the axis's margin.
• Improved Report page: 1) Custom user template reports and 2) Simple or Template reports can be copied to ChemSketch, printed, or exported to PDF with a macro or through the user interface.
• Return to previously zoomed regions with Zoom history.
• Electronic signature capability with document integrity safeguards.
• Attach and store Markush, polymer, and isotopic structures.

• Select SpecViewer or Manager to edit spectrum in the database window.
• Independently display (or hide) labels, annotations, and assignments.

Spectrum Processing and Analysis

• Calibration tool for quantitative analysis of spectral series allows plotting of spectral intensity (single wavelength or region) vs. concentration. Regression line parameters are calculated and provided with all necessary statistics suitable for further prediction. The calibration points or regions are automatically optimized for better linearity. A calibration graph can be sent to the ChemSketch Report or copied to Curve Processor for advanced processing.

• Interactively transform a spectrum to its derivative while observing the effects of parametric changes on the ensuing curve.
• Peak fit is augmented by Log Normal functions to model asymmetric peaks.
• Calculate the numerical characteristics of a color for a spectrum in the visible radiation region (Color analysis). The simulated color of the sample is displayed as well as the corresponding point in the CIE diagram.

• Display/hide a color strip corresponding to wavelengths in the visible region.

Attach in one step a structure to all spectra in a series (Group treatment).