ACD/1D NMR Manager

What's New

Version 5.0 to 6.0

Dark Regions

• Readily designates and excludes impurities and artifact signals.
• Peak picking by threshold is now independent of the amount of solvent suppression.
• Set dark region with Macro commands or manually.

Improved J-coupler

• Build a list of chemical shifts and coupling constants with a mouse-click!
• Automatic determination of the number of protons under each multiplet (with or without a structure attachment).
• Navigate across the multiplets with Automatic or User-defined zoom.
• Multiplets analysis extended to 13C and other nuclei.
• Automated multiplet analysis through a macro command.

Improved phasing

• Fine manual (adjust phase by mouse for ph0, ph1 and Flip) options.
• More robust autophasing algorithms (AutoBLOpt and AutoSimple).

Redesigned and expanded calculated spectra

• Set prediction and spectrum-shape options.
• Automatic generation of Table of Peaks, Assignment, and Multiplets.
• Multi-window display of several experimental and calculated spectra.
• Calculated spectra can be processed, analyzed, and saved like experimental spectra.

Verification of spectrum structure correspondence
(requires ¹H and ¹³C NMR predictors)

• Verification provides Match Factors and RMS of Assignment for spectrum-structure quantification.
• Verification also estimates purity (helps detect admixtures).
• Autoassignment algorithm can be weighted by chemical shift, multiplicity, and quantitative (number of nuclei or integral) data.
• Account for variable experimental conditions with a shift looseness, shift tolerance, integration accuracy, and prediction options.
• Provides color coded confidence level indicator that appears as a highlight in the Table of Assignment, which also gives the experimental, calculated, and chemical shift differences for each multiplet.
• Display the assignment graph and the residual graph.

Improved Reports are more easily adjusted to meet your corporate standards

• Custom user template reports.
• Simple or Template report can be copied to ChemSketch, printed, or exported to PDF with macro or user interface.

Improved Spectrum User Data management interface

• The fields can be renamed, reordered, added, or deleted.
• Data Forms Manager allows you to create customized dialog boxes (Data Forms) to facilitate User Data input.
• User-designed forms are stored in the local forms library.
• User Data can be exported or imported to/from textual files.

Represent series as a surface (3D View mode)

• Perspectives: Zoom, Rotate, and Change distance.
• Surface Types: Contour, Wireframe, Solid Colors, and Series.
• Select slices.

General Capabilities

• Return to previously zoomed regions with Zoom history.
• Electronic signature capability with document integrity safeguards.
• Attach and store Markush, polymer, and isotopic structures (not yet processable).
• Synchronize spectra along the horizontal axis or along both the horizontal and vertical axes.
• Right-Clicking spectrum display can turn on the Zoom (traditional) or provide a context sensitive shortcut menu for the active processing mode.
• Autodifferentiate assigned and non-assigned atoms by setting different colors for each (Optional).
• Select Spec Viewer or Manager to edit spectrum in database window.