ACD/1D NMR Manager

What's New

Version 4.5 to 5.0

NMR Processor & Manager 5.0

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

J-coupler - an advanced tool for multiplet analysis

• Display and edit all multiplet parameters: chemical shift, coupling pattern, values of coupling constants, and number of protons attributed to the multiplet.
• Automatically determine up to six coupling constants for first-order multiplets.
• Calculate using the "stick model" any coupling pattern that can be visually compared with peaks in the spectrum.
• Manually separate overlapped signals/multiplets.
• Keep track of protons in molecule "attributed" to each multiplet and give real-time diagnostic for any trial coupling pattern.
• Generate a standard multiplet report that can be copied to the Windows clipboard and pasted into any word processing application.

Peak Fitting tool kit

• Use the fully interactive interface for modeling a spectrum with Gaussian, Lorentzian or mixed peak functions.
• Optimize positions, heights, widths and shapes of peaks (Levenberg-Marquardt algorithm) .
• Define your own constraints for peak parameters.
• Keep any peak parameter or groups of parameters fixed during optimization.
• Optional animation of the fitting process.
• Results are stored in the Table of Peaks.

Metabonomics-related applications

In-depth application of metabonomics, defined as "The quantitative measurement of the time-related multiparametric metabolic response of living systems to pathophysiological stimuli or genetic modification," places unique demands on certain aspects of NMR processing software, especially in regards to methods of handling spectral integration. With release 5.0, now you can:

1. Define either the width of bucket or the number of integral buckets in a spectrum.

   

2. Display both relative and absolute values of integrals.
3. Export the Table of Integrals through means of the interface and through a macro program.

Improved ASCII import/export

• Specify ppm or Hz output scale.
• I/O operations are allowed for very large data sets (up to 1024k data points).

The Execute Export Document and Import Document macro commands

• Pass tables to Microsoft Office programs
• Pass data to YOUR application for custom processing and back to the NMR processor

• Export any table (peaks, integrals, annotations, assignment and multiplets) as a text file by means of interface and macro.
• Export your spectrum report as a PDF file.
• An even faster algorithm for FFT is now employed.