ACD/NMR Processor Blog

Quick way of Producing a Macro

Once you have completed your processing, go to the View menu > History and select Macro

 

Click OK and save it and you now have a macro that can process related data. 

 

 

 

 

Is Your 2D Data Displaying Incorrectly? Tip: Change t1 FT coefficients

This movie has audio. If you are subscribing to this blog by email, click here to view the movie. A technical note on this topic with info about setting up default processing can be viewed here.

Assigning Peaks for 2D NMR Data

1. Click Enter Assignment Mode  
2. Select the peak to be assigned by dragging over it.

 
3. Point to the atom (or atom group) to be assigned and click.  Note that the red line stretches from the selected peak to the selected atom (or atom group):

 

 

4. Drag the red line to the next atom to be assigned and click it:

 

 

 

Running ACD/NMR Processor on a Mac

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The Parallels Desktop for Mac website is here. Linux users can use VirtualBox.

Other Reporting Tools

We have several methods in ACD/NMR Processor to report:

 

1. Copy the screen

 

• this can be done by going to the Edit menu > Copy to Clipboard > Spectrum. Then you can import the image from Processor into Word or PowerPoint and the benefit is the ability to zoom in on the spectrum.

 

2. Standard Report ( )

 

• this can be viewed with the movie below.

 

3. Template Report ( )

 

• this allows the user to have multiple spectra with differing techniques on one screen. You can also add the ability to put the company logo on the report. There will be a movie to detail this procedure more.

 

4. PDF Report ()

 

• You can use the standard or template report and generate a PDF directly or through ChemSketch.

 

Creating a Report

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Tips and Tricks on Processing Array Data

Below are ways of handling an array dataset:

Here are two methods of changing the alignment of the spectra: 1. Go to Manual Offset (on the operational toolbar) click and drag the spectrum. 2. Go to the Series menu > Offset:

 

 

If you would like to peak pick or integrate all the peaks in the same region, select Group Treatment mode ( ) and perform the tasks.

If you would like to adjust the integral value (i.e. absolute, non-negative, etc.) go to Series menu > Table of Common Integrals > right click within the table and select Show As > Absolute Values

 

Two methods of changing the color of the spectra: 1. Go to the Series menu > Coloration > Auto Colors. 2. Go to the Series menu > Table of Spectra > the table opens and right click within the table and select Autocolor

 

Attaching a Structure to a Spectrum

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Updating a Structure

Imagine if you assigned the wrong functional group in your molecule. In most workflows, you would have to reprint the spectrum and manually assign everything over. Within ACD/NMR Processor, this can easily be done and it keeps your previous assignments, while adding the new  group. All that needs to be done is go back to ChemSketch > Processor (tab) > Update Current Spectrum:

 

 
You can see from the image above that I change exchangeable groups and if I wanted to keep the assignment, you will just click and drag from the previous molecule to the new one.

 

Dealing with Solvents & Impurities

The software has the capability of placing solvents and impurities in dark regions, which will not affect your verification workflow. As you are probably familiar with using Shortcut mode (referring to an earlier post), when clicking and dragging the mouse, a context menu appears, select Annotate/Set Dark Region.

 

 

 

If the largest peak is the impurity and the y-axis has not yet been adjusted, go to the View menu > Vertical Scale Factor and make sure to check mark Ignore Dark Regions.