ACD/NMR Processor Blog

NMR Processor Freeware for Academics!

I am very pleased to make the first post on this blog as I get to announce that ACD/Labs is making it's world-renowned ACD/NMR Processor, Freeware for academics!

Get it here

This blog will serve as your one stop shop for learning the ins and outs of ACD/NMR Processor. My colleagues Joe DiMartino and Andy McLachlan, will be the main authors of this blog and will be regularly updating this space with tips and tricks, movies, insights, etc. Please feel free to leave a comment or a question and they will get back to you on the blog. Also, subscribe to the RSS feed with your feed reader, or subscribe for updates by email so you will instantly receive notice once this blog is updated.

To get you started, I highly encourage the following 3 docs to help you get started faster:

ACD/1D NMR Processor: Basic Training

ACD/2D NMR Processor: Basic Training

ACD/NMR Processor: Interactive FT

Over the years we had seen first-hand the evolution of walk up and open access NMR labs throughout academic institutions around the globe. During this time we observed the value that our software provides to these environments in academia and felt it was time to provide these tool for free to this community. By doing so we can ensure that all students and staff affiliated with an academic institution can benefit from free access to our software regardless of their financial situation.

Furthermore, many major organizations around the world have adopted ACD/Labs tools as their standard for NMR data handling, and we believe that exposing students to these tools before moving into the workforce will give them a head start.

ACD/NMR Processor has been one of the most popular offline desktop processing tools for 1D and 2D NMR data over the last decade. The software first made its name as a vendor-neutral processing and analysis platform that could truly integrate NMR spectra with chemical structures. Since then it has evolved into a mature package that includes a host of incredibly useful features to help students, chemists, and spectroscopists get the most out of their NMR data.

Download your free copy of NMR Processor Academic Edition.

Overlaying spectra using Transparent View

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How to display 1D spectra at the top and sides of a 2D spectrum

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How to show / hide buttons on the toolbar

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Modifying Integral Curves

1. Click the Integral button on the Operation toolbar. 

1. Make sure not to click Manual mode inside the Integral operational toolbar. Select any integral curve by clicking on it.

2. Zoom in to any peak for which the integral has been calculated.  Place the mouse pointer over the top or bottom side of the rectangular selector of the integral curve so that the arrows appear instead of the cursor and drag it vertically.  Note that all of the other integrals are resized with the selected one.  The blown-up portion of the peak around 3.8 ppm will look approximately like the following:

 

 

Tip To deselect the integral curve(s) click outside the rectangular selection.

 

3. Place the mouse pointer at the center of the rectangular selection of the integral curve and drag it vertically.  Note that you can only move the selected integral curve.  You can move every integral curve in a similar manner:

 

4. Place the mouse pointer over the left/right side of the rectangular selection that surrounds the integral curve so that the arrows appear instead of the cursor and drag it horizontally to expand or narrow the integration area:

 

 

Correcting the Baseline with Auto

This blog will focus on how to optimize baseline correct within ACD/NMR Processor.  

 

1. Click the Baseline Correction button on the Operation toolbar. 

2. This will cause a new Baseline Correction toolbar to appear:

 

3. Click the Baseline Correction Options button to display the Baseline Correction Options dialog box. 

 

 

We find the best result for baseline correcting is to use Spectrum Averaging and adjusting the box half width and noise factor value.

 

4. For the current example, we recommend that you choose the Spectrum Averaging method and set the Box Half Width to 15 and Noise Factor to 1.

5. Click the Auto Detect Baseline button.  The red line fits the spectrum baseline:

 

 

6. To view the resultant spectrum, click the Show Result button.

  

Overview on Phasing 2D NMR Data

Within the software their several differing ways to Phase: with the initial versions, manual phasing would have to be done, where you choose slices and you use your mouse to adjust the zero order (left click) and zero & first order (right click).

 

But two recent developments have been made, where this task is much easier. Firstly, the auto phasing works very well and with the introduction of Interactive FT (on the Operational toolbar) you can preview your phasing right away, either manually or automatically. If done manually, the user can select slices for the horizontal or vertical axis and if they select Instant Preview, they can observe the manual phase in real time.

 

A movie blog in the future will focus on what was discussed above.

Changing the “Protons Found” in the Attached Structure

This hidden feature where you want to change the “Protons Found” count for the structure screen shot below:

 

 

It can be done by going into the Analysis menu > Multiplets > Options > Automatic Algorithm tab:

 

 

I like to set this option to look for By Protons in Structure but other customers also set it By Integral Values.

 

Changing Spectra Views

The default view is full mode (). If you would like to see more of a stacked view, select tile mode (), you can now switch the view from horizontal tile mode to vertical by selecting the Switch Spectra Layout icon ().

 

Interactive FT

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Changing Default Directories

Within the software their several different ways of opening and importing a file but it may not save the directory that you previously ventured to. If you go to the Options menu > Default Directories, you can set all the paths: