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The Top 10 Best Kept Secrets in ACD/Labs NMR Software

To follow up with my post on the "Curse of Knowedge" I thought I would make an attempt to share some more things that we dangerously "assume" you know about, but in fact, you might not.

Here, in my opinion, are 5 of the best kept secrets in our NMR software. Features, products, and applications that you may not know about that you absolutely should.

5. The Chenomx Metabolite Database for ACD/Labs. Back in late 2005 we partnered with Chenomx to provide users of our NMR Manager product to access and search the Chenomx library containing 800 MHz 1H NMR spectra of 265 of the most common metabolites found in urine and blood. This add-on provides a niche application to those metabolomics users out there who have adopted ACD/Labs processing tools. By the way, check out the Chenomx Blog.

4. The ACD/HNMR, CNMR, PNMR, NNMR, and FNMR DBs. Most people are aware of our our prediction software for all of these nuclei. What some people don’t know is that the databases of chemical structures and assigned experimental values that we have compiled and quality checked over the years for NMR prediction are also available separately. With these tools a user can search chemical shifts, structures, substructures, etc. The database records include information such as chemical structures, chemical shifts, coupling constants, experimental parameters, and conditions, original references and more. With these tools you have a huge amount of experimental NMR data at your fingertips.

3. The Calculation Protocol. I am amazed by how many times I show users this for the first time. Following a prediction, users can view which chemical structure’s experimental values were taken under consideration to generate a predicted chemical shift. Many users find this feature useful in helping them judge whether or not a predicted value can be trusted:


To access this protocol simply right-click on the atom that you wish to see more information about. More information can be found in this document:

2. Multiplet Report . I’ve mentioned this a few times before on here but it bears repeating. You can use J-Coupler to either automatically or manually characterize multiplets in ACD/1D NMR Processor. While the time savings of automatically measuring coupling constants
was termed as "useful" (you can put away those rulers now), this wasn’t
the "killer" application.

Surprisingly it was the simple creation of a multiplet report in journal format. One like this:
1H NMR (400 MHz, DMSO-d6) d ppm 2.34 (dd, J=15.97,
8.06 Hz, 1 H) 2.64 (dd, J=16.05, 5.35 Hz, 1 H) 3.81 (tt, J=7.71,
5.33 Hz, 1 H) 4.47 (d, J=7.47 Hz, 1 H) 4.87 (d, J=5.13 Hz, 1 H)
5.68 (d, J=2.20 Hz, 1 H) 5.88 (d, J=2.34 Hz, 1 H) 6.58 (dd, J=8.13,
1.98 Hz, 1 H) 6.68 (d, J=8.06 Hz, 1 H) 6.71 (d, J=1.91 Hz, 1 H)
8.82 (s, 1 H) 8.87 (s, 1 H) 8.94 (s, 1 H) 9.18 (s, 1 H)

Apparently this is one of the most tedious things a chemist has to
perform when writing a patent or publication. Typing, formatting,
editing, etc. The fact that they can do it with one mouse click, is
apparently, "invaluable."

Recently one of our application scientists went on-site at a pharma company that has ACD/1D NMR Processor for all of their chemists. When he showed them this feature he got a heavy round of applause!

Once you have characterized your multiplets, simply click on the "Report" button in the J-Coupler box to create the formatted report. It can then be easily copy and pasted into another application.

Download or view the movie on how to use J-Coupler and create a formatted report.

1. Structure and Substructure Searchable Reports. My hope is that most of you know that all of ACD/Labs software products also come with a copy of ACD/ChemSketch. Of course as a stand-alone product, it’s a really nice chemical structure drawing package. However, when combined with ACD/1D or 2D NMR Processor or Manager, it becomes a very nice reporting tool. Perhaps the best part is that once you create these reports you can easily retrieve these documents from your hard drive by searching by structures, substructures, or similar structures. In ACD/ChemSketch, go to the Tools menu and select, "Search for Structure…" From here you can select the directory you want to search and hit "Search"


Then by double-clicking on your result, you will launch the report:


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