August 14, 2007
by Ryan Sasaki, NMR Product Manager, ACD/Labs
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.
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.
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.
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:
Feel free to add your own comments on this entry.
Why do you say that the “Multiplet Report” is a killer application? It seems to me that other NMR softwares have it as well. And even if they haven’t, it doesn’t take long to write such a routine, even for a non-programmer like me.
Nowhere in my post had I claimed the multiplet report to be a UNIQUE application. So why are you arguing that other NMR softwares have it as well? I never suggested that it was unique.
As far as the complexity of the programming, sure, perhaps it is simple.
I am using the terminology that has been used by several users who have communicated to me that the multiplet report was a “killer application” for their chemists.
On Wikipedia for example, it defines a killer application as:
A killer application (commonly shortened to killer app), in the jargon of computer programmers and video gamers, has come to mean any program, particularly a minor one, that is ingeniously coded or unexpectedly useful.
While the creation of a multiplet report might not be ingeniously coded…it IS unexpectedly useful. When we put it in the software years and year ago, we had no idea that it would be SO popular and useful for chemists. Turns out it was, unexpectedly.
Thanks for your comments
I would like to add what I think is another lesser known feature of ACD/Labs NMR software.
ACD/NMR Processor can display a predicted and experimental NMR spectrum side-by-side. This is a great way to quckly assess an experimental dataset.
Hi, is there a way to change the chemical shift reporting order (ascending to descending or vice versa) in ChemSketch 12.01.
It is possible to do this with a User Defined Multiplet Report. In the Multiplet Report dialogue box, click Options and under the Report Type heading, select User Defined. Then, in the same Multiplet Report Options dialogue box, you can select either Ascending or Descending under the Order of Multiplets heading.