Ryan's Blog on NMR Software

ACD/1D NMR Assistant Part 1-Processing

So here is my first attempt at showing you some of the features available in ACD/1D NMR Assistant.

The first video will highlight how easy it is to process an NMR spectrum in 1D NMR Assistant.

Make sure to check back early next week and I will post another video showing how the software can help you assign your data.

Enjoy!

If you can't get the above video to work, or if you want a bigger version , click here to watch the demonstration.

A note to people who receive this post via email or RSS feed. If you would like to watch the video, you may need to come to the blog to check it out if you can't see it in your reader:

New Product Time! Introducing ACD/1D NMR Assistant

I apologize for not posting much lately, but things have been pretty busy in the ACD/Labs NMR world.

I have alluded to this moment in some previous posts for awhile now and I am now happy to unveil a new NMR product to be offered by ACD/Labs.

ACD/1D NMR Assistant.

So first and foremost, what is it?

I have talked a lot about how synthetic chemists currently use ACD/Labs software and blogged about the benefits and key features in the software.

The bottom line for us, was that while we have been successful in selling
ACD/1D and 2D NMR Processor to chemists and students in industry and academic institutions, we believe that there was still quite a bit of work to be done to design a tool for the chemist.

The truth is, ACD/1D NMR Processor has been around for quite some time. From the very beginning, we were developing a product with the NMR Spectroscopist in mind. Naturally, during the evolution of this product many sophisticated and advanced features have been added and as a result the software can sometimes be viewed as bloated, and overly complex for a novice or non-expert user.

In recent years we have worked hard on continuing to add advanced features but to also try and simplify things. At the end of the day, we made the decision to go in a different direction and create a separate product. This way we can continue to develop ACD/1D NMR Processor with the Spectroscopist in mind, and build ACD/1D NMR Assistant with the synthetic chemist in mind.

So as a result, we developed ACD/1D NMR Assistant and it is now finished and available.

How is ACD/1D NMR Assistant different than ACD/1D NMR Processor?

1. Ease of Use- ACD/1D NMR Assistant includes all of the features available in ACD/1D NMR Processor, we have just de-emphasized some of those features in the software in an effort to greatly simplify the toolbars and interface. I believe that we reduced the learning curve significantly. One example is that upon file import an FID will automatically get FT'ed, phase corrected, and baseline corrected. In addition, the software will look for solvent and water signal automatically and darken them out. Because it includes Shortcut Mode from NMR Processor, users can peak pick, integrate, and characterize multiplets with one simple click and drag over each multiplet.
2. Assignment Assistance- The big improvement added to ACD/1D NMR Assistant is that the software can now provide the user with feedback on potential assignments. When a structure is proposed users can hover over a multiplet of interest and the software will provide real-time feedback as to what the best assignments are. It does so by highlighting atoms in a structure with a green, yellow, and red color scheme.
3. Structure Verification- Whether a user simply wants to check their own assignments, or ask the software to provide feedback on the consistency between a proposed structure and an experimental spectrum, the software provides this capability via one simple button click. If the software deems a spectrum-structure pair as inconsistent, it provides direct feedback on which part (or parts) of the spectra should be looked at closer and what the specific problem is.
   

The ultimate motivation behind this product was the simple idea that, "an NMR spectrum is a means to an end"

While there are several software packages that can process NMR data and print out spectra for evaluation, there is nothing available that really helps users evaluate and interpret an NMR spectrum  and it's relationship with a chemical structure.

That is until now, IMHO.

I think the development of ACD/1D NMR Assistant changes all that.

One more thing...

This product wasn't just built by a few software-oriented people within ACD/Labs. We have been speaking with current customers and chemists for years on how we can improve our offering. I personally have spent a very considerable portion of the last 2 years speaking with chemists, students, and spectroscopists who support chemists, discussing what was lacking in our current offerings and how we can improve our software for these users. Further, I spoke with people who have never used ACD/Labs software and discussed their desires and expectations for an NMR package that would suit their needs.

Finally, after the first stage of new development we sent the software to groups of chemists in 5 different pharmaceutical organizations in the US and had them evaluate the software. These groups ranged from chemists who currently used our 1D NMR Processor, to chemists who had never used it. In doing this we hoped we would be able to appropriately gauge the acceptance and learning curve of the new software. This wasn't beta testing...this was MARKET testing. We are very grateful to these chemists who provided valuable feedback that was implemented in the final version of the software. They were able to point out some very obvious things that our software-focused minds simply overlooked for years.

Following these evaluations, we took the feedback we received and performed another round of development + evaluation to optimize our offering.

And through those exercises, we reach today. A finished product in hand that I am very excited about.

Over the next few weeks, I will be highlighting different features and workflows in the software to educate you on how it works and what it does.

For those of you who want a sneak peek right now, go over to the ACD/Labs website and view the movie that shows the software in action. If you like what you see, just fill out the form at the bottom of the page and you can get a free evaluation copy to try yourself.

Click here to go to the 1D NMR Assistant page.

I hope you like it!

How to Deploy NMR Software and Train Chemists- A Customer's View

A general theme on this blog over the last couple of weeks has involved sharing presentations that our customers have given on their applications with ACD/Labs NMR software (here, here, and here).

Here's another one for you. Unfortunately, I was not at the Research Triangle Park (RTP) User's Meeting this year so I didn't experience these presentations first hand, but I think there is some really interesting stuff in here so I will share:

Darryl Leblanc, from a contract research organization called SCYNEXIS, Inc. shared his experiences using NMR Processor in an open access environment over the years. Here's a link to the abstract, and a presentation download:

http://www.acdlabs.com/publish/publ07/rtp07_nmr_processor.html

Deploying Software:

Darryl talks a little bit about how SCYNEXIS has deployed NMR Processor in way that provides all 70 chemists with desktop access to the software without purchasing 70 copies. He mentions that a ratio of 1:4 seems to be the right balance for his group when considering cost and access. Check out his recommendations in slides 10 and 11 in his presentation.

Training Chemists:

Darryl also provides some excellent advice on how to train chemists with the software. He mentions not to go overboard with details in the orientation session, only discuss the ideas and possibilities. I think this is an excellent approach. There are a lot of features in the software, and going through each one-by-one with a chemist will take longer than a day, and they probably won't retain much useful information at the end of the session. 

Following that initial orientation he encourages spectroscopists to push the envelope and to hold occasional specialized training sessions down the road. Once again, I agree with Darryl. This is actually a fairly common practice in the industry to hold these specialized sessions. Pizza or free lunch usually helps in regards to attendance ;) The point is, you are not going to win over every chemist with that initial orientation session. I think these specialized sessions are very important, and I think for the most part, you will find something that will make each chemist's job a little easier. Sometimes it's the simplest thing.

The point is that there are many chemists with varying interest, needs, and desires around NMR software. Some will want it only to view their spectra on screen and zoom in and zoom out. Others will want to get really specific and use 60% of the features in there. I really don't think there is a foolproof way to train such a broad audience in a 2 hour introductory session.

Darryl then concludes his presentation by talking about the usefulness of macros and reporting templates to reduce the amount of time chemists spend on NMR data workup. Certainly worth checking out.

In the end, an excellent presentation from Darryl and a must read if you are interested in deploying NMR software out to your chemists (or if you already have and are hoping to get more out of it).

I'll end this post with a quote from Darryl's conclusion:

"Using ACD NMR Processor allows SCYNEXIS chemists to spend more time running reactions"

That's the goal isn't it?

Thanks Darryl.