I have been with ACD/Labs since October, 2003. As I approach my 4 year anniversary with the company, I thought I would take the time to share what I believe are some of the best features we have implemented in our existing NMR software products since I’ve been on board. In no particular order, here are my top 8 (please note the version number at the end of each point. If you aren’t on version 10, there’s a chance you might not have access to a really cool and useful feature!)
- I’ve mentioned this one before but it bears repeating, simply because I believe it is the best development we have done in many years. NMR Processing has never been easier with the introduction of Shortcut Mode. If you haven’t used it and want to learn more here are a couple of resources: Download the Movie and/or read the Application note. (available since Version 10)
- Transfer of assignments between spectra. This is a cool one that you might not know about. For example, let’s say that you have processed and fully assigned a 1H or 13C NMR spectrum. If you later collect a 2D NMR experiment, it is possible to transfer the assignments from your 1D spectrum to the 2D spectrum you select (please note that the reverse is also possible). This option will extract information from the assignment region from the 1D spectrum and transfer it to the same domain in the 2D spectrum. You can choose whether or not to duplicate the assignments to the second dimension or overwrite any existing assignments. It is also possible to transfer assignments between two different 2D NMR experiments. This feature can save a tremendous amount of time for those of you out there who run a lot of experiments and do a lot of structure elucidations. Here’s a few slides I snagged from a presentation that illustrate the feature: Download AssignmentTransfer.ppt (available since Version 8)
- The Structure Exchange Tool. This feature has gotten a couple of Woo-Hoos! from the crowds at our user meetings and seminars over the last year. This feature provides the user with the ability to edit an existing (and assigned) chemical structure and retain most of the relevant assignments. In previous versions, if a user had created assignments on a partial structure or an incorrect structure, they were frustrated to realize that once they changed their structure, all of their assignments were wiped out! No longer is this case thanks to the Structure Exchange Tool. Here’s a few resources if you are interested in learning more: Application Note and/or Demo Movie. (available since Version 10)
- A new algorithm for automated phase correction. This new algorithm is getting rave reviews for our customer base already. As many will relate, phasing of some 2D NMR datasets (especially of the phase-sensitive variety) can be a painful exercise. Our new algorithm is performing well and can significantly reduce the amount of time spend on the manual phasing of 2D NMR spectra. (available since Version 10)
- Solvent-specific NMR prediction. This was an important one for many users over the years for obvious reasons. It is now possible to simulate an NMR spectrum in deuterated acetone, chloroform, benzene, DMSO, methanol, pyridine, tetracholoromethane, and water.(available since Version 8)
- Support of Indirect Covariance. I think this is very neat technology. More about this (along with some technical notes on how to do it) here. (available since Version 9)
- Using NOESY and ROESY data to solve the relative stereochemistry of chemical structures in automated structure elucidation. We presented a poster on this at the ENC back in 2005. A publication was also written on this topic. Here’s the abstract and reference. (available since Version 8)
- For the metabolomics people out there, I’d be remiss not to mention intelligent bucketing. It’s a sophisticated algorithm that intelligently divides a spectrum into statistically relevant regions. Here’s a technical note on how to perform intelligent bucketing in ACD/1D NMR Processor. (available since Version 8)
I could go on even longer, but I will leave it at 8. I am sure some colleagues, customers, users, etc. will disagree and point out that I left a couple of really cool features off as well. Feel free to add your faves in the comments section.
While new features are very cool and exciting, I would also emphasize that these features only represent a fraction of the hours put in by our development teams to improve the software. Some of the most incredible work that has been done has not involved new features, but the optimization and improvement of existing ones. Chemical shift prediction accuracy improves with every version, algorithms for phasing, baseline correction, multiplet analysis, and verification are constantly being tweaked and tested to name but a few. I look forward to sharing with you in the near future, some of the new features and improvements that will be available in version 11 in the fall. Stay Tuned!