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ACD/Labs Blog

Ryan Sasaki
One of the really nice things that has been available in our software for many years has been the ability to characterize multiplet patterns and coupling constants and to quickly generate a multiplet report like this one: 1H NMR (400 MHz, DMSO-d6)  ppm 0.96 (t, J=7.30 Hz, 3 H) 1.27 (t, J=7.18 Hz, 6...

Ryan Sasaki
For several years many customers have shown me different ways in which they like to report the interpretation of an NMR dataset. While there have certainly been a variety of different approaches, the most common way I have across looks similar to this: You’ll also find a similar reporting style in journal articles such as...

Ryan Sasaki
As I mentioned in my last post, with the release of Version 12 out of the door, there are many new and exciting things to explore in our latest release outside of the NMR Workbook. For me, one of the things that I continue to be amazed about are how much the little things matter...

Ryan Sasaki
A few months back, I referenced Derek Lowe’s excellent blog, "In the Pipeline" Some of the most interesting entries for me are: Backtracking, Necessary, and UnnecessaryI Can Has Ugly Molecules? Oops. One of the take home messages for me, is when Derek says, "False Negatives and False Positives are waiting in your dataset, depend on...

Ryan Sasaki
I’ve been away for the better part of the last few months, haven’t been able to spend anytime blogging, and I apologize for those of you who have subscribed to the blog and anticipate hearing from me on a regular basis. During my travels I have had a lot of discussions about ACD/1D NMR Assistant...

Ryan Sasaki
Great post from Derek Lowe from In the Pipeline the other day talking about the dangers of not quality checking those fine-looking starting compounds for your project. Chemistry happens and yes, mistakes do too. In fact, it appears that Derek has been on a kick as of late referring to personal QC. I Can Has...

Ryan Sasaki
In my last post I provided my excuse for not blogging much as of late. In addition to that news, I have some other news to report. Over the past 5-6 weeks I have transitioned to a new role and I am now the NMR Product Marketing Manager for ACD/Labs. This role comes with many...

Ryan Sasaki
In fact, to borrow a phrase from a colleague, this might be the defacto article on Computer Assisted Structure Elucidation (CASE) for the next decade! This article written by Mikhail Elyashberg, Antony Williams, and Gary Martin spans across two issues of the review journal, Progress in Nuclear Magnetic Resonance Spectroscopy.  This article entitled, entitled, "Computer-Assisted...

Ryan Sasaki
I’ve blogged several times about the progress and applications of automated structure verification with the help of ACD/Labs software. There are really two main approaches right now: Combined verification which includes automatically verifying the correspondence between a proposed chemical structure and the 1D 1H and 2D HSQC spectra. I’ve blogged about the publications and applications...

Ryan Sasaki
As I am closely approaching my one year anniversary of this blog (how time flies!), Arvin’s post entitled, “How Do I Know if my Unknown Contains a Fluorine Atom”,  reminded me an X-nuclei related post from almost a year ago. In that post I highlighted a best practice document written by Gary Martin for acquiring...