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ACD/Labs NMR Predictors Over the Years, at ENC 2017

When I was finishing up my PhD back in 1996, I attended the EENC (European Experimental NMR Conference) in Paris, where I first heard about ACD/Labs software. We were handed demo CDs of ACD/NMR Predictors and what is now known as ACD/Name. I brought these CDs home and installed the software on the best computer in our lab, an Intel 80486 at 66MHz with 32 MB of RAM and 100 MB hard disk running Windows 95. When I tried out the software, I was astonished to see that NMR spectra were predicted accurately in only a few seconds. As every PhD student who felt they had made an important discovery, I felt I had to show the software to my peers and some faculty. I got very mixed reactions back then. The students loved that they could assign their spectra so much faster, but the faculty were skeptical. I distinctly remember someone saying that such prediction software would eliminate the need to run lab experiments, which would be replaced with “paper chemistry”. The organic chemistry researchers were even more cynical because they believed that ACD/Name would enable students to avoid learning nomenclature rules. Overall, the faculty were concerned that ACD/NMR Predictors and ACD/Name put their jobs at risk.

Fast-forward 21 years later, and I find myself a part of the ACD/Labs team that makes all these wonderful things possible. The software has evolved, along with computer technologies, with the addition of more nuclei, 2D spectra, and an ever growing library. The faculty fears aforementioned did not come true, even though our software and applications have grown and improved tremendously. People are still needed to run NMR spectra, and students are still learning organic chemistry nomenclature. Experimental chemistry with tubes and flasks is here to stay, and is in fact improved by the support of “paper chemistry”.

Database Advancement Over the Years

Number of Chemical Shifts Number of Structures in DatabaseACD/NMR Predictors remain the golden standard for prediction of NMR spectra, something that is recognized by everybody in the field. At a recent FGMR meeting in Dusseldorf, Germany, I saw a poster by Dr. Burkhard Kirste, who had compared the accuracy of his 13C NMR chemical shift DFT calculations for natural products with the accuracy found using other commercial software. Interestingly, he had not used ACD/Labs software, so I invited him to our booth to check the predictions. Dr. Kirste said that Fenchone was the most difficult molecule out of the 25+ that he ran calculations for, and so this was the molecule he wanted to try with ACD/NMR Predictors. He was astonished to see that the average RMS error using our software was almost half that of his best presented calculations.

RMS Error Assessment

RMS Fenchone RMS AflatoxinACD/Labs will be at ENC at Asilomar, Pacific Grove, this week, and we hope you will drop by to say hi and see all that ACD/NMR Predictors have to offer together with our other products. Find us in the Acacia Suite every evening. We look forward to seeing you there!

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