An end to chasing structures that were never there
Research describes a rapid computational method for identifying incorrect molecular structures that have been mistakenly determined using misassigned NMR signals.
Ariel Sarotti, a scientist in Argentina, has developed a tool that combines calculated and experimental 13C NMR data to flag up incorrectly determined structures. NMR spectroscopy is a standard tool for elucidating the structure of organic molecules, but in the case of complex molecules, where many signals are present in a spectrum, structural determination becomes much more difficult and errors can result in the wrong structure being proposed.
Sarotti’s method uses trained artificial neuron networks to find patterns in both the calculated and experimental data to do the decision-making. A set of 200 molecules with known correct and incorrect NMR assignments was used to create and train the system. The subsequent testing phase correctly identified the incorrect structures of a set of 26 natural products.
Most read news
Original publication
Organizations
Other news from the department science

Get the analytics and lab tech industry in your inbox
By submitting this form you agree that LUMITOS AG will send you the newsletter(s) selected above by email. Your data will not be passed on to third parties. Your data will be stored and processed in accordance with our data protection regulations. LUMITOS may contact you by email for the purpose of advertising or market and opinion surveys. You can revoke your consent at any time without giving reasons to LUMITOS AG, Ernst-Augustin-Str. 2, 12489 Berlin, Germany or by e-mail at revoke@lumitos.com with effect for the future. In addition, each email contains a link to unsubscribe from the corresponding newsletter.
Most read news
More news from our other portals
See the theme worlds for related content
Topic World Spectroscopy
Investigation with spectroscopy gives us unique insights into the composition and structure of materials. From UV-Vis spectroscopy to infrared and Raman spectroscopy to fluorescence and atomic absorption spectroscopy, spectroscopy offers us a wide range of analytical techniques to precisely characterize substances. Immerse yourself in the fascinating world of spectroscopy!

Topic World Spectroscopy
Investigation with spectroscopy gives us unique insights into the composition and structure of materials. From UV-Vis spectroscopy to infrared and Raman spectroscopy to fluorescence and atomic absorption spectroscopy, spectroscopy offers us a wide range of analytical techniques to precisely characterize substances. Immerse yourself in the fascinating world of spectroscopy!