Accuracy of latest version has been improved by up to 45%, maintaining a leading position among the NMR predictive software packages compared
Advanced Chemistry Development (ACD/Labs) has released the results of a comprehensive study of its NMR prediction software, conducted using a broad test dataset consisting of more than 120,000 1H and 13C NMR chemical shifts extracted from recently published structures and chemical shift assignments.
The study showed that the prediction accuracy of ACD/Labs's latest version 8.0 Predictors has been improved by 45% for the 13C, and 40% for the 1H NMR chemical shifts, maintaining the leading position among the NMR predictive software packages compared. Antony Williams, vice president and chief science officer at ACD/Labs, states, "ACD/Labs delivered its first NMR prediction application to market almost a decade ago. "Annually we release a new version of software which includes fresh data culled from the literature introducing new structural diversity into the training sets for the prediction algorithms.
"These databases are compiled in-house according to stringent quality filters rather than assembled from a multitude of other vendors with disparate approaches.
"Using the largest, highest quality datasets available as a foundation, our NMR prediction algorithms have been optimised to produce significant enhancement in performance.
"I firmly believe that our present algorithms would outperform any others in the marketplace today, especially for a large and diverse data set which should be the only true test of capability".
ACD/Labs NMR Predictors, which are easy to use and well-integrated within ACD/Labs's NMR processing software, allow scientists to evaluate the structure-spectrum correspondence in a matter of seconds with the highest degree of confidence.
The Predictors also offer tautomer and solvent-specific prediction, and can be trained with the user's own compounds.
ACD/Labs also offers NMR prediction modules for 15N, 19F, and 31P.
