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ACD/Labs Blog

ACDLabs
Computer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches...

Sherry Myles
An article describing structure elucidation methods using NMR achieves status as one of the top 10 most accessed articles in the Journal of Cheminformatics Toronto, Canada (November 3, 2009)—An article entitled ‘Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist’s dream’ written by scientists at Advanced Chemistry Development, Inc., (ACD/Labs), The Russian Academy of Sciences, and...

Arvin Moser
In the blog series entitled Distinguishing Impurities, several types of NMR experiments were outlined to offer some insight into what to be on the look out for. Although there is no set guideline in this process, the best advice I may offer is to keep track of all the solvents, be aware of the possibility...

ACDLabs
The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation...

Sherry Myles
In the search for novel antibacterials, Sequoia Science acquires spectral processing and databasing software that leverages previous research to speed up the discovery process. St. Louis, MO (August 12, 2008)— Sequoia Sciences, Inc., recently purchased and implemented powerful software from ACD/Labs that will allow them to more easily elucidate chemical structures as well as to...

ACDLabs
The involvement of several scientists in the development of Computer-Aided Structure Elucidation (CASE) methods has resulted into the development of a series of expert systems based on 2D NMR data utilization. R. Dunkel has also developed a series of software algorithms and applications that claim to elucidate chemical structures on the spectrometer. Dunkel, in collaboration...

ACDLabs
The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien’s CNMR Neural Network Predictor using the...