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ACD/Labs Blog

Joel Michalski
NMR spectroscopy is a powerful tool for structural analysis of solids, especially if it is complemented by computations of NMR observables, such as chemical shifts and quadrupole coupling constants. In paramagnetic solids, chemical shifts can be greatly affected by hyperfine couplings among the unpaired electrons and atomic nuclei. In this study 13C MAS NMR spectra of...

Sherry Myles
The role and importance of the identification of natural products are discussed in the perspective of the study of secondary metabolites. The rapid identification of already reported compounds, or structural dereplication, is recognized as a key element in natural product chemistry. The biological taxonomy of metabolite producing organisms, the knowledge of metabolite molecular structures, and...

Joel Michalski
Hypervalent (HV) iodine(III) compounds with fluorine-containing ligands reacted, in the presence of iodine or copper salts, with the double bonds in cis-1,4-polyisoprene (polyIP) to afford fluorine-containing polymers. This article describes the use of NMR Predictors to predict the chemical shifts of low molecular weight analogs of modified polyIP.

Joel Michalski
Rejoignez-nous pour ce webinaire de 40 minutes pour découvrir comment notre logiciel de prédiction RMN standard pour l’industrie peut accroître votre confiance et votre efficacité dans votre flux de travail analytique.

Joel Michalski
Software zum Vorhersagen von NMR-Spektren ist von essenzieller Bedeutung für viele Arbeitsabläufe in der chemischen und pharmazeutischen Analytik. Routine-Analysen, welche auf genau vorhergesagten NMR-Spektren beruhen, wie Strukturverifizierung und Strukturaufklärung, können durch zweifelhafte Vorhersagen von NMR-Spektren beeinträchtigt sein. Die Algorithmen von ACD/Labs zur Vorhersage von NMR-Spektren werden daher seit 25 Jahren kontinuierlich weiterentwickelt und verbessert um...

Jessica Litman
What do you think of when you hear the word predict? Before I started grad school, I probably would have answered that question with crystal balls and fortune tellers. In reality, scientific predictions are calculations based on empirical evidence - not gut feelings. When used appropriately, they play an integral role in expediting academic and industrial workflows, reducing instrument time, and ultimately, saving money.

Joel Michalski
View this webinar to learn more about how ACD/Labs tools for NMR spectrum prediction and spectral screening, combined with open NMR spectral/structural resources (PubChem, ChemSpider), can ensure effective and efficient dereplication analyses.

Sanji Bhal
Studying chemistry can open up many career paths since it can be applied in a variety of fields. In fact, an understanding of chemistry helps provide answers to almost every question about the world and helps makes us more informed consumers. To support students pursuing a career in chemistry, ACD/Labs recently collaborated with Pearson to help undergraduate students learn about the relationship between spectroscopic data and chemical structures.

Sherry Myles
The NuBBE database (NuBBEDB) has been expanded to include predicted NMR data from ACD/Labs in support of research for the development of new drugs from natural products, and sustainability of Brazilian biodiversity. Toronto, CANADA (August 14, 2017)— ACD/Labs, an informatics company that develops and commercializes solutions in support of chemical and pharmaceutical R&D, is delighted...