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ACD/Labs Blog

This article details the revision of nine previously reported structures of natural products that have been reassigned based on chemical intuition, synthesis, CASE (using Structure Elucidator), and DU8+ spectrum prediction. The supplementary information (also attached) details the computer-assisted structure elucidation and other computations involved in the reassignments.

Présenté au Symposium ACD/Labs Paris 2022 Découvrir comment les logiciels d’ACD/Labs sont utilisés dans des laboratoires de R&D comme le vôtre pour numériser et gérer efficacement les données analytiques, et accroître l’efficacité. Découvrez des solutions qui apportent des avantages réels aux scientifiques de diverses industries : Pharmaceutique, Chimique, AgroSciences, et diverses activités: R&D, laboratoire d’analyse,...

What is this chemical? This is a problem for scientists since the discovery of the elements. For the modern chemist, software tools can help solve this problem. Computer assisted structure elucidation (CASE) is one of the most powerful and versatile tools available when determining chemical structures. Join Charis and Jesse as they discuss the past,...

Toronto, CANADA (Mar. 18, 2022)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced that Pharmaron Inc. has chosen to equip their scientists with ACD/Labs’ industry leading NMR processing and interpretation software. Among the applications adopted by Pharmaron is ACD/Structure Elucidator Suite, bringing computer assisted structure elucidation into their analytical...

Our first Virtual Symposium dedicated to the academic community featured presentations from invited speakers who will discuss how they use ACD/Labs software to: Support research efforts with vendor-agnostic analytical data processing and property predictions Provide hands-on learning and remote teaching with simulation tools Watch Ronald Soong’s presentation on De Novo Structure Determination Using CASE With...

In the second webinar of our series, we will advance to unknown structure elucidation using computer assisted structure elucidation (CASE). CASE systems have significantly contributed to de novo structural elucidation of thousands of natural and synthesized compounds. Here, we will demonstrate how by using a molecular formula, CASE can find the chemical structure that best...