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Influential cancer research organization selects ACD/Labs to unify analytical data processing and chemical characterization Toronto, CANADA (July 22, 2015)— ACD/Labs, a Toronto-based chemistry software company, announced today that the Institute of Cancer Research (ICR) has installed ACD/Spectrus Processor in its research programs to simplify processing and analysis of chromatography, mass spectrometry, and NMR data. At...

Spiroketals organize small molecule structures into well-defined, three-dimensional configurations that make them good ligands of proteins. We recently discovered a tandem cycloisomerization-dimerization reaction of alkynyl hemiketals that delivered polycyclic, enol-ether-containing spiroketals. Here we describe rearrangements of those compounds, triggered by epoxidation of their enol ethers that completely remodel their structures, essentially turning them “inside out”....

Melanodiol 4”-O-protocatechuate (1) and melanodiol (2) represent novel flavonoid derivatives isolated from a botanical dietary supplement ingredient, dried black chokeberry (Aronia melanocarpa) fruit juice. These noncrystalline compounds possess an unprecedented fused pentacyclic core with two contiguous hemiketals. Due to having significant hydrogen deficiency indices, their structures were determined using computer-assisted structure elucidation software. The in...

Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks...

Streamlining Analytical Data Interpretations at the University of Angers Angers, France (May 19, 2015)—The Plant & Environmental research division at the University of Angers houses a wide group of research teams working at the cutting edge of their respective fields. Recently the Naturally Occurring Substances and Structural Analogues (SONAS) group added ACD/NMR Workbook Suite, ACD/MS...

Performance of several library search algorithms (against EI mass spectral databases) implemented in commercial software products (ACD/SpecDB, ChemStation, GC/MS Solution, and MS Search) was estimated. Test set contained 1000 mass spectra, which were randomly selected from NIST’08 (RepLib) mass spectral database. It was shown that composite (also known as identity) algorithm implemented in ms search...

Building an Analytical Knowledge Management System at the Faculty of Pharmacy of the University of Strasbourg Strasbourg, France (March 18, 2015)—At the Faculty of Pharmacy of the University of Strasbourg houses (France) a diverse group of research teams work at the interface between chemistry and biology. Recently the “Plateforme d’Analyse Chimique de Strasbourg Illkirch” (PACSI)...

Building a multi-technique polymer database at the University of Lille Nord de France Lille, France, January 12, 2015—In France, the Materials and Transformations Unit (“Unité Matériaux Et Transformations”, UMET) of the University of Lille Nord de France houses a diverse group of materials science laboratories. Recently the Polymer Systems Engineering group added ACD/ChemAnalytical Workbook and...

From its modest beginnings in the 1950s, nuclear magnetic resonance (NMR) spectroscopy has become the premier analytical tool for the determination of structure of organic natural products. Structural elucidation efforts were originally limited to proton NMR and typically required both relatively large quantities of material and considerable time. However, modern NMR spectrometers, with an array...