Skip To Content

Resources

Sherry Myles
New informatics platform delivers efficient, comprehensive metabolite identification and characterization; reduces the bottleneck of LC/MS data analysis; and facilitates knowledge sharing. ASMS 2016, San Antonio, Texas (June 6, 2016)—ACD/Labs, a leading informatics company, today announced the launch of MetaSense, an automated metabolite identification platform. This new product combines the industry’s most-comprehensive metabolic transformation prediction with...

Joel Michalski
The successful elucidation of an unknown compound’s molecular structure often requires an analyst with profound knowledge and experience of advanced spectroscopic techniques, such as Nuclear Magnetic Resonance (NMR) spectroscopy and mass spec-trometry. The implementation of Computer-Assisted Structure Elucidation (CASE) software in solving for unknown structures, such as isolated natural products and/or reaction impurities, can serve...

Sherry Myles
Improved functionality within ACD/ChemAnalytical Workbook and the ACD/Spectrus Platform streamlines chemical mixture analysis. PITTCON 2016, Atlanta, GA (March 7, 2016)—ACD/Labs, a leading cheminformatics company, today announced it will introduce a set of new mixture analysis capabilities to its ACD/ChemAnalytical Workbook and ACD/Spectrus Platform. For more than a decade ACD/Labs’ software solutions have been used for...

Joel Michalski
Dereplication refers to the process of screening active compounds early in the development process to recognize and eliminate those compounds that have been studied in the past, thereby proactively decreasing the number of structures that will need to be fully elucidated and minimizing the amount of time spent on testing.

Joel Michalski
As part of the drug discovery and development process, it is important to understand the human metabolism of a candidate drug prior to clinical studies. Pre-clinical in vitro and in vivo experiments across species are conducted to build knowledge concerning human circulating metabolites in preparation for clinical studies and therefore, the quality of these experiments...

Joel Michalski
The specific application described here is a targeted approach in which 1H NMR spectroscopy is employed for quantification. Due to sample complexity such as overlapping peaks, the quantification of a large amount of data remains very time consuming. However, we have developed a semi-automated process using the peak-fitting, macro, and scripting capabilities of NMR Workbook...

Joel Michalski
The elucidation of unknown structures, especially those with novel moieties found in natural products, often results in initially incorrect published structures, which then require either exhaustive spectroscopic analysis, full chemical synthesis or both to prove the correct structure. In many cases, the initial incorrect structure and subsequent analytical work could be avoided using computer-assisted structure...

Sherry Myles
Software solution provides deeper understanding of new chemicals and their impact on the environment Toronto, CANADA (January 12, 2016)—ACD/Labs, a Toronto-based chemistry software company, today announced that for the past three years professor Raphael Terreux of the University of Lyon has relied on the ACD/Percepta Platform for a collaborative research project investigating new, environmentally friendly...