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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...

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...

Joel Michalski
Seven’s commitment to quality products and services created a need for a quality assurance system that encompassed all aspects of the manufacturing process. This application note highlights ACD/Labs’ development of a fully automated quality assurance system which interacts with Seven’s existing ERP system to log and track samples, assess quality, and generate reports.

Joel Michalski
Predict chemical shifts, coupling constants, and NMR spectra quickly and effortlessly. Directly compare predictions to experimental spectra for more efficient structure verification, and train the database to personalize the chemical space used for predictions.

Joel Michalski
In collaboration with Sequoia Sciences Inc., we developed a strategy for the dereplication of a complete or a partial structure using 1H NMR, 1H–13C HSQC and 1H–1H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. The work was based on 18...