Five tactics for upgrading your reporting process
Reporting is an unglamorous but necessary part of pharmaceutical and chemical research and manufacturing. Jesse Harris gives five key tactics for upgrading your reporting process.
Analysis of Contaminated Environments by Diffusion Ordered Spectroscopy (DOSY) and NMR Workbook Suite
This application note discusses the importance of groundwater and the use of NMR spectroscopy in providing a unique analytical approach to present an unbiased understanding of the nature and extent of organic compounds present at contaminated sites undergoing assessment and monitoring activities.
Removing User Bias from Structure Verification
This application note highlights how Unbiased Structure Verification (UBV) in ACD/NMR Workbook combines advanced structure generators with the finest ranking systems to select the ‘best structure’ corresponding to an NMR dataset.
Searching Libraries of Known Structures for Dereplication: Benefits and Requirements
Here the authors discuss how searching libraries of predicted 13C NMR spectra is a highly efficient dereplication method that gives the result in seconds when the search parameters are sufficiently optimized.
Automating processes using macros in ACD/Spectrus software
This presentation illustrates how NOVA chemical uses ACD/Labs Spectrus macros to strengthen and accelerate their impurities workflow in the synthesis and recycling of polyethylene products.
Working on the Unwanted. NMR support for impurity and contamination investigations at AZ Macclesfield
This presentation uses the examples of a contaminated freeze dryer, impure starting materials, and a hydrolyzing dendrimer to show how NMR can analyze impurities at all stages of the pharmaceutical workflow.
The Basics of Interpreting a Proton (1H) NMR Spectrum
1H NMR is the go-to technique to help identify or confirm the structure of organic compounds. A solution-state proton spectrum is relatively fast to acquire and a lot of information about the structure of a compound can be deduced from it. With centuries of combined experience in NMR data interpretation, we thought we’d share the basics of analyzing solution-phase 1H NMR spectra in this blog.
Appraisal of breast cancer drugs and their precursors by Signal Amplification By Reversible Exchange
The purpose of this study was to develop the application method of Signal Amplification By Reversible Exchange (SABRE) hyperpolarization to a pharmaceutically approved drug Letrozole.
Prediction of NMR shifts: a review
Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling constants, is often a crucial step for unambiguous structure assignment. Data-driven (sometimes called empirical) methods leverage databases of known parameter values to estimate parameters for unknown or novel molecules. This is in contrast to popular ab initio techniques that use detailed quantum computational chemistry...
ACD/Labs Releases the First Commercial Browser-Based NMR Processing Application
Toronto, CANADA (Nov. 1, 2021)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced the much-anticipated release of the first commercial browser-based NMR processing software, Spectrus JS. Announced in March 2021, Spectrus JS brings NMR processing tools users know and love from the desktop to the browser. Users can securely process...