Implementation of Interactive Learning Media on Chemical Materials
This article highlights the use of ACD/ChemSketch to assist in teaching chemistry concepts to high school, undergraduate, and graduate chemistry students.
Introducing a New Technique to Enable Chromatographic Separation Using Computer-assisted Modelling
Imad Haidar Ahmad and colleagues at Merck present multifactorial peak crossover (MPC)—a new technique to quickly isolate peaks of interest. Using computer-assisted chromatographic modelling, the separation landscape is mapped and conditions that change peak-elution orders are found. Peaks of interest can be quickly shifted to convenient areas of the chromatogram, dramatically reducing the time spent...
CASE: Current and Future Perspectives
The first efforts for the development of methods for Computer-Assisted Structure Elucidation (CASE) were published more than 50 years ago. CASE expert systems based on one-dimensional (1D) and two-dimensional (2D) Nuclear Magnetic Resonance (NMR) data have matured considerably by now. The structures of a great number of complex natural products have been elucidated and/or revised using...
Trends and Developments in Data Handling
Graham McGibbon (Director of Strategic Partnerships, ACD/Labs) participated in a panel discussion on chromatographic data handling.
Efficient Management of Extractable & Leachable Data in Process Development
E&L contains large amount of analytical datasets and chemical information of all impurities associated to each study. Luminata’s ability to be configurable allows it to handle each step within the extractable and leachable process, to store all meta data for each compound found in the study with its corresponding data.
Research on the Mechanism of Qushi Huayu Decoction in the Intervention of Nonalcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking Technology
To use network pharmacology and molecular docking technology in predicting the main active ingredients and targets of Qushi Huayu Decoction treatment in Nonalcoholic Fatty Liver Disease and explore the potential mechanisms of its multi-component-multi-target-multi-pathway. Materials and Methods. The main chemical components of QHD were searched using traditional Chinese medicine system pharmacology technology platform and PubChem...
LC Method Development IV: Manage Your Method Development from Start to Finish
In LC Method Development I to III, we covered the key points of method development: figuring out the project purpose, choosing parameters for screening, and optimizing. How do you assemble all these components into one workflow and manage them efficiently? This webinar puts it all together by showing you how to manage your projects from...
>20 Years of Reliable pKa Predictions from ACD/Labs
This document provides an overview of the ACD/pKa Classic prediction model and a review of improvements in prediction accuracy including highlights of collaborative projects using proprietary customer data, with excellent results.
The Easiest Way to Predict and Identify MS Fragments
This webinar on ACD/MS Fragmenter will show you how to predict mass fragments based on chemical structure and match the prediction to your spectrum. Join us to learn more about how MS Fragmenter can support your spectral interpretation.
Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems
In this poster by taking advantage of recent programming developments, we will present approaches that enable structure elucidation, under conditions where the initial data contains many ambiguous assumptions. Examples will be presented, and the strengths together with the limitations of each approach will be discussed.