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Related Resources for ACD/Structure Elucidator Suite

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Virtual NMR Software Symposium 2021
Oct 05, 2021
ACD/Labs
Webinar
This mini-symposium featured guest presentations from NMR experts at industry's leading companies, discussing how ACD/Labs software is being implemented into their analytical workflows to help accelerate R&D.
Watch on Demand


The Golden Age of Computer Assisted Structure Elucidation (CASE)
Sep 27, 2021
ACD/Labs
Article
This article discusses the history of computer-assisted structure elucidation (CASE) and how it has continuously improved over the past 50 years.
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Evaluation of the Benefit and Informing Capability of 2D NMR Experiments for Structure Elucidation Using CASE Software
Mar 31, 2021
D. Argyropoulos and M. Elyashberg
Poster
CASE has made huge progress since it was first introduced, and is now considered a reference tool for solving very complex structures. However, there is always the question on what type of 2D experiments should be recorded in order to efficiently solve the problem at hand. In this poster we will examine the effect of various 2D spectra on the elucidation time, illustrated by three different examples.
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Webinar II: What's in my NMR tube? An overview to the process of structure characterization
Feb 24, 2021
ACD/Labs
Webinar
The second session in this two-part webinar series will continue with unknown structure elucidation using CASE. We demonstrate how by using a molecular formula, CASE can find the chemical structure that best fits the data.
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Shining a Light on Dark Data | How Pfizer collects analytical knowledge for access and reuse from anywhere, at any time
Feb 23, 2021
S. Bhal
Blog Article
Pfizer's Scientific Data Cloud (SDC) is helping scientists access information quickly and easily, respond to regulatory inquiries in a timely manner, and accelerating the product development pipeline. Read more about our joint webinar highlighting the use of Spectrus to handle analytical data within the SDC.
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CASE: Current and Future Perspectives
Nov 16, 2020
M. Elyashberg and D. Argyropoulos
Article
CASE is a powerful approach for elucidating complex chemical structures. In this article, Mikhail Elyashberg and Dimitris Argyropoulos discuss the most likely directions in which CASE will evolve based on its synergistic relationship with advances NMR experiments and computational chemistry.
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Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems
Oct 18, 2020
D. Argyropoulos, R. Pol, M. Elyashberg, and S. Golotvin
Poster
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.
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Virtual NMR Software Symposium 2020
Sep 29, 2020
ACD/Labs
Webinar
This virtual software symposium featured presentations from NMR experts at AstraZeneca, Merck, and JEOL, where they discussed how ACD/Labs software is being implemented into their analytical workflows to help accelerate R&D.
Watch on Demand


Structure Elucidator Timeline
Sep 25, 2020
ACD/Labs
Download
Here you can see our CASE system's timeline and how it corresponds to milestones in popular technology developments.
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Structure Elucidation—3 Most Common Challenges with CASE and How to Approach Them
Jul 15, 2020
ACD/Labs
Webinar
In this 45-minute webinar we will cover the typical workflow of CASE: generating MCD, options for structure generation, and ranking of results; in addition to the common problems of the technique: Non-Standard Correlations, spectral ambiguity/deficiency, and symmetry, along with the best approaches to overcome.
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