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Recent webinars from ACD/Labs

Applications in MS: Meeting Modern Deformulation Challenges
Jun 19, 2018
ACD/Labs
Current deformulation scientists face MASSive exSPECtations—they are required to detect, screen, and identify unknowns with increasing efficiency despite shrinking analytical group sizes, pressure to perform more diverse activities, increased outsourcing of work, and slow, tedious, and error-prone methods. As a result analysts are left with much less time to devote to complex deformulation projects, while being expected to streamline existing analytical procedures.
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Using Open Resources for Structure Dereplication
Jun 14, 2018
D. Argyropoulos (ACD/Labs)
The process of identifying known chemical structures is very important for analytical chemists that want to isolate a target compound and need to avoid wasting time and resources on characterizing previously identified analogues. This process is known as dereplication, and 13C NMR analysis represents a very effective method for identifying unknowns by providing greater identifying information than alternative approaches (HRMS, 1H NMR). View this presentation to learn how ACD/Labs tools for NMR spectrum prediction and spectral screening, combined with open NMR spectral/structural resources (PubChem, Chemspider), can ensure effective and efficient dereplication analyses.
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Reduce your Time Investment in Impurity Data Management (Virtual Symposium)
Jun 14, 2018
J. DiMartino (ACD/Labs)
Pharmaceutical process development involves multi-disciplinary groups of chemists and analysts whose goal is to create their target API by the most affordable and efficient route, while also ensuring product safety through effective impurity controls. A vast amount of analytical and chemical data is generated and managed by many different systems not necessarily designed to handle this information, and these require significant manual inputs from scientists. View this presentation to learn how ACD/Labs’ impurity management solution, Luminata, is designed to address these appreciable challenges.
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Evaluating Physicochemical Model Predictions Using a Web-Based ACD/Percepta Client
Jun 14, 2018
D. Stanton (Procter & Gamble)
Procter & Gamble employs the ACD/Percepta platform to replace physicochemical property calculations made through physical laboratory experiments with virtual experiments. The software helps chemists and formulators to work more efficiently, and assists in the decision-making process. In this presentation David explains how P&G scientists employ Percepta in divining applicability domains for physicochemical prediction models, and in developing more complex models to estimate the properties of mixtures.
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Automating Purity Check Workflows of Mass Spectrometry Data
Jun 14, 2018
G. Bi (Amgen)
Amgen purifies approximately 5000 compounds per year in biotech/pharmaceutical discovery, with LC/MS analysis and purity reporting serving as key final steps in this process. In collaboration with ACD/Labs, they have generated automation processes which reduce time for report generation and review. In the presentation, Grace demonstrates the benefits of the LC/MS automation workflow and provides a review of report generation and data review. Automation of structure confirmation is also discussed.
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Implementation of Software Automation and Data Management Tools to Improve Throughput and Quality of Chemical Inventory
Jun 14, 2018
P. Kennedy (Cayman Chemical)
Cayman Chemical regularly employs structure confirmation via NMR in its QC workflow and, with a catalogue of over 10 000 products that require QC testing, automation of this workflow represents a critical means to improve productivity. View the presentation to learn how Cayman uses ACD/Labs NMR tools to perform automated structure verification to ensure analytical efficiency while maintaining product quality, and assure lot-to-lot consistency via screening of NMR structural databases.
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Applications in MS: Meeting Modern MetID Challenges
Apr 17, 2018
ACD/Labs
Current metabolite identification (MetID) scientists face MASSive exSPECtations—they are required to detect and identify metabolites with increasing efficiency despite shrinking analytical group sizes, pressure to perform more diverse activities, increased outsourcing of work, and slow, tedious, and error-prone methods. As a result analysts are left with much less time to devote to complex MetID projects, while being expected to streamline existing analytical procedures.
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Choosing the Right Tools for Mixture Analysis by 1D or 2D NMR
Apr 11, 2018
ACD/Labs
NMR Spectroscopy is one of the most robust techniques for measuring unknown compounds and elucidating their structures. While using NMR to analyze solutions of pure compounds is well understood, mixture analysis brings forth an array of difficulties. These include identifying compounds in small concentrations in the presence of others at high concentrations, extensive overlaps and, sometimes, hundreds or thousands of components. Nevertheless, mixtures are ubiquitous in all forms of chemistry, from metabolomics to food and beverage quality control, so analyzing mixtures by NMR spectroscopy is a very appealing option. The field has taken off in the last few years as people understood the potential and new software tools have appeared in the way.
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Get the Most Functionality and Confidence out of Your NMR Predictions
Feb 15, 2018
ACD/Labs
NMR spectra prediction is quintessential for all modern chemistry workflows. Routine procedures that rely on accurate spectral prediction, like spectra assignment, structure elucidation, verification and dereplication, can be severely compromised by non-ideal spectra predictions. As a result, NMR prediction algorithms are continuously being refined and improved for accuracy and prediction flexibility. Join us for this 40 minute webinar to see what can be done with the current, industry-standard NMR prediction software from ACD/Labs and how it can increase your confidence in your day-to-day work.
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Reduce your Time Investment in Impurity Data Management
Jan 18, 2018
J. DiMartino
If you are involved in pharmaceutical drug substance development this webinar is for you.

Pharmaceutical process development involves multi-disciplinary groups of chemists and analysts whose goal it is to create the API by the cheapest, most efficient route while ensuring product safety through effective impurity control measures. A vast amount of analytical and chemical data is generated (LC/MS, HPLC, data, synthetic routes, reagents, starting materials, reaction conditions, etc.) and is managed in many different systems, not necessarily designed to handle this data, and requires huge manual effort by the scientists.
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Cut Processing Time and Get Quality Answers from Your NMR Data
Dec 13, 2017
A. Moser, D. Argyropoulos
NMR spectroscopy is used to help verify the structure of molecules so that a project can either progress, or further investigation ensue. The faster the data can be processed and analyzed, the sooner the scientists get answers from their NMR experiments and work can progress.

This short webinar will show you the fastest peak picking and assignment workflow in the industry that not only helps you get answers from your data quickly, but also instills confidence in your interpretation.
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Taking the Bias Out of NMR Structure Verification
Nov 08, 2017
D. Argyropoulos
Structure verification is a key activity that an NMR spectroscopist undertakes every day. Reliably labeling structures as “correct” or “incorrect” is not always an easy task and is often entrusted to automated systems for execution. It is not uncommon, however, that the proposed structure that the recorded dataset is to be checked against is biased by the chemist submitting it. Several recent developments have been made in an attempt to reduce this bias, like using multiple 2D spectra and employing Combined Concurrent Verification. Even with these advances, however, initial bias from the chemist may skew the proposed structure and produce a false positive result.

With Unbiased Verification this initial bias is removed, and experimental data is used to generate chemical structures using a Computer Assisted Structure Elucidation system. The entire process is seamless to setup and will produce a quality ranked list of structures that best match the spectra.
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Moving Your MetID from Paper to Web
Apr 26, 2017
R. Lee
MetID scientists ultimately aim to produce an elucidated biotransformation map with full clarity of the parent compound's metabolic pathway. This information is used by discovery and development groups to understand the metabolic liabilities that can assist in directing the next steps of synthesis. Elucidation of the biotransformation map, however, is a common bottleneck since metabolite identification scientists must deal with disparate data sources and manual workflows for LC/MS data processing and interpretation.
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Smarter Method Development - Webinar III: A 5 Step Strategy to Improve Complex Method Development with Software & Automation
Mar 08, 2017
K. Kassam
The number of variables that you can investigate to achieve the optimal method for complex samples can be overwhelming.

Watch this final webinar in our series to hear how software can provide a systematic and exhaustive approach towards method development with as much or as little expert intervention as desired. We will introduce you to tools and strategies that will help you achieve robust methods following quality by design (QbD) principles.
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Smarter Method Development - Webinar II: 5 Ways Method Simulation Software Will Help you Save Time, Energy, and Resources
Feb 14, 2017
A.M. Smith, B.G. Pautler
Whether you start a new method development project from scratch or with a set of standard methods do you ever wonder if you are making the best use of your expertise and resources?

Watch this webinar to see how method simulation software can help speed up routine method development giving you time to concentrate on more difficult and stimulating projects.
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Smarter Method Development - Webinar I: 3 Simple Ways Software Can Speed Your Method Development
Jan 18, 2017
A.M. Smith, B.G. Pautler
What is your method development strategy? This webinar is for you if you rely on knowledge and chemical intuition to choose a starting point, or run iterative experiments to optimize methods. Let us introduce you to some simple software tools that can help you speed up method development and optimization with minimal disruption to the way you work.
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How to Conquer Your MetID Data
Dec 07, 2016
R. Lee
Do you want to identify more metabolites and spend less time doing it?
What if you could save time with your data mining and collating spectra?
Would it be helpful if you could search through old studies?

With MetaSense you will:
  • Struggle no more with data compilation—complete biotransformation maps, stability and kinetic plots are autogenerated as you process and analyze your data
  • Get a head-start on metabolite identification—easy search and review of previous study data, associated spectral and chromatographic data, and interactive assembled data
  • Database with no extra effort—seamless transfer of all results to the knowledge management system
  • Share your results not just reports—an optional web portal offers customizable access to your study results to your internal customers
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ACD/I-Lab: PhysChem, ADME and Tox Prediction, and Name Generation
Oct 07, 2016
D. Argyropoulos (ACD/Labs)
Reduce the need for labor intensive experimental testing and literature searches; and learn and teach with theoretical/predicted data using the online ACD/I-Lab prediction engine. Predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based I-Lab software also assesses prediction reliability and includes searchable content databases.
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ACD/I-Lab: NMR Predictions and Drawing Tools
Sep 30, 2016
D. Argyropoulos (ACD/Labs)
Reduce the need for labor intensive experimental testing and literature searches; and learn and teach with theoretical/predicted data using the online ACD/I-Lab prediction engine. Predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based I-Lab software also assesses prediction reliability and includes searchable content databases.
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Advanced Mixture Analysis with ACD/ChemAnalytical Workbook
Aug 18, 2016
P. Wheeler, B. Pautler
The practice of mixture analysis by NMR has been growing rapidly in recent years. The latest version of ACD/ChemAnalytical Workbook simplifies and accelerates this process, allowing spectroscopists to efficiently analyze mixtures using both databases and manual processes for quantitative results.
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Tips & Tricks: Advanced Structure Characterization with ACD/NMR Workbook Suite
Aug 04, 2016
P. Wheeler, A. Moser
Structural characterization of natural and synthetic products using NMR can be a complex, and time-consuming task, often involving multiple NMR spectra for comprehensive characterization. ACD/NMR Workbook Suite is uniquely adept at providing spectroscopists with advanced tools and interpretative algorithms which helps to both simplify the process, and provide intelligent chemical insight.
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Introduction to Structure Characterization with ACD/NMR Workbook Suite
Jul 28, 2016
P. Wheeler, J. DiMartino
Structural characterization of natural and synthetic products using NMR can be a complex, and time-consuming task, often involving multiple NMR spectra for comprehensive characterization. ACD/NMR Workbook Suite is uniquely adept at providing spectroscopists with advanced tools and interpretative algorithms which helps to both simplify the process, and provide intelligent chemical insight.
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