Analytical data is generated and used to identify compounds or materials and understand or evaluate the performance of experiments, materials, and processes. Software on the Spectrus Platform is designed to support these workflows.
Efficiency in R&D helps us to be more productive, to optimize, and to innovate. But it must not come at the cost of accuracy, reliability, and good science.
We brought together scientists from the industry’s leading organizations to share strategies and software they have implemented, to:
- Accelerate structure elucidation and verification by NMR and LC/MS
- Make method development efficient, robust, and sustainable
- Manage high throughput chemical and analytical data to speed research
Watch the Presentations
Revolutionizing Chemistry by Digitalizing Analysis Controls
MilliporeSigma has used NMR Workbook technology from ACD/Labs to create a digital reference material platform (ChemisTwin). In this presentation, Coralie provides an overview of ChemisTwin—how the platform works and how it can make research and quality control in the lab more efficient and sustainable.
Watch NowEfficient, Sustainable Method Development
Matt Osborne from AstraZeneca provides an overview of sustainability goals for green laboratories and how software can be employed to meet them—focused on chromatographic method development. Matt highlights how they use physicochemical prediction and chromatographic simulation software to achieve optimized, robust, and rugged methods with greater efficiency and sustainability.
Watch NowEnabling End-User HTE at GSK
Hear how Katalyst D2D software has enabled GSK to streamline HTE design and execution and more efficiently capture high-quality data from these experiments. A case study walks through how the software supports their entire HTE workflow in a single easy-to-use interface, allowing automatic data transfer and processing. Kayleigh also touches on GSK’s intended application of Katalyst in higher density experiments and a direct-to-biology (D2B) approach.
Watch NowData Management and Prediction to Support High Throughput Purification
The high throughput purification (HTP) group at Merck supports discovery chemistry to provide fast results for next step decisions. In this presentation Jun discusses the use of vendor agnostic data management, chromatographic retention time prediction, and automation to drive greater efficiency in HTP.
Watch NowIn Silico Modeling for QbD Method Development and Optimization
At GSK, Azzedine is responsible for in silico modeling for QbD method development and optimization. In this presentation, Azzedine presents a method development case study detailing decision steps that resulted in a robust and efficient method reached with the assistance of simulation, iterative optimization, and automated method screening using AutoChrom.
Watch NowRevision of Natural Product Structures with CASE and DFT
Get a deeper insight into how computer assisted structure elucidation can help you assign structures to data with confidence. Alexei shares his decades of experience in structure elucidation and presents technology solutions (CASE and DFT) to prevent misassignments as illustrated by natural product structure revisions published in recent years.
Watch NowBuilding a Database Now and for the Future
Sarah’s analytical team at Genentech support medicinal chemists in Discovery and have deployed ACD/Labs technology to manage their LC/MS/MS, 1D NMR, and 2D NMR data. Learn about their analytical data management system and how they’re leveraging data to speed up structure elucidation and verification workflows, reduce experimentation; and make the data available to downstream colleagues in development, DMPK, and more.
Watch NowHigh-throughput NMR Workflow and Automated Structure Verification at Amgen
Tatiana Didenko of Amgen provides an overview of how Amgen analysts use ACD/Labs software to support high-throughput NMR workflows in compound library generation within Discovery. Tatiana describes the workflow, instrument set up, data management of LC/MS and NMR data, convenient database search parameters for data access, integration with their ELN, and results of an automated structure verification study of >5000 samples.
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