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Sherry Myles
Scientist Kristine Golden discusses the use of high throughput experimentation (HTE) and Katalyst D2D software to generate high quality data for machine learning (ML) and artificial intelligence (AI) models; and the integration of Bayesian optimization for statistical design of experiments (DOE) to accelerate the exploration of reaction design space for chemical development.

Sherry Myles
Over 2.5 million users have downloaded ChemSketch Freeware, the academic chemical drawing software from ACD/Labs Toronto, CANADA (April 9, 2024)—ACD/Labs, an informatics company that develops and commercializes software in support of digitalized R&D, today announced that ChemSketch Freeware has been downloaded by over 2.5 million users worldwide. This free version of ChemSketch, intended for academic...

Sherry Myles
As industry leading manufacturers of physical reference materials, MilliporeSigma saw the need for digital solutions in comparative analysis workflows. In response, they’ve taken the first steps to usher in a new era of digital analysis with their online digital reference platform, ChemisTwin™.  Powered by NMR Workbook Suite, this new tool cuts analysis time for QC...

Sherry Myles
In the pursuit of improved compound identification and database search tasks, this study explores heteronuclear single quantum coherence (HSQC) spectra simulation and matching methodologies. HSQC spectra serve as unique molecular fingerprints, enabling a valuable balance of data collection time and information richness. We conducted a comprehensive evaluation of the following four HSQC simulation techniques: ACD/Labs...

Sherry Myles
The push for greater productivity and accelerated R&D has led to wider adoption of predictive tools in the lab. Watch the recordings from our short webinar series where experts in the field discuss how to apply ionization and NMR spectral prediction to support confident decision-making and extend their use in today’s digital world.

Sherry Myles
In this episode, ACD/Labs Senior Director of Technical and Scientific Services, Karim Kassam joins hosts Jesse and Bally to dive deeper into the importance of ionization. He gives us some insight into the tools available to help accurately predict pKa along with some hints and tips to help improve accuracy in predictions. Read more about...

Sherry Myles
MilliporeSigma are using ACD/Labs’ trusted NMR predictions to make analysis with their industry-leading library of reference materials more efficient and sustainable than ever. In this presentation, Albert Farré-Pérez gives an inside look at this digital transformation resulting in their new online platform ChemisTwin. See it in action and discover how it leverages NMR prediction alongside...

Sherry Myles
Whether you’re predicting a single spectrum or automating entire analytical workflows, NMR predictions tools can only help if you if the results are informative and trustworthy. In this presentation, Dimitris, Karim, and Jakki discuss how you can maximize confidence in your NMR predictions and applications to extract their full value. Explore the different algorithms and...