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AI and Digital Transformation. Episode 7 - Mestrecast
Episode 7

AI and Digital Transformation

Explore the evolving landscape of digital transformation, with expert insights on the strategies driving innovation and helping companies navigate rapid technological change. Don’t miss this conversation on the future of life sciences and the role of digitalization in shaping tomorrow’s industry standards.

Episode 5

Why SciY

Join us in our first episode of our MestreCast as we explore the rise of automation and robotics in chemistry, where innovation meets automation to accelerate progress. Follow us for upcoming episodes promising to reveal exciting developments at the intersection of analytical chemistry software, automation, and more, and don’t miss out on the latest insights and trends!

Mnova Tips

S2E8 – Display the Pages Navigator in Mnova

In this Mnova Tip, we show you two easy ways to display the Pages Navigator in Mnova, whether you've accidentally closed it or are accessing it for the first time. We hope you find this tip helpful—stay tuned for more Mnova tips!

S2E7 – Customizing the Palette of 2D NMR

In this Mnova Tip, discover the palette options for your 2D NMR spectrum. Learn how to enhance data clarity and presentation using advanced features. Optimize your Mnova documents for visual appeal and scientific accuracy with this expert tip.

S2E6 – IUPAC Name

Watch this video and discover how the IUPAC Name tool can streamline the generation of IUPAC names for chemical structures. This tool helps you avoid manually naming complex structures, thereby reducing errors and saving time.

Peer Reviewed Publications

Chemical shift prediction in 13C NMR spectroscopy using ensembles of message passing neural networks (MPNNs)

This study reports a deep learning approach that utilises message passing neural networks (MPNNs) for predicting chemical shifts in 13C NMR spectra of small molecules. MPNNs were trained on two distinct datasets: one with approximately 4000 labelled structures and another with over 40,000.

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A New qNMR Compliant Savitzky–Golay Apodization Function for Resolution Enhancement

In this work, we introduce a novel NMR apodization function designed to enhance spectral resolution while maintaining compatibility with qNMR standards. This function is based on a modified Savitzky–Golay filter, adapted for time-domain application.

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Simulating NMR Spectra with a Quantum Computer

The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix.

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