Articles & News

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.

Join LOGS and Mestrelab as we dive into a common challenge faced by research facilities: managing the ever-growing mountain of measurement data. As a facility manager, you’re all too familiar with the constant juggling act of handling sample submissions, data collection, and distribution—all while trying to keep your workflows efficient and your focus on the science.

This white paper critically examines the limitations of traditional LCMS-based purity measurements in synthetic chemistry, questioning commonly accepted simplifying assumptions.

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.

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.

(SPANISH LANGUAGE)  Con una inversión de nueve millones de euros, busca cimentar desde Santiago los pilares para que Galicia lidere el sector de la biotecnología: «Este es un salto de una magnitud enorme»

Mestrelab Research, a leading scientific data company based in Santiago de Compostela, is counting down the days to a major milestone in its trajectory: the inauguration of the new Mestrelab Research Center (CIM), which will officially open its doors on November 8, 2024.

For two decades, we’ve been dedicated to supporting the scientific community with innovative, reliable tools. Here are 20 reasons to trust Mestrelab.

We are excited to announce the release of Mnova 15.1, bringing you advanced new features, performance improvements, new product versions, and the usual round of bug fixes to boost your research and enhance your user experience. 

Discover the latest in Mnova – the comprehensive software suite for combined NMR, LC/GC-MS and Electronic & Vibrational Spectroscopic techniques.  

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