Carbohydrate NMR chemical shift prediction by GeqShift employing E(3) equivariant graph neural networks.

Carbohydrates, vital components of biological systems, are well-known for their structural diversity. Nuclear Magnetic Resonance (NMR) spectroscopy plays a crucial role in understanding their intricate molecular arrangements and is essential in assessing and verifying the molecular structure of organic molecules. An important part of this process is to predict the NMR chemical shift from the molecular structure.

Label-free detection of polystyrene nanoparticles in using Raman confocal mapping.

Micro- and nanoplastic pollution has emerged as a global environmental problem. Moreover, plastic particles are of increasing concern for human health. However, the detection of so-called nanoplastics in relevant biological compartments remains a challenge.

Composition of cometary particles collected during two periods of the Rosetta mission: multivariate evaluation of mass spectral data.

The instrument COSIMA (COmetary Secondary Ion Mass Analyzer) onboard of the European Space Agency mission Rosetta collected and analyzed dust particles in the neighborhood of comet 67P/Churyumov-Gerasimenko. The chemical composition of the particle surfaces was characterized by time-of-flight secondary ion mass spectrometry. A set of 2213 spectra has been selected, and relative abundances for CH-containing positive ions as well as positive elemental ions define a set of multivariate data with nine variables.