Related papers: Automatic differential analysis of NMR experiments…
Many diseases cause significant changes to the concentrations of small molecules (aka metabolites) that appear in a person's biofluids, which means such diseases can often be readily detected from a person's "metabolic profile". This…
Concerning NMR-based metabolomics, 1D spectra processing often requires an expert eye for disentangling the intertwined peaks, and so far the best way is to proceed interactively with a spectra viewer. NMRProcFlow is a graphical and…
NMR is a tool of choice for the measure of diffusion coefficients of species in solution. The DOSY experiment, a 2D implementation of this measure, has proven to be particularly useful for the study of complex mixtures, molecular…
Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…
NMR spectroscopy is an excellent tool for monitoring in-situ chemical reactions. In particular, DOSY measurement is well suited to characterize transient species by the determination of their sizes. However, here we bring to light a…
Nuclear Magnetic Resonance (NMR) spectrometry uses electro-frequency pulses to probe the resonance of a compound's nucleus, which is then analyzed to determine its structure. The acquisition time of high-resolution NMR spectra remains a…
Motivation: NMR spectra are widely used in metabolomics to obtain metabolite profiles in complex biological mixtures. Common methods used to assign and estimate concentrations of metabolites involve either an expert manual peak fitting or…
Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting…
Anomaly detection (AD) in chemical processes based on deep learning offers significant opportunities but requires large, diverse, and well-annotated training datasets that are rarely available from industrial operations. In a recent work,…
Thin nanomaterials are key constituents of modern quantum technologies and materials research. Identifying specimens of these materials with properties required for the development of state of the art quantum devices is usually a complex…
Nuclear Magnetic Resonance (NMR) spectroscopy leverages nuclear magnetization to probe molecules' chemical environment, structure, and dynamics, with applications spanning from pharmaceuticals to the petroleum industry. Despite its utility,…
A procedure is described for storing a 2D pattern consisting of 32x32 = 1024 bits in a spin state of a molecular system and then retrieving the stored information as a stack of NMR spectra. The system used is a nematic liquid crystal, the…
Self-driving labs are transforming drug discovery by enabling automated, AI-guided experimentation, but they face challenges in orchestrating complex workflows, integrating diverse instruments and AI models, and managing data efficiently.…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
RNA function is tied to secondary structure, operating through dynamic and heterogeneous structural ensembles. While current analysis tools typically output single static structures or averaged contact maps, chemical probing methods like…
Nuclear Magnetic Resonance (NMR) spectra are widely used in metabolomics to obtain profiles of metabolites dissolved in biofluids such as cell supernatants. Methods for estimating metabolite concentrations from these spectra are presently…
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…
Nuclear magnetic resonance (NMR) spectroscopy provides detailed information pertaining to dynamic processes through line-shape changes, which have been traditionally limited to equilibrium conditions. However, there is a wealth of…
Nuclear magnetic resonance spectroscopy (MRS) allows for the determination of atomic structures and concentrations of different chemicals in a biochemical sample of interest. MRS is used in vivo clinically to aid in the diagnosis of several…