AIMC Topic: Magnetic Resonance Spectroscopy

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A Flow-based Truncated Denoising Diffusion Model for super-resolution Magnetic Resonance Spectroscopic Imaging.

Medical image analysis
Magnetic Resonance Spectroscopic Imaging (MRSI) is a non-invasive imaging technique for studying metabolism and has become a crucial tool for understanding neurological diseases, cancers and diabetes. High spatial resolution MRSI is needed to charact...

Integrating HRMAS-NMR Data and Machine Learning-Assisted Profiling of Metabolite Fluxes to Classify Low- and High-Grade Gliomas.

Interdisciplinary sciences, computational life sciences
Diagnosing and classifying central nervous system tumors such as gliomas or glioblastomas pose a significant challenge due to their aggressive and infiltrative nature. However, recent advancements in metabolomics and magnetic resonance spectroscopy (...

Nuclear magnetic resonance-based metabolomics with machine learning for predicting progression from prediabetes to diabetes.

eLife
BACKGROUND: Identification of individuals with prediabetes who are at high risk of developing diabetes allows for precise interventions. We aimed to determine the role of nuclear magnetic resonance (NMR)-based metabolomic signature in predicting the ...

Utilizing Molecular Dynamics Simulations, Machine Learning, Cryo-EM, and NMR Spectroscopy to Predict and Validate Protein Dynamics.

International journal of molecular sciences
Protein dynamics play a crucial role in biological function, encompassing motions ranging from atomic vibrations to large-scale conformational changes. Recent advancements in experimental techniques, computational methods, and artificial intelligence...

The development of machine learning approaches in two-dimensional NMR data interpretation for metabolomics applications.

Analytical biochemistry
Metabolomics has been widely applied in human diseases and environmental science to study the systematic changes of metabolites over diverse types of stimuli. NMR-based metabolomics has been widely used, but the peak overlap problems in the one-dimen...

Metabolic signatures derived from whole-brain MR-spectroscopy identify early tumor progression in high-grade gliomas using machine learning.

Journal of neuro-oncology
PURPOSE: Recurrence for high-grade gliomas is inevitable despite maximal safe resection and adjuvant chemoradiation, and current imaging techniques fall short in predicting future progression. However, we introduce a novel whole-brain magnetic resona...

The combination of HSI and NMR techniques with deep learning for identification of geographical origin and GI markers of Lycium barbarum L.

Food chemistry
Lycium barbarum L. (L. barbarum) is renowned worldwide for its nutritional and medicinal benefits. Rapid and accurate identification of L.barbarum's geographic origin is essential because its nutritional content, medicinal efficacy, and market price ...

Self-organizing maps for exploration and classification of nuclear magnetic resonance spectra for untargeted metabolomics of breast cancer.

Journal of pharmaceutical and biomedical analysis
Metabolomics has emerged as a powerful tool for identifying biomarkers of disease, and nuclear magnetic resonance (NMR) spectroscopy allows for the simultaneous detection of a wide range of metabolites. However, due to complex interactions within met...

Resolution Enhancement of Metabolomic J-Res NMR Spectra Using Deep Learning.

Analytical chemistry
J-Resolved (J-Res) nuclear magnetic resonance (NMR) spectroscopy is pivotal in NMR-based metabolomics, but practitioners face a choice between time-consuming high-resolution (HR) experiments or shorter low-resolution (LR) experiments which exhibit si...

Enhancing Chemical Reaction Monitoring with a Deep Learning Model for NMR Spectra Image Matching to Target Compounds.

Journal of chemical information and modeling
In the synthetic laboratory, researchers typically rely on nuclear magnetic resonance (NMR) spectra to elucidate structures of synthesized products and confirm whether they match the desired target compounds. As chemical synthesis technology evolves ...