NMR-TS: de novo molecule identification from NMR spectra [PDF]
Science and Technology of Advanced Materials, 2020 Nuclear magnetic resonance (NMR) spectroscopy is an effective tool for identifying molecules in a sample. Although many previously observed NMR spectra are accumulated in public databases, they cover only a tiny fraction of the chemical space, and ...
Jinzhe Zhang +6 more
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Neural Networks for Conversion of Simulated NMR Spectra from Low-Field to High-Field for Quantitative Metabolomics [PDF]
MetabolitesBackground: The introduction of benchtop NMR instruments has made NMR spectroscopy a more accessible, affordable option for research and industry, but the lower spectral resolution and SNR of a signal acquired on low magnetic field spectrometers may ...
Hayden Johnson, Aaryani Tipirneni-Sajja
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Analysis and classification of 1H-NMR spectra by multifractal analysis [PDF]
PLoS ONE, 2023 The objective of this research focuses on the development of a statistical methodology able to answer the question of whether variation in the intake of sulfur amino acids (SAA) affects the metabolic process.
Jongphil Kim +3 more
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The 100-protein NMR spectra dataset: A resource for biomolecular NMR data analysis [PDF]
Scientific DataMultidimensional NMR spectra are the basis for studying proteins by NMR spectroscopy and crucial for the development and evaluation of methods for biomolecular NMR data analysis.
Piotr Klukowski +8 more
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Using neural networks to obtain NMR spectra of both small and macromolecules from blood samples in a single experiment [PDF]
Communications ChemistryMetabolomics plays a crucial role in understanding metabolic processes within biological systems. Using specific pulse sequences, NMR-based metabolomics detects small and macromolecular metabolites that are altered in blood samples.
Xiongjie Xiao +5 more
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Deriving three one dimensional NMR spectra from a single experiment through machine learning [PDF]
Nature CommunicationsNuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for analyzing complex mixtures due to its ability to manage matrix complexity, provide detailed molecular insights, and preserve sample integrity.
Alessia Vignoli +2 more
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Deep learning network for NMR spectra reconstruction in time-frequency domain and quality assessment [PDF]
Nature CommunicationsHigh-quality nuclear magnetic resonance (NMR) spectra can be rapidly acquired by combining non-uniform sampling techniques (NUS) with reconstruction algorithms.
Yao Luo +7 more
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Synthesis and structure of polycyclic O-containing systems based on diarylmethylidenepiperidones (cyclanones) [PDF]
Известия Саратовского университета. Новая серия: Серия Химия. Биология. Экология, 2022 In this work, the interaction of diarylmethylidene piperidones with acetylacetone and acetoacetic ester has been studied. It has been shown that the transition to piperidone in the basis of dienone does not allow the selective synthesis of products.
Inshina, Tatiana V. +1 more
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Phase distortion-free paramagnetic NMR spectra
Journal of Magnetic Resonance Open, 2021 The NMR spectra of paramagnetic substances can feature shifts over thousands of ppm. In high magnetic field instruments, this corresponds to extreme offsets, which make it challenging or impossible to achieve uniform excitation without phase distortion ...
Enrico Ravera
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Molecules, 2021 Spikelets NMR spectra are very popular as they enable the shortening of experimental time and give the possibility to obtain required NMR parameters for nuclei with ultrawide NMR patterns.
Andrii Mahun +8 more
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