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Structure Elucidation and Biosynthesis of Orobanchol [PDF]
Frontiers in Plant Science, 2022 Strigolactones (SLs), a class of phytohormones that regulate diverse developmental processes, were initially characterized as host-derived germination stimulants for seeds belonging to the genera Striga, Orobanche, and Phelipanche.
Takatoshi Wakabayashi +2 more
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Computational and Structural Biotechnology Journal, 2022 LC–MS/MS is a major analytical platform for metabolomics, which has become a recent hotspot in the research fields of life and environmental sciences. By contrast, structure elucidation of small molecules based on LC–MS/MS data remains a major challenge ...
Zhitao Tian +4 more
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NMR-Solver: automated structure elucidation via large-scale spectral matching and physics-guided fragment optimization [PDF]
Nature CommunicationsNuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures remains a labor-
Yongqi Jin +8 more
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Leveraging infrared spectroscopy for automated structure elucidation [PDF]
Communications ChemistryThe application of machine learning models in chemistry has made remarkable strides in recent years. While analytical chemistry has received considerable interest from machine learning practitioners, its adoption into everyday use remains limited.
Marvin Alberts +2 more
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Deep-learning structure elucidation from single-mutant deep mutational scanning [PDF]
Nature CommunicationsDeep learning has revolutionized the field of protein structure prediction. AlphaFold2, a deep neural network, vastly outperformed previous algorithms to provide near atomic-level accuracy when predicting protein structures.
Zachary C. Drake +3 more
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ACD/Structure Elucidator: 20 Years in the History of Development
Molecules, 2021 The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy.
Mikhail Elyashberg, Antony Williams
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Elucidate structure in intermittent demand series [PDF]
European Journal of Operational Research, 2021 Intermittent demand forecasting has been widely researched in the context of spare parts management. However, it is becoming increasingly relevant to many other areas, such as retailing, where at the very disaggregate level time series may be highly intermittent, but at more aggregate levels are likely to exhibit trends and seasonal patterns.
Nikolaos Kourentzes +1 more
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Molecules, 2023 The structure elucidation of small organic molecules (
Michael Wenk +2 more
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Intermediates and shunt products of massiliachelin biosynthesis in Massilia sp. NR 4-1
Beilstein Journal of Organic Chemistry, 2023 Siderophores are small molecules secreted by microorganisms in order to scavenge iron from the environment. An example is the thiazoline-containing natural product massiliachelin, which is produced by Massilia sp.
Till Steinmetz +2 more
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(2R,4S,5S)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
IUCrData, 2021 The title compound, C16H20O4, was synthesized in the course of the total synthesis of fusaequisin A in order to verify and confirm the configurations of the stereogenic centers and to exclude the possibility of epimerization during the methylation ...
Ann-Christin Schmidt +2 more
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