Purpose To develop and evaluate the performance of NNFit, a self-supervised deep-learning method for quantification of high-resolution short echo-time (TE) echo-planar spectroscopic imaging (EPSI) datasets, with the goal of addressing the computational bottleneck of conventional spectral quantification methods in the clinical workflow. Materials and Methods This retrospective study included 89 short-TE whole-brain EPSI/GRAPPA scans from clinical trials for glioblastoma (Trial 1, May 2014-October 2018) and major-depressive-disorder (Trial 2, 2022- 2023). The training dataset included 685k spectra from 20 participants (60 scans) in Trial 1. The testing-dataset included 115k spectra from 5 participants (13 scans) in Trial 1 and 145k spectra from 7 participants (16 scans) in Trial 2. A comparative analysis was performed between NNFit and a widely used parametric-modeling spectral quantitation method (FITT). Metabolite maps generated by each method were compared using the structural- similarity-index-measure (SSIM) and linear-correlation-coefficient (R). Radiation treatment volumes for glioblastoma based on the metabolite maps were compared with the Dice-coefficient and a two-tailed test. Results Average SSIM and scores for Trial 1 test set data were 0.91/0.90 (choline), 0.93/0.93 (creatine), 0.93/0.93 (-acetylaspartate), 0.80/0.72 (myo-inositol), and 0.59/0.47 (glutamate + glutamine). Average scores for Trial 2 test set data were 0.95/0.95, 0.98/0.97, 0.98/0.98, 0.92/0.92, and 0.79/0.81 respectively. The treatment volumes had average Dice coefficient of 0.92. NNFit's average processing time was 90.1 seconds, whereas FITT took 52.9 minutes on average. Conclusion This study demonstrates that a deep learning approach to spectral quantitation offers comparable performance to conventional quantification methods for EPSI data, but with faster processing at short-TE. ©RSNA, 2025.
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http://dx.doi.org/10.1148/ryai.230579 | DOI Listing |
Photosynth Res
January 2025
Belozersky Institute of Physico-Chemical Biology, Lomonosov Moscow State University, Leninskie Gory, Moscow, Russia, 119991.
The femtosecond dynamics of energy transfer from light-excited spirilloxanthin (Spx) to bacteriochlorophyll (BChl) a in the reaction centers (RCs) of purple photosynthetic bacteria Rhodospirillum rubrum was studied. According to crio-electron microscopy data, Spx is located near accessory BChl a in the B-branch of cofactors. Spx was excited by 25 fs laser pulses at 490 nm, and difference absorption spectra were recorded in the range 500-700 nm.
View Article and Find Full Text PDFJ Hazard Mater
January 2025
College of Environmental and Safety Engineering, Shenyang University of Chemical Technology, Shenyang 110142, China; Shenyang Key Laboratory of Chemical Pollution Control, Shenyang University of Chemical Technology, Shenyang 110142, China. Electronic address:
Here, a quenching strategy was developed to create oxygen vacancies in Cu doped α-MnO. The evolutions of oxygen vacancies were directly followed by means of XRD refinement, EPR and XPS. In combination with DFT calculations and detailed characterizations, evidence is captured that oxygen vacancies not only act as direct sites for the adsorption and activation of gaseous oxygen and toluene, but also accelerate the consumption and replenishment cycle of lattice oxygen species by weakening the strength of metal-oxygen bonds.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Physics, Alba Nova Research Center, Stockholm University, Stockholm SE-106 91 Sweden.
Iron-doped nickel oxyhydroxides, Ni(Fe)OH, are among the most promising oxygen evolution reaction (OER) electrocatalysts in alkaline environments. Although iron (Fe) significantly enhances the catalytic activity, there is still no clear consensus on whether Fe directly participates in the reaction or merely acts as a promoter. To elucidate the Fe's role, we performed X-ray spectroscopy studies supported by DFT on Ni(Fe)OH electrocatalysts.
View Article and Find Full Text PDFMolecules
January 2025
N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninsky Prosp. 31, 119991 Moscow, Russia.
The interaction of sodium phytate hydrate CHOP·xNa·yHO (phytNa) with Cu(OAc)·HO and 1,10-phenanthroline (phen) led to the anionic tetranuclear complex [Cu(HO)(phen)(phyt)]·2Na·2NH·32HO (), the structure of the latter was determined by X-ray diffraction analysis. The phytate is completely deprotonated; six phosphate fragments (with atoms P1-P6) are characterized by different spatial arrangements relative to the cyclohexane ring (1a5e conformation), which determines two different types of coordination to the complexing agents-P1 and P3, P4, and P6 have monodentate, while P2 and P5 are bidentately bound to Cu cations. The molecular structure of the anion complex is stabilized by a set of strong intramolecular hydrogen bonds involving coordinated water molecules.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
January 2025
Frontiers Science Center for Synthetic Biology and Key Laboratory of Systems Bioengineering (Ministry of Education), School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, People's Republic of China.
Lignin degradation by biocatalysts is a key strategy to develop a plant-based sustainable carbon economy and thus alleviate global climate change. This process involves synergy between ligninases and auxiliary enzymes. However, auxiliary enzymes within secretomes, which are composed of thousands of enzymes, remain enigmatic, although several ligninolytic enzymes have been well characterized.
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