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1.
Opt Express ; 31(22): 35822-35834, 2023 Oct 23.
Article in English | MEDLINE | ID: mdl-38017746

ABSTRACT

The photon spectrum from free-electron laser (FEL) light sources offers valuable information in time-resolved experiments and machine optimization in the spectral and temporal domains. We have developed a compact single-shot photon spectrometer to diagnose soft X-ray spectra. The spectrometer consists of an array of off-axis Fresnel zone plates (FZP) that act as transmission-imaging gratings, a Ce:YAG scintillator, and a microscope objective to image the scintillation target onto a two-dimensional imaging detector. This spectrometer operates in segmented energy ranges which covers tens of electronvolts for each absorption edge associated with several atomic constituents: carbon, nitrogen, oxygen, and neon. The spectrometer's performance is demonstrated at a repetition rate of 120 Hz, but our detection scheme can be easily extended to 200 kHz spectral collection by employing a fast complementary metal oxide semiconductor (CMOS) line-scan camera to detect the light from the scintillator. This compact photon spectrometer provides an opportunity for monitoring the spectrum downstream of an endstation in a limited space environment with sub-electronvolt energy resolution.

2.
Sensors (Basel) ; 23(13)2023 Jun 27.
Article in English | MEDLINE | ID: mdl-37447796

ABSTRACT

With remarkable progress being witnessed in recent years in the development of sensors, these advances in sensor technology provide unprecedented opportunities for (1) the early diagnosis and prevention of human diseases by detecting critical biomarkers; (2) health assessments by monitoring and analyzing human physiological signals in healthcare and biomedical applications; and (3) the efficient evaluation of human-health-relevant environmental factors by monitoring and measuring environmental determinants [...].


Subject(s)
Delivery of Health Care , Technology , Humans
3.
Opt Express ; 30(21): 38405-38422, 2022 Oct 10.
Article in English | MEDLINE | ID: mdl-36258406

ABSTRACT

Inertial confinement fusion (ICF) holds increasing promise as a potential source of abundant, clean energy, but has been impeded by defects such as micro-voids in the ablator layer of the fuel capsules. It is critical to understand how these micro-voids interact with the laser-driven shock waves that compress the fuel pellet. At the Matter in Extreme Conditions (MEC) instrument at the Linac Coherent Light Source (LCLS), we utilized an x-ray pulse train with ns separation, an x-ray microscope, and an ultrafast x-ray imaging (UXI) detector to image shock wave interactions with micro-voids. To minimize the high- and low-frequency variations of the captured images, we incorporated principal component analysis (PCA) and image alignment for flat-field correction. After applying these techniques we generated phase and attenuation maps from a 2D hydrodynamic radiation code (xRAGE), which were used to simulate XPCI images that we qualitatively compare with experimental images, providing a one-to-one comparison for benchmarking material performance. Moreover, we implement a transport-of-intensity (TIE) based method to obtain the average projected mass density (areal density) of our experimental images, yielding insight into how defect-bearing ablator materials alter microstructural feature evolution, material compression, and shock wave propagation on ICF-relevant time scales.

4.
Sensors (Basel) ; 21(17)2021 Aug 28.
Article in English | MEDLINE | ID: mdl-34502692

ABSTRACT

Many approaches to time series classification rely on machine learning methods. However, there is growing interest in going beyond black box prediction models to understand discriminatory features of the time series and their associations with outcomes. One promising method is time-series shapelets (TSS), which identifies maximally discriminative subsequences of time series. For example, in environmental health applications TSS could be used to identify short-term patterns in exposure time series (shapelets) associated with adverse health outcomes. Identification of candidate shapelets in TSS is computationally intensive. The original TSS algorithm used exhaustive search. Subsequent algorithms introduced efficiencies by trimming/aggregating the set of candidates or training candidates from initialized values, but these approaches have limitations. In this paper, we introduce Wavelet-TSS (W-TSS) a novel intelligent method for identifying candidate shapelets in TSS using wavelet transformation discovery. We tested W-TSS on two datasets: (1) a synthetic example used in previous TSS studies and (2) a panel study relating exposures from residential air pollution sensors to symptoms in participants with asthma. Compared to previous TSS algorithms, W-TSS was more computationally efficient, more accurate, and was able to discover more discriminative shapelets. W-TSS does not require pre-specification of shapelet length.


Subject(s)
Air Pollution , Algorithms , Humans , Machine Learning , Research Design
5.
J Synchrotron Radiat ; 27(Pt 2): 254-261, 2020 Mar 01.
Article in English | MEDLINE | ID: mdl-32153264

ABSTRACT

Wavefront sensing at X-ray free-electron lasers is important for quantitatively understanding the fundamental properties of the laser, for aligning X-ray instruments and for conducting scientific experimental analysis. A fractional Talbot wavefront sensor has been developed. This wavefront sensor enables measurements over a wide range of energies, as is common on X-ray instruments, with simplified mechanical requirements and is compatible with the high average power pulses expected in upcoming X-ray free-electron laser upgrades. Single-shot measurements were performed at 500 eV, 1000 eV and 1500 eV at the Linac Coherent Light Source. These measurements were applied to study both mirror alignment and the effects of undulator tapering schemes on source properties. The beamline focal plane position was tracked to an uncertainty of 0.12 mm, and the source location for various undulator tapering schemes to an uncertainty of 1 m, demonstrating excellent sensitivity. These findings pave the way to use the fractional Talbot wavefront sensor as a routine, robust and sensitive tool at X-ray free-electron lasers as well as other high-brightness X-ray sources.

6.
J Transl Med ; 18(1): 308, 2020 08 08.
Article in English | MEDLINE | ID: mdl-32771013

ABSTRACT

BACKGROUND: Necrotizing enterocolitis (NEC) is one of the most severe complications in very preterm infants, but there are currently no accepted methods to prevent NEC. Studies have shown that erythropoietin (EPO) has the potential to prevent NEC or improve outcomes of preterm NEC. This study aimed to determine whether recombinant human EPO (rhEPO) could protect against NEC in very preterm infants. METHODS: The study was a prospective randomized clinical trial performed among four NICU centers. A total of 1327 preterm infants with gestational age ≤ 32 weeks were admitted to the centers, and 42 infants were excluded leaving 1285 eligible infants to be randomized to the rhEPO or control group. Infants in the rhEPO group were given 500 IU/kg rhEPO intravenously every other day for 2 weeks, while the control group was given the same volume of saline. The primary outcome was the incidence of NEC in very preterm infants at 36 weeks of corrected gestational age. RESULTS: A total of 1285 infants were analyzed at 36 weeks of corrected age for the incidence of NEC. rhEPO treatment significantly decreased the incidence of NEC (stage I, II and III) (12.0% vs. 17.1%, p = 0.010), especially confirmed NEC (stage II and III) (3.0% vs. 5.4%, p = 0.027). Meanwhile, rhEPO treatment significantly reduced the number of red blood cells transfusion in the confirmed NEC cases (1.2 ± 0.4 vs. 2.7 ± 1.0, p = 0.004). Subgroup analyses showed that rhEPO treatment significantly decreased the incidence of confirmed NEC at gestational age < 28 weeks (p = 0.019), and the incidence of all stages NEC in preterm infants with hemoglobin < 90 g/l (p = 0.000) and 5 min Apgar score > 5 (p = 0.028). CONCLUSION: Repeated low-dose rhEPO treatment is beneficial against NEC in very preterm infants. Trial registration The protocol was registered retrospectively at ClinicalTrials.gov (NCT03919500) on April 18, 2019. https://clinicaltrials.gov/ct2/show/NCT03919500.


Subject(s)
Enterocolitis, Necrotizing , Erythropoietin , Enterocolitis, Necrotizing/drug therapy , Enterocolitis, Necrotizing/prevention & control , Erythropoietin/therapeutic use , Humans , Infant , Infant, Newborn , Infant, Premature , Prospective Studies , Retrospective Studies
7.
Opt Express ; 28(8): 10939-10950, 2020 Apr 13.
Article in English | MEDLINE | ID: mdl-32403615

ABSTRACT

X-ray free electron lasers (XFELs) provide femtosecond high-power x-ray beams with high spatial coherence, resulting in numerous influential discoveries. Diffractive optics allow for the easy manipulation and measurement of an x-ray beam's wavefront and enable the realization of complex designed properties and specifications. For example, phase gratings can be used as x-ray beam splitters to enable beam sharing by multiple end stations or in-situ beam monitoring, including spectrum and wavefront measurements. Wavefront preservation and high efficiency and survivability under high power are requirements for such beam splitters. Diamond is the most suitable choice for phase grating fabrication, due to its high thermal conductivity that enables it to survive high average power XFEL beams. We have fabricated a large area (2×2 mm2) high aspect ratio (13:1) diamond grating on a diamond plate. Testing was performed at 9.5 keV and resulted in a high splitting efficiency (30%). Tunable efficiency was obtained via tilting the grating with respect to the x-ray beam. Wavefront fidelity of the split beams were measured to less than λ/100 using a Talbot wavefront sensor.

8.
J Neurochem ; 150(6): 759-775, 2019 09.
Article in English | MEDLINE | ID: mdl-31188470

ABSTRACT

Hypoxia-inducible factor prolyl 4-hydroxylases (HIF-PHDs) are important targets against oxidative stress. We hypothesized that inhibition HIF-PHD by adaptaquin reduces hypoxic-ischemic brain injury in a neonatal mouse model. The pups were treated intraperitoneally immediately with adaptaquin after hypoxia-ischemia (HI) and then every 24 h for 3 days. Adaptaquin treatment reduced infarction volume by an average of 26.3% at 72 h after HI compared to vehicle alone, and this reduction was more pronounced in males (34.8%) than in females (11.7%). The protection was also more pronounced in the cortex. The subcortical white matter injury as measured by tissue loss volume was reduced by 24.4% in the adaptaquin treatment group, and this reduction was also more pronounced in males (28.4%) than in females (18.9%). Cell death was decreased in the cortex as indicated by Fluoro-Jade labeling, but not in other brain regions with adaptaquin treatment. Furthermore, in the brain injury area, adaptaquin did not alter the number of cells positive for caspase-3 activation or translocation of apoptosis-inducing factor to the nuclei. Adaptaquin treatment increased glutathione peroxidase 4 mRNA expression in the cortex but had no impact on 3-nitrotyrosine, 8-hydroxy-2 deoxyguanosine, or malondialdehyde production. Hif1α mRNA expression increased after HI, and adaptaquin treatment also stimulated Hif1α mRNA expression, which was also more pronounced in males than in females. However, nuclear translocation of HIF1α protein was decreased after HI, and adaptaquin treatment had no influence on HIF1α expression in the nucleus. These findings demonstrate that adaptaquin treatment is neuroprotective, but the potential mechanisms need further investigation. Read the Editorial Highlight for this article on page 645.


Subject(s)
Hypoxia-Inducible Factor-Proline Dioxygenases/antagonists & inhibitors , Hypoxia-Ischemia, Brain/metabolism , Hypoxia-Ischemia, Brain/pathology , Neuroprotective Agents/pharmacology , Pyridines/pharmacology , Quinolines/pharmacology , Animals , Animals, Newborn , Female , Male , Mice , Mice, Inbred C57BL , Oxidative Stress/drug effects , Sex Characteristics
9.
J Synchrotron Radiat ; 25(Pt 4): 1048-1059, 2018 Jul 01.
Article in English | MEDLINE | ID: mdl-29979166

ABSTRACT

Fresnel zone plates used for X-ray nanofocusing face high-aspect-ratio nanofabrication challenges in combining narrow transverse features (for high spatial resolution) along with extended optical modulation along the X-ray beam direction (to improve efficiency). The stacking of multiple Fresnel zone plates along the beam direction has already been shown to offer improved characteristics of resolution and efficiency when compared with thin single zone plates. Using multislice wave propagation simulation methods, here a number of new schemes for the stacking of multiple Fresnel zone plates are considered. These include consideration of optimal thickness and spacing in the axial direction, and methods to capture a fraction of the light otherwise diffracted into unwanted orders, and instead bring it into the desired first-order focus. The alignment tolerances for stacking multiple Fresnel zone plates are also considered.

10.
Opt Express ; 25(3): 1831-1846, 2017 Feb 06.
Article in English | MEDLINE | ID: mdl-29519036

ABSTRACT

We describe an approach to calculating the optical performance of a wide range of nanofocusing X-ray optics using multislice scalar wave propagation with a complex X-ray refractive index. This approach produces results indistinguishable from methods such as coupled wave theory, and it allows one to reproduce other X-ray optical phenomena such as grazing incidence reflectivity where the direction of energy flow is changed significantly. Just as finite element analysis methods allow engineers to compute the thermal and mechanical responses of arbitrary structures too complex to model by analytical approaches, multislice propagation can be used to understand the properties of the real-world optics of finite extent and with local imperfections, allowing one to better understand the limits to nanoscale X-ray imaging.

11.
Int J Biometeorol ; 60(1): 21-32, 2016 Jan.
Article in English | MEDLINE | ID: mdl-25962358

ABSTRACT

Understanding how changing climate and cultivars influence crop phenology and potential yield is essential for crop adaptation to future climate change. In this study, crop and daily weather data collected from six sites across the North China Plain were used to drive a crop model to analyze the impacts of climate change and cultivar development on the phenology and production of winter wheat from 1981 to 2005. Results showed that both the growth period (GP) and the vegetative growth period (VGP) decreased during the study period, whereas changes in the reproductive growth period (RGP) either increased slightly or had no significant trend. Although new cultivars could prolong the winter wheat phenology (0.3∼3.8 days per decade for GP), climate warming impacts were more significant and mainly accounted for the changes. The harvest index and kernel number per stem weight have significantly increased. Model simulation indicated that the yield of winter wheat exhibited increases (5.0∼19.4%) if new cultivars were applied. Climate change demonstrated a negative effect on winter wheat yield as suggested by the simulation driven by climate data only (-3.3 to -54.8 kg ha(-1) year(-1), except for Lushi). Results of this study also indicated that winter wheat cultivar development can compensate for the negative effects of future climatic change.


Subject(s)
Climate Change , Models, Theoretical , Triticum/growth & development , China , Climate , Seasons
12.
Nat Hazards Rev ; 17(1)2016 Feb.
Article in English | MEDLINE | ID: mdl-27499707

ABSTRACT

The abundant research examining aspects of social-ecological resilience, vulnerability, and hazards and risk assessment has yielded insights into these concepts and suggested the importance of quantifying them. Quantifying resilience is complicated by several factors including the varying definitions of the term applied in the research, difficulties involved in selecting and aggregating indicators of resilience, and the lack of empirical validation for the indices derived. This paper applies a new model, called the resilience inference measurement (RIM) model, to quantify resilience to climate-related hazards for 52 U.S. counties along the northern Gulf of Mexico. The RIM model uses three elements (exposure, damage, and recovery indicators) to denote two relationships (vulnerability and adaptability), and employs both K-means clustering and discriminant analysis to derive the resilience rankings, thus enabling validation and inference. The results yielded a classification accuracy of 94.2% with 28 predictor variables. The approach is theoretically sound and can be applied to derive resilience indices for other study areas at different spatial and temporal scales.

13.
J Opt Soc Am A Opt Image Sci Vis ; 32(11): 2074-81, 2015 Nov 01.
Article in English | MEDLINE | ID: mdl-26560922

ABSTRACT

When calculating the focusing properties of cylindrically symmetric focusing optics, numerical wave propagation calculations can be carried out using the quasi-discrete Hankel transform (QDHT). We describe here an implementation of the QDHT where a partial transform matrix can be stored to speed up repeated wave propagations over specified distances, with reduced computational memory requirements. The accuracy of the approach is then verified by comparison with analytical results, over propagation distances with both small and large Fresnel numbers. We then demonstrate the utility of this approach for calculating the focusing properties of Fresnel zone plate optics that are commonly used for x-ray imaging applications and point to future applications of this approach.

14.
Opt Express ; 22(23): 28142-53, 2014 Nov 17.
Article in English | MEDLINE | ID: mdl-25402054

ABSTRACT

Focusing efficiency of Fresnel zone plates (FZPs) for X-rays depends on zone height, while the achievable spatial resolution depends on the width of the finest zones. FZPs with optimal efficiency and sub-100-nm spatial resolution require high aspect ratio structures which are difficult to fabricate with current technology especially for the hard X-ray regime. A possible solution is to stack several zone plates. To increase the number of FZPs within one stack, we first demonstrate intermediate-field stacking and apply this method by stacks of up to five FZPs with adjusted diameters. Approaching the respective optimum zone height, we maximized efficiencies for high resolution focusing at three different energies, 10, 11.8, and 25 keV.


Subject(s)
Lenses , Refractometry/instrumentation , Scattering, Radiation , X-Ray Diffraction/instrumentation , Equipment Design , X-Rays
15.
Article in English | MEDLINE | ID: mdl-25401372

ABSTRACT

AIMS: To explore the clinical characteristics and treatment of malignant minor salivary gland carcinomas of the larynx. METHODS: Clinical patient information regarding presentation, pathology, treatment and outcome was obtained through a review of patient charts. RESULTS: Malignant minor salivary carcinomas in the larynx were confirmed pathologically in 15 patients (11 males, 4 females) between 2003 and 2010 in our hospital; 6 patients had mucoepidermoid carcinoma (MEC; 40%), 6 had adenoid cystic carcinoma (ACC; 40%) and 3 had adenocarcinoma (20%). The most common tumour location was the subglottis (60%), followed by the supraglottis (33%). In total, 13 patients underwent surgery, of which 10 (77%) had positive/insufficient resection margins. The mean follow-up time was 42.3 months, with a range of 8-129 months. The 3- and 5-year overall survival rates were 46.7 and 20%, respectively. CONCLUSION: Malignant minor salivary gland carcinoma of the larynx is a rare disease that showed male predominance in our study. The carcinomas were most often localised in the subglottic region, and the most common histological types were ACC and MEC. Wide-margin surgery with postoperative radiotherapy is advocated. The overall prognosis is poor compared to squamous cell carcinomas of the same location and tumour stage.


Subject(s)
Carcinoma, Squamous Cell/pathology , Laryngeal Neoplasms/pathology , Salivary Gland Neoplasms/pathology , Adult , Aged , Aged, 80 and over , Carcinoma, Squamous Cell/therapy , Female , Humans , Laryngeal Neoplasms/therapy , Male , Middle Aged , Prognosis , Salivary Gland Neoplasms/therapy , Salivary Glands, Minor/pathology , Survival Analysis
16.
Polymers (Basel) ; 16(7)2024 Apr 08.
Article in English | MEDLINE | ID: mdl-38611276

ABSTRACT

A set of polymer composite bolted T-joints with a novel configuration consisting of an internal skeleton and external skin was fabricated using a prepreg-RTM co-curing molding process. Experiments were conducted to study their mechanical properties under a bending load. A finite element model with a polymer resin area between the skin and skeleton was established and verified by the experimental results. Then, the damage propagation process and failure mechanism of the joint and the influence of three factors related to the layer characteristics of the skin and skeleton were investigated by the validated models. The results show that the bending stiffness and the yield limit load of the novel composite T-joint are 0.81 times and 1.65 times that of the 2A12 aluminum T-joint, respectively, while at only 55.4% of its weight. The damage of the joint is initiated within the resin area and leads to the degradation of the joint's bending performance. The preferred stacking sequence of the skeleton is [0/+45/90/-45]ns when primarily subjected to bending loads. The decrease in the bending performance is within 5% of the inclining angle of the skeleton, less than 12 degrees. The more 90° layers in the skin, the better the bending performance of the joints, while the more 0° layers, the poorer the bending performance.

17.
Children (Basel) ; 11(4)2024 Mar 22.
Article in English | MEDLINE | ID: mdl-38671597

ABSTRACT

This study investigates the well-being of primary caregivers responsible for orphaned and vulnerable children. Well-being is defined as overall wellness, happiness, and satisfaction. Through mixed methods case studies and purposive sampling, we analyzed data from the Ziway Food for the Hungry Ethiopia program in 2017. Our explanatory analytic approach highlighted issues including resource constraints, chronic illnesses, and community challenges faced by the respondents. Nonetheless, spiritual well-being emerged as a crucial factor for their coping mechanisms. The findings underscore that critical well-being deficiencies require immediate attention. Strategies should prioritize financial and emotional support, emphasizing community capital to enhance the well-being of primary caregivers.

18.
J Anim Sci ; 2024 Jul 20.
Article in English | MEDLINE | ID: mdl-39031018

ABSTRACT

The present study aimed to investigate the impact of initiating alfalfa supplementation at either 14 or 42 days of age on growth performance, blood parameters, rumen tissue gene expression, and epithelial microbiota in pre-weaning lambs. A total of 42 seven-day-old male Hu lambs (3.88 ± 0.92 kg) were selected for this study. After 7 d of adjustment period, six lambs were slaughtered at 14 d of age to establish a baseline control. The remaining 36 lambs were randomly allocated to two treatment groups, every three lambs were considered a unit, including fed milk replacer, starter pellets, and either alfalfa hay fed at 14 (EAF) or 42 d of age (LAF). Body weight and feed intake were recorded for lamb until 70 d of age. Blood samples, rumen tissue samples, and epithelial microbiota samples were collected from the lambs at 42, 56, and 70 d of age. The results indicated that average daily gain, starter intake, and total dry matter intake were greater in the EAF group compared to the LAF group from 14 to 42 d of age (P < 0.01), but no significant differences from 43 to 70 d of age or during the entire trial. Treatment and age interactively affected the alfalfa intake (P = 0.02) from 43 to 70 d of age. The concentration of serum immunoglobulin A (IgA) (P < 0.01) and the expression of the rumen gene insulin-like growth factor 1 (P < 0.01) were greater in the EAF group compared to the LAF group at 42 d of age. Furthermore, the concentrations of alkaline phosphatase (P = 0.03), albumin (P < 0.01), total protein (P = 0.03), urea (P = 0.04), lipopolysaccharide (P < 0.01), ß-hydroxybutyric acid (P = 0.02), interleukin-1ß (IL-1ß) (P < 0.01), IL-4 (P < 0.01), and tumor necrosis factor α (P < 0.01) were affected by age. The abundance of Prevotella was lower (P < 0.05), whereas Megasphaera (P < 0.05) was greater in the EAF group compared to the LAF group at 42 d of age. The early addition of alfalfa promotes rumen epithelial microbiota colonization. In conclusion, this study demonstrated that alfalfa provision at 14 d of age promotes growth performance in lambs, but this effect disappeared at 43 to 70 d of age. Moreover, provision of alfalfa at 14 d of age enhances the immune response, promotes rumen tissue cell proliferation, and affects dynamical changes of rumen epithelial microbiota. Meanwhile, our findings showed that the rumen undergoes significant physiological challenges during the transition from a liquid diet to a solid diet.

19.
Front Microbiol ; 15: 1380322, 2024.
Article in English | MEDLINE | ID: mdl-38784814

ABSTRACT

The establishment of the rumen microbiota plays an important role in the rumen development. However, little is known about the effects of alfalfa supplementation time on rumen microbiota establishment. Here, a total of 42 Hu lambs, seven-day-old, were chosen for the study. After a week of adjustment, six lambs were sacrificed to establish a baseline. The remaining 36 lambs were randomly split into two groups: one receiving alfalfa hay at 14 days (EAF), the other at 42 days (LAF), both groups received milk replacer and starter pellets. Introducing alfalfa at 14 days of age significantly improved total dry matter intake between 28 and 42 days (p = 0.04) and average daily gain from both 14 to 28 days (p = 0.04) and 28 to 42 days (p < 0.01), but this effect disappears from 56 to 70 days (p > 0.05). At 42 days, the abundances of Naganishia, Ascochyta, and Neosetophoma in the EAF group were significantly higher (p < 0.05) than those in the LAF group (17.8% vs. 3.97, 10.89% vs. 1.77, and 1.27% vs. 0.09%, respectively). At 56 days, the abundances of Ascochyta, Wallemia, and Aspergillus in the EAF group were significantly lower (p < 0.05) than in the LAF group (3.53% vs. 16.40, 8.78% vs. 18.89, and 2.14% vs. 4.69%). At 70 days, Aspergillus abundance in the EAF group was significantly higher (p < 0.05) than in the LAF group (2.69% vs. 0.85%). The LEfSe analysis showed that Methanobrevibacter_smithii was the archaeal biomarker at 14 days in both groups. Methanobrevibacter_sp_AbM4 was enriched at 56 days in the LAF group. Compared to the LAF group, the specific fungal biomarkers in the EAF group included Sporobolomyces and Bullera at 14 days, Naganishia, Didymella, Cleistothelebolus, and Alloleptosphaeria at 42 days, Ascochyta, Neoascochyta, and Alfaria at 70 days. Correlation analysis results showed strong patterns of association both within and between archaea and fungi, which were influenced by alfalfa supplementation time. In summary, alfalfa supplementation at 14 days of age promotes the growth performance of lambs before weaning, and alfalfa supplementation timing significantly affects rumen archaeal and fungal communities and dynamical changes.

20.
J Chem Theory Comput ; 20(11): 4921-4938, 2024 Jun 11.
Article in English | MEDLINE | ID: mdl-38747149

ABSTRACT

The field of computer-aided synthesis planning (CASP) has witnessed significant growth in recent years. Still, many CASP programs rely on large data sets to train neural networks, resulting in limitations due to the data quality and prior knowledge from chemists. In response, we propose Retrosynthesis Zero (ReSynZ), a reaction template-based method that combines Monte Carlo Tree Search with reinforcement learning inspired by AlphaGo Zero. Unlike other single-step reaction template-based CASP methods, ReSynZ takes complete synthesis paths for complex molecules, determined by reaction rules, as input for training the neural network. ReSynZ enables neural networks trained with relatively small reaction data sets (tens of thousands of data) to generate multiple synthesis pathways for a target molecule and suggest possible reaction conditions. On multiple data sets of molecular retrosynthesis, ReSynZ demonstrates excellent predictive performance compared to existing algorithms. The advantages, such as self-improving model features, flexible reward settings, the potential to surpass human limitations in chemical synthesis route planning, and others, make ReSynZ a valuable tool in chemical synthesis design.

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