Deep learning for determining pure isotropic proton spectra from solidstate spectra

Recently,an article on ^(1)H solid-state NMR spectra was published,in which the authors proposed a deep learning approach to infer the pure isotropic proton NMR spectra obtained at an infinite magic angle spinning(MAS)rate.This approach even allowed to obtain,by far,the best resolved ^(1)H spectra of molecular solids[1](https://doi.org/10.1002/anie.202216607).Deep learning based artificial intelligence is developing rapidly,and its application is deepening.Currently,there are many applications of deep learning in the field of magnetic resonance,such as the reconstruction of the under-sampled multidimensional spectra[2-4],the deconvolution of two-dimensional NMR spectra[5]and noise suppression and weak peak retrial[6],etc.

Effect of fermented Rosa roxburghii Tratt fruit juice on gut microbiota in a dextran sulfate sodium-induced colitis mouse model

This study mainly investigated the regulatory effect of Rosa roxburghii Tratt fruit juice fermented by Lacticaseibacillus paracasei SR10-1(LAB-RRTJ)on modulating gut microbiota in dextran sulfate sodium(DSS)-induced ulcerative colitis in mice.Compared to control group,DSS induction decreased body weight of mice,indexes of Shannon,Simpson,Chao1 and Faith_pd,and increased disease activity index(DAI)and levels of interleukin 1β(IL-1β),IL-6,tumor necrosis factorα(TNF-α)and interferon-γ(IFN-γ);And this induction also led to an increase in Proteobacteria,Verrucomicrobia and Actinobacteria at phylum level,harmful bacterial species richness at genus level,and relative richness of S.sciuri,Desulfovibrio C21_c20,R.gnavus and Akkermansia muciniphila at species level,and a decrease in Firmicutes at phylum level and relative richness of B.acidifaciens in mice.LAB-RRTJ increased body weight of mice with DSS induced ulcerative colitis(UC)and indexes of Shannon,Simpson,Chao1 and Faith_pd,reduced DAI and the content of four infl ammatory factors and improved gut microbiota imbalance in DSS induced UC mice.Besides,the number of operational taxonomic units(OTUs)increased,α-diversity andβ-diversity were restored and similar to those in mice in the control group after LAB-RRTJ treatment.Compared with the positive drug treatment group,LAB-RRTJ has a better effect on regulating gut microbiota diversity in colitis mice.Correlation analysis showed that infl ammatory factors were positively correlated with harmful bacteria and negatively correlated with beneficial bacteria which commonly found in some colitis mice.Taken together,our study demonstrated that LAB-RRTJ could alleviate DSS-induced colitis in mice through the modulation of infl ammatory cytokines and gut microbiota composition.

Tunable spectral continuous shift of high-order harmonic generation in atoms by a plasmon-assisted shaping pulse

We delve into the phenomenon of high-order harmonic generation within a helium atom under the influence of a plasmon-assisted shaping pulse.Our findings reveal an intriguing manipulation of the frequency peak position in the harmonic emission by adjusting the absolute phase parameter within the frequency domain of the shaping pulse.This phenomenon holds potential significance for experimental setups necessitating precisely tuned single harmonics.Notably,we observe a modulated shift in the created harmonic photon energy,spanning an impressive range of 1.2 eV.This frequency peak shift is rooted in the asymmetry exhibited by the rising and falling edges of the laser pulse,directly influencing the position of the peak frequency emission.Our study quantifies the dependence of this tuning range and the asymmetry of the laser pulse,offering valuable insights into the underlying mechanisms driving this phenomenon.Furthermore,our investigation uncovers the emergence of semi-integer order harmonics as the phase parameter is altered.We attribute this discovery to the intricate interference between harmonics generated by the primary and secondary return cores.This observation introduces an innovative approach for generating semi-integer order harmonics,thus expanding our understanding of high-order harmonic generation.Ultimately,our work contributes to the broader comprehension of complex phenomena in laser-matter interactions and provides a foundation for harnessing these effects in various applications,particularly those involving precise spectral control and the generation of unique harmonic patterns.

Identification of key genes regulating the synthesis of quercetin derivatives in Rosa roxburghii through integrated transcriptomics and metabolomics

Rosa roxburghii fruit is rich in flavonoids, but little is known about their biosynthetic pathways. In this study, we employed transcriptomics and metabolomics to study changes related to the flavonoids at five different stages of R. roxburghii fruit development. Flavonoids and the genes related to their biosynthesis were found to undergo significant changes in abundance across different developmental stages, and numerous quercetin derivatives were identified. We found three gene expression modules that were significantly associated with the abundances of the different flavonoids in R. roxburghii and identified three structural UDP-glycosyltransferase genes directly involved in the synthesis of quercetin derivatives within these modules. In addition, we found that RrBEH4, RrLBD1 and RrPIF8could significantly increase the expression of downstream quercetin derivative biosynthesis genes. Taken together,these results provide new insights into the metabolism of flavonoids and the accumulation of quercetin derivatives in R. roxburghii.

Wavelength calibration and spectral analysis of vacuum ultraviolet spectroscopy in EAST

A vacuum ultraviolet(VUV)spectroscopy with a focal length of 1 m has been engineered specifically for observing edge impurity emissions in Experimental Advanced Superconducting Tokamak(EAST).In this study,wavelength calibration for the VUV spectroscopy is achieved utilizing a zinc lamp.The grating angle and charge-coupled device(CCD)position are carefully calibrated for different wavelength positions.The wavelength calibration of the VUV spectroscopy is crucial for improving the accuracy of impurity spectral data,and is required to identify more impurity spectral lines for impurity transport research.Impurity spectra of EAST plasmas have also been obtained in the wavelength range of 50–300 nm with relatively high spectral resolution.It is found that the impurity emissions in the edge region are still dominated by low-Z impurities,such as carbon,oxygen,and nitrogen,albeit with the application of fulltungsten divertors on the EAST tokamak.

Core level excitation spectra of La and Mn ions in LaMnO3

Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic properties.In this paper,the M-edge spectra of La ions and the M-edge,L-edge,and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects.We analyze spectral shapes,identify peak origins,and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically.It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state,while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions.Furthermore,the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+is 90%and Mn4+is 10%.This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.

Mechanism of Rosae Rugosae Flos flavonoids in the treatment of hyperlipidemia and optimization of extraction process based on network pharmacology

This study aims to identify a natural plant chemical with hypolipidemic effects that can be used to treat high cholesterol without adverse reactions.Through network pharmacology screening,it was found that Rosae Rugosae Flos(RF)flavonoids had potential therapeutic effects on hyperlipidemia and its mechanism of action was discussed.TCMSP and GeneCards databases were used to obtain active ingredients and disease targets.Venn diagrams were drawn to illustrate the findings.The interaction network diagram was created using Cytoscape 3.8.0 software.The PPI protein network was constructed using String.GO and KEGG enrichment analysis was performed using Metascape.The results revealed 2 active flavonoid ingredients and 60 potential targets in RF.The key targets,including CCL2,PPARG,and PPARA,were found to play a role in multiple pathways such as the AGE-RAGE signaling pathway,lipid and atherosclerosis,and cancer pathway in diabetic complications.The solvent extraction method was optimized for efficient flavonoid extraction based on network pharmacology prediction results.This was achieved through a single factor and orthogonal test,resulting in an optimum process with a reflux time of 1.5 h,a solid-liquid ratio of 1:13 g/mL,and an ethanol concentration of 50%.

Exploring the mechanism of Crocus sativus and Rosa rugosa for the treatment of coronary heart disease based on network pharmacology and molecular docking

Coronary atherosclerotic heart disease(CHD)is the main type of cardiovascular disease.The efficacy of Uyghur drug compound Saffron formula in CHD has been clinically proven.However,the underlying mechanism remains unclear.In this study,researchers investigated the active ingredients and mechanism of action of Crocus sativus and Rosa rugosa in the treatment of CHD by network pharmacology and molecular docking techniques,collected target information with the help of TCMSP,GEO,GeneCards,and other databases,constructed protein-protein interaction(PPI)network diagrams by STRING database,performed GO and KEGG pathway enrichment analysis on common targets,and finally molecularly docked the active ingredients with core targets.C.sativus-R.rugosa have a variety of polyphenol compounds,a total of 12 active ingredients,including quercetin and kaempferol,were screened.The first three targets intersected with the core targets of CHD as AKT1,TNF,and IL-1B.Enrichment results of KEGG pathway showed that C.sativus-R.rugosa against CHD involved atherosclerosis pathways.The molecular docking results showed that quercetin and kaempferol were well bound to the core targets,and it was speculated that these components might be the main active ingredients for the treatment of CHD.The potential mechanism of action of C.sativus-R.rugosa for the treatment of coronary heart disease was initially revealed.

Polysaccharide extract from Rosa laevigata fruit attenuates inflammatory obesity by targeting redox balance and gut interface in high-fat diet-fed rats

Low-molecular-weight polysaccharides(RLPs)extracted from Rosa laevigata fruits showed multiple biofunctions in Asia.This study aimed to investigate its anti-inflammatory obesity effect in high-fat dietfed rats and further elucidated the underlying molecular mechanism by multi-omics methods.The results showed that RLPs administration had significantly restored immune organ indexes and reduced body weight gain.RNA-seq revealed that the effect of RLPs was partially attributed to its regulation on PPARs signaling by increasing the expressions of Scd,Acox3 and Hmgcs2,and on other redox-related pathways by decreasing the expressions of Cyp2 e1,Il1-r1 and Lbp.Moreover,16 S rRNA sequencing coupled with metagenome sequencing showed that RLPs had significantly reduced the ratio of Firmicutes/Bacteroidetes from 8.01 to2.37,and significantly increased the relative abundances of Alistipes,Prevotella,and Akkermansia from 0.36%,1.10%and 2.61%to 0.65%,2.37%and 4.42%,respectively.Spearman correlation analysis result indicated that the abundances of Lachnospiraceae,Prevotella and Bacteroidales were significantly negatively correlated with obesity phenotype,liver function and inflammatory factors.These results revealed that RLPs exerted significant anti-inflammatory obesity property partially via regulation on gut microbiota interface and the redox balance.Therefore,RLPs could be a promising functional food resource with the potential for redox imb alance-related diseases chemoprevention.

Structural characteristics,anticoagulant and antithrombotic mechanism of a novel polysaccharide from Rosa Chinensis Flos

This is the first report on a polysaccharide(RCJ2-Ib)isolated from Rosa Chinensis Flos.RCJ2-Ib was obtained through the extraction with water,precipitation with ethanol,separation with DEAE-52 column and purification with DEAE-Sepharose Fast Flow column and Sephadex G100 column.GC,FT-IR and NMR analyses revealed that RCJ2-Ib(3.3 k Da)was a 1,4-linked polymannuronic acid containing substantialβ-Danomers units.The anticoagulant effect of RCJ2-Ib evaluated by using rabbit ear venous blood and an acute blood stasis rat model showed that RCJ2-Ib had obvious anticoagulant activity in regulating endogenous and exogenous coagulation pathways and reducing serum thromboxane B2 and endothelin-1.In addition,RCJ2-Ib could also increase the number of Lactobacillus and Escherichia coli.As a result,RCJ2-Ib has the potential to inhibit thrombosis and maintain the intestinal environment.

Measured load spectra of the bearing in high-speed train gearbox under different gear meshing conditions

The load spectrum is a crucial factor for assess-ing the fatigue reliability of in-service rolling element bear-ings in transmission systems.For a bearing in a high-speed train gearbox,a measurement technique based on strain detection of bearing outer ring was used to instrument the bearing and determine the time histories of the distributed load in the bearing under different gear meshing conditions.Accordingly,the load spectrum of the total radial load car-ried by the bearing was compiled.The mean value and class interval of the obtained load spectrum were found to vary non-monotonously with the speed and torque of gear mesh-ing,which was considered to be caused by the vibration of the shaft and the bearing cage.As the realistic service load input of bearing life assessment,the measured load spectrum under different gear meshing conditions can be used to pre-dict gearbox bearing life realistically based on the damage-equivalent principle and actual operating conditions.

Multi-foci metalens for spectra and polarization ellipticity recognition and reconstruction

Multispectral and polarized focusing and imaging are key functions that are vitally important for a broad range of optical applications.Conventional techniques generally require multiple shots to unveil desired optical information and are implemented via bulky multi-pass systems or mechanically moving parts that are difficult to integrate into compact and integrated optical systems.Here,a design of ultra-compact transversely dispersive metalens capable of both spectrum and polarization ellipticity recognition and reconstruction in just a single shot is demonstrated with both coherent and incoherent light.Our design is well suited for integrated and high-speed optical information analysis and can significantly reduce the size and weight of conventional devices while simplifying the process of collecting optical information,thereby promising for various applications,including machine vision,minimized spectrometers,material characterization,remote sensing,and other areas which require comprehensive optical analysis.

Detection of Rice Yellow Mottle at the Asymptomatic Stage by Hyperspectral Fluorescence and Reflectance Spectroscopies

Rice yellow mottle is considered the most destructive disease threatening rice production in Africa. Early detection of this infection in rice is essential to limit its expansion and proliferation. However, there is no research devoted to the spectral detection of rice yellow mottle virus (RYMV) infection, especially in the asymptomatic or early stages. This work proposes the use of hyperspectral fluorescence and reflectance data at leaf level for the detection of this disease in asymptomatic stages. A greenhouse experiment was therefore conducted to collect hyperspectral fluorescence and reflectance data at different stages of infection. These data allowed to calculate nine vegetation indices: one from fluorescence spectra and eight from reflectance spectra. A t-test made it possible to identify, from the second day after infection, four relevant reflectance vegetation indices to discriminate healthy leaves from those infected: these are Photochemical Reflectance Index (PRI), Transformed Chlorophyll Absorption in Reflectance Index (TCARI), Structure Intensive Pigment Index (SIPI) and Simple Ratio Pigment Index (SRPI). The fluorescence index was less sensitive in detecting infection. The four significant vegetation indices for the detection of RYMV were then used to build and evaluate models for discriminating plants according to their health status by the supervised classification of support vector machine (SVM) at different stages of infection. The maximum overall accuracy is 92.5% six days after inoculation (6 DAI). The sixth day after inoculation would be the adequate day to detect RYMV. This plants discrimination was validated by the mean reflectance spectra and by the histograms showing the differences between the average reflectance vegetation indices values of the two types of plants. Our results demonstrate the feasibility of differentiating RYMV-infected samples. They suggest that support vector machine learning models could be developed to diagnose RYMV-infected plants based on vegetation indices derived from spectral profiles at early stages of disease development.

Predicting nitrogen use efficiency,nitrogen loss and dry matter intake of individual dairy cows in late lactation by including mid‑infrared spectra of milk samples

Background Nitrate leaching to groundwater and surface water and ammonia volatilization from dairy farms have negative impacts on the environment.Meanwhile,the increasing demand for dairy products will result in more pollution if N losses are not controlled.Therefore,a more efficient,and environmentally friendly production system is needed,in which nitrogen use efficiency(NUE)of dairy cows plays a key role.To genetically improve NUE,extensively recorded and cost-effective proxies are essential,which can be obtained by including mid-infrared(MIR)spectra of milk in prediction models for NUE.This study aimed to develop and validate the best prediction model of NUE,nitrogen loss(NL)and dry matter intake(DMI)for individual dairy cows in China.Results A total of 86 lactating Chinese Holstein cows were used in this study.After data editing,704 records were obtained for calibration and validation.Six prediction models with three different machine learning algorithms and three kinds of pre-processed MIR spectra were developed for each trait.Results showed that the coefficient of determination(R2)of the best model in within-herd validation was 0.66 for NUE,0.58 for NL and 0.63 for DMI.For external validation,reasonable prediction results were only observed for NUE,with R2 ranging from 0.58 to 0.63,while the R2 of the other two traits was below 0.50.The infrared waves from 973.54 to 988.46 cm−1 and daily milk yield were the most important variables for prediction.Conclusion The results showed that individual NUE can be predicted with a moderate accuracy in both within-herd and external validations.The model of NUE could be used for the datasets that are similar to the calibration dataset.The prediction models for NL and 3-day moving average of DMI(DMI_a)generated lower accuracies in within-herd validation.Results also indicated that information of MIR spectra variables increased the predictive ability of models.Additionally,pre-processed MIR spectra do not result in higher accuracy than original MIR spectra in the external validation.These models will be applied to large-scale data to further investigate the genetic architecture of N efficiency and further reduce the adverse impacts on the environment after more data is collected.

Spectra-assisted laser focusing in quantitative analysis of laser-induced breakdown spectroscopy for copper alloys

Laser-induced breakdown spectroscopy(LIBS)is a capable technique for elementary analysis,while LIBS quantitation is still under development.In quantitation,precise laser focusing plays an important role because it ensures the distance between the laser and samples.In the present work,we employed spectral intensity as a direct way to assist laser focusing in LIBS quantitation for copper alloys.It is found that both the air emission and the copper line could be used to determine the position of the sample surface by referencing the intensity maximum.Nevertheless,the fine quantitation was only realized at the position where the air emission(e.g.O(I)777.4 nm)reached intensity maximum,and also in this way,a repeatable quantitation was successfully achieved even after 120 days.The results suggested that the LIBS quantitation was highly dependent on the focusing position of the laser,and spectra-assisted focusing could be a simple way to find the identical condition for different samples’detection.In the future,this method might be applicable in field measurements for LIBS analysis of solids.

Four-Electron Systems in the Impurity Hubbard Model. Second Triplet State. Spectra of the System in the ν-Dimensional Lattice Zν

We consider an energy operator of four-electron system in the Impurity Hubbard model with a coupling between nearest-neighbors. The spectrum of the systems in the second triplet state in a ν-dimensional lattice is investigated. For investigation the structure of essential spectra and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model, for which the momentum representation is convenient. In addition, we used the tensor products of Hilbert spaces and tensor products of operators in Hilbert spaces and described the structure of essential spectrum and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model for the second triplet state of the system. The investigations show that the essential spectrum of the system consists of the union of no more than sixteen segments, and the discrete spectrum of the system consists of no more than eleven eigenvalues.

Time-resolved K-shell x-ray spectra of nanosecond laser-produced titanium tracer in gold plasmas

A study of a nanosecond laser irradiation on the titanium-layer-buried gold planar target is presented. The timeresolved x-ray emission spectra of titanium tracer are measured by a streaked crystal spectrometer. By comparing the simulated spectra obtained by using the FLYCHK code with the measured titanium spectra, the temporal plasma states, i.e.,the electron temperatures and densities, are deduced. To evaluate the feasibility of using the method for the characterization of Au plasma states, the deduced plasma states from the measured titanium spectra are compared with the Multi-1D hydrodynamic simulations of laser-produced Au plasmas. By comparing the measured and simulated results, an overall agreement for the electron temperatures is found, whereas there are deviations in the electron densities. The experiment–theory discrepancy may suggest that the plasma state could not be well reproduced by the Multi-1D hydrodynamic simulation, in which the radial gradient is not taken into account. Further investigations on the spectral characterization and hydrodynamic simulations of the plasma states are needed. All the measured and FLYCHK simulated spectra are given in this paper as datasets. The datasets are openly available at http://www.doi.org/10.57760/sciencedb.j00113.00032.

无籽刺梨及其近缘种叶绿体基因组序列比较分析

【目的】探讨无籽刺梨及其近缘种之间的系统发育关系,为蔷薇属植物后期分子鉴定和群体遗传研究奠定基础。【方法】从NCBI数据库下载了6种植物的叶绿体基因组序列,包括无籽刺梨和其近缘种。利用生物信息学方法对这些基因组序列进行了研究,包括基因组结构、重复序列、高变区序列以及基于叶绿体全基因组序列的系统发育关系。【结果】6种植物的叶绿体基因组呈环状四分体结构,其长度为156561~156749 bp,平均GC含量均为37.2%,且6种植物基因组的反向重复(inverted repeat,IR)区未表现出明显的扩张和收缩。在对蔷薇属植物叶绿体基因组序列进行比较分析时,筛选出了7个高变区序列,包括trnK-trnQ、psbM-trnY、ycf3-rps4、rps4-trnL、psbE-petG、rpl16 intron和ycf1。这些序列可作为候选标记,用于进一步研究蔷薇属植物的系统发育。同时,利用叶绿体全基因组序列重建了蔷薇属植物的系统发育树。结果表明,无籽刺梨和刺梨是独立的2个种类,其中无籽刺梨与贵州缫丝花有较近的亲缘关系,而刺梨与单瓣缫丝花有较近的亲缘关系。【结论】无籽刺梨及其近缘种之间叶绿体基因组结构高度相似,单拷贝区核苷酸多样性高于重复区。

Diagnostics of laser-induced plasma on carbon-based polymer material using atomic and molecular emission spectra

Time-integrated optical emission analysis of laser-induced plasma on Teflon is presented.Plasma was induced under atmospheric pressure air using transversely excited atmospheric CO_(2) laser pulses.Teflon is a C-based polymer that is,among other things,interesting as a substrate for laser-induced breakdown spectroscopy analysis of liquid samples.This study aimed to determine the optimal experimental conditions for obtaining neutral and ionized C spectral lines and C2 and CN molecular band emission suitable for spectrochemical purposes.Evaluation of plasma parameters was done using several spectroscopic techniques.Stark profiles of appropriate C ionic lines were used to determine electron number density.The ratio of the integral intensity of ionic-to-atomic C spectral lines was used to determine the ionization temperature.A spectral emission of C2 Swan and CN violet bands system was used to determine the temperature of the colder,peripheral parts of plasma.We critically analyzed the use of molecular emission bands as a tool for plasma diagnostics and suggested methods for possible improvements.

基于密度泛函理论对团簇CrPS_(4)的光谱分析

为快速、高效得到物质的谱图数据,利用计算化学方法,根据拓扑学原理,利用密度泛函理论,对团簇CrPS_(4)10种优化构型的红外光谱、拉曼光谱、偶极矩以及极化率进行了分析,并利用构型2^((4))的理论红外谱图与前人所得实际光谱图进行了对比。结果显示:CrPS_(4)红外光谱的波峰大致分布在300~700 cm^(-1)范围内,拉曼光谱的波峰范围主要分布在200~700 cm^(-1)范围内;团簇CrPS_(4)振动形式为伸缩振动时,其对入射光的吸收强度较大;在频率较低的波段,CrPS_(4)更易发生红外吸收,在频率较高的波段,更易发生拉曼散射;总偶极矩的排列顺序为2^((2))>6^((4))>4^((2))>3^((2))>3^((4))>4^((4))>1^((2))>2^((4))>5^((4))>1^((4)),偶极矩越大,红外活性越强;极化率大小关系满足5^((4))<1^((4))<6^((4))<4^((4))<3^((4))<1^((2))<2^((4))<2^((2))<3^((2))<4^((2)),极化率越大,拉曼活性越强;所有构型的3大主轴中,XX轴的极化率均大于YY轴与ZZ轴;构型2^((4))的理论光谱图与实际结果对比发现,两者光谱图波峰频率基本吻合,实验与理论分析互为补充。