Pure Ion Chromatograms Combined with Advanced Machine Learning Methods Improve Accuracy of Discriminant Models in LC–MS-Based Untargeted Metabolomics

Untargeted metabolomics based on liquid chromatography coupled with mass spectrometry (LC–MS) can detect thousands of features in samples and produce highly complex datasets. The accurate extraction of meaningful features and the building of discriminant models are two crucial steps in the data analysis pipeline of untargeted metabolomics. In this study, pure ion chromatograms were extracted from a liquor dataset and left-sided colon cancer (LCC) dataset by K-means-clustering-based Pure Ion Chromatogram extraction method version 2.0 (KPIC2). Then, the nonlinear low-dimensional embedding by uniform manifold approximation and projection (UMAP) showed the separation of samples from different groups in reduced dimensions. The discriminant models were established by extreme gradient boosting (XGBoost) based on the features extracted by KPIC2. Results showed that features extracted by KPIC2 achieved 100% classification accuracy on the test sets of the liquor dataset and the LCC dataset, which demonstrated the rationality of the XGBoost model based on KPIC2 compared with the results of XCMS (92% and 96% for liquor and LCC datasets respectively). Finally, XGBoost can achieve better performance than the linear method and traditional nonlinear modeling methods on these datasets. UMAP and XGBoost are integrated into KPIC2 package to extend its performance in complex situations, which are not only able to effectively process nonlinear dataset but also can greatly improve the accuracy of data analysis in non-target metabolomics.     

A new type of multiple-lump and interaction solution of the Kadomtsev–Petviashvili I equation

Nonlinear Dynamics - In this paper, the solution in the form of Grammian of the Kadomtsev–Petviashvili I equation is employed to investigate a new type of multiple-lump solution. The bound...     

圆筒形半透明介质内非稳态复合导热与辐射的研究

本文研究细长电加热体在圆筒形半透明介质中的温度响应，通过对控制非稳态导热与辐射复合传热过程的积分-微分方程直接进行数值求解，分析了热辐射对内部径向热流及温度变化的影响．模拟计算结果对热线法测量半透明介质导热系数的研究具有理论指导意义。     

陶瓷/VDF-TrFE 0-3型铁电复合物的三阶非线性介电系数

在自建的非线性介电测试装置上测得了Ｐ笔ＶＤＦ－ＴｒＦＥ共聚物形成的０－３型铁电复合物厚片的三阶非线性介电系数ε３。研究发现,三种复合物的ε３都随陶瓷组分含量的上升而增大,测试场强升高,测得的ε３值减小,但对高陶瓷含量（Φ〉０．０４）的ＢＴ／ＶＤＦ－ＴｒＦＥ和ＰＺ／ＶＤＦ－ＴｒＦＥ复合物则在６ＭＶ／ｍ场强下出现极小值,二相都被预极化的复合物小于仅陶瓷相被预极化的ε３值,ＰＺＴ／ＶＤＦ－ＴｒＦＥ复合物     

Dynamic Properties for a Single-mode Laser with δ-Correlation form Noises

By means of linear approximation method, we derive and discuss the intensity correlation function, correlation time, and power spectrum for the gain-noise model of a single-mode laser driven by multiplicative colored and additive white noises with δ-correlation form. It is found that: (1) The negative correlation between noises makes the evolution of the intensity correlation function with the time showing two forms: the monotonic attenuation and presence of the positive maximum value; while corresponding to all points on the critical line of the parameter graph for illustrating two forms, the evolution curve of the intensity correlation function with the time exhibits the initial plateau. (2) Due to the existence of the negative correlation between noises, an obvious character for the change of the intensity correlation time with the pump noise strength is that it has a crest value, and the relaxation process of the laser is slower-down than that of two independent noises. (3) The power spectrum exhibits only one peak.     

非晶态NiP（B）／Al2O3催化一氧化碳，水和氧气合成过氧化氢

Hydrogenperoxideisagreenoxidantwithgreatpotentialformuchapplication .Thepresentproduc tionofhydrogen peroxiderequiressevereconditionsand generates pollutants .AlternativesynthesesarerequiredandthesynthesisofH2 O2 fromCO ,H2 OandO2 isverypromising .AsshowninEq(1) ,thesynthesisisthermodynamicallyfavored :CO +H2 O +O2 H2 O2 +CO2 (1)ΔG02 98=- 134kJ/mol　　ThereactionwasfirstreportedbyZudinetal[1]whousedpalladiumtriphenylphosphaneasacatalyst.Bianchietal[2 ] usedabiphasesystemforthesynthe …     

A new soft-matter material with old chemistry: Passerini multicomponent polymerization-induced assembly of AIE-active double-helical polymers with rapid visible-light degradability

Mimicking the superstructures and functions of natural chiral materials is beneficial to understand specific biological activities in living organisms and broaden applications in the fields of chemistry and materials sciences. However, it is still a great challenge to construct water-soluble, double-helical polymers with multiple responsiveness. Herein, we report for the first time a straightforward, general strategy to address this issue by taking advantage of Passerini multicomponent polymerization-induced assembly (PMPIA). The polymerization-induced generation of supramolecular interactions in chiral α-acyloxy amides drives the assembly of polymers and improves their stability in various solvents. This double-helical polymer is sensitive to metal ions, temperature, pH, and solvents, making both the superstructure and the AIE effect reversibly adjustable. Meanwhile, the hydrogen-bonding-assisted cyclization of photolabile α-acyloxy amides accelerates the degradation of helical polymers under visible-light irradiation. It is anticipated that this novel PMPIA strategy opens new horizons to inspire the design of advanced chiral/helical polymers with multiple functions.

Passerini multicomponent polymerization-induced assembly is reported to design a water-soluble, AIE-active, double-helical polymer with reversible multi-responsiveness to external stimuli and rapid visible-light degradability.     

S-Block Potassium Single-atom Electrocatalyst with K−N4 Configuration Derived from K+/Polydopamine for Efficient Oxygen Reduction

Currently, single-atom catalysts (SACs) research mainly focuses on transition metal atoms as active centers. Due to their delocalized s/p-bands, the s-block main group metal elements are typically regarded as catalytically inert. Herein, an s-block potassium SAC (K−N−C) with K-N₄ configuration is reported for the first time, which exhibits excellent oxygen reduction reaction (ORR) activity and stability under alkaline conditions. Specifically, the half-wave potential (E_1/2) is up to 0.908 V, and negligible changes in E_1/2 are observed after 10,000 cycles. In addition, the K−N−C offers an exceptional power density of 158.1 mW cm⁻² and remarkable durability up to 420 h in a Zn-air battery. Density functional theory (DFT) simulations show that K−N−C has bifunctional active K and C sites, can optimize the free energy of ORR reaction intermediates, and adjust the rate-determining steps. The crystal orbital Hamilton population (COHP) results showed that the s orbitals of K played a major role in the adsorption of intermediates, which was different from the d orbitals in transition metals. This work significantly guides the rational design and catalytic mechanism research of s-block SACs with high ORR activity.     

半导体催化膜上泵氧甲烷氧化偶联反应的研究 Ⅱ.联合体系的反应

在常压及６５０℃下，以含１％Ｏ２的甲烷－氧混合气进料，考察了在ＣａＯ，ＳｒＯ，ＺｎＯ，ＴｉＯ２，ＣｅＯ２和ＭｎＯ２膜上外加电流为－９０～９０ｍＡ范围内联合体系的甲烷氧化偶联反应，结果表明，在ｐ型和ｎ型半导体催化膜上，发生ＮＥＭＣＡ效应的增强因子有一极值，联合体系中泵氧ＯＣＭ反应的Ｃ２烃选择性低于开路体系中反应的Ｃ２烃选择性，根据总反应速率求出了总传递系数及电化学影响效率，电化学影响效率随ｎ型电导率