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Spectral Representation of Proton NMR Spectroscopy for the Pattern Recognition of Complex Materials

Journal of Analysis and Testing 2017年第2期1卷 1-11页

作者： peter de b.harrington Xinyi Wang Clippinger Laboratories Department of Chemistry and BiochemistryCenter for Intelligent Chemical InstrumentationOhio UniversityAthensOH 45701-2979USA

Proton nuclear magnetic resonance(NMR)spectroscopy provides a powerful tool for chemical profiling,also known as spectral fingerprinting,because of its inherent *** is now increasing in use for authentication of complex ***,the absorbance spectrum is used that is obtained as the phase-corrected real component of the Fourier transform(FT)of the free induction decay(FID).However,the practice discards half the information that is available in the dispersion spectrum obtained as the imaginary component from the *** qualitative analysis or quantitative analysis of small sets of absorbance peaks,the symmetric and sharp peaks of the real spectra work ***,for pattern recognition of entire spectra,trading peak resolution for peak reproducibility is *** absolute value of the complex spectrum gives the length or magnitude of magnetization vector in the complex plane;therefore,the magnitude relates directly to the signal(i.e.,induced magnetization).The magnitude spectrum is obtained as the absolute value from the real and imaginary spectral components after the FT of the *** breaking with tradition and using the magnitude spectrum the reproducibility of the spectra and consequent recognition rates can be *** study used a 500-MHz 1H NMR instrument to obtain spectra from 4 diverse datasets;12 tea extracts,8 liquor samples,9 hops extracts,and 25 Cannabis *** classifiers were statistically evaluated using 100 bootstrapped Latin *** classifiers were a fuzzy rule-building expert system(FuRES)tree,support vector machine trees(SVMTreeG and SVMTreeH),a regularized linear discriminant analysis(LDA),super partial least squares discriminant analysis(sPLS-DA),and a one against all support vector machine(SVM).All classifiers gave better or equivalent results for the magnitude spectral representation than for the real spectra,except for one case of the 24 *** addition,the enhanced reproducibilit

关键词： Cannabis Tea Hops Liquor HumulusNMR fingerprinting Magnitude spectrum Absolute value spectrum Pattern recognition Classification

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太赫兹时域光谱结合主成分分析线性判别和支持向量机用于大黄样品鉴定（英文）

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光谱学与光谱分析 2017年第5期37卷 1606-1611页

作者：汪景荣张卓勇杨玉平相玉红 peter de b.harrington 首都师范大学化学系北京100048 中央民族大学理学院北京100081 Center for Intelligent Chemical Instrumentation Clippinger LaboratoriesDepartment of Chemistry and BiochemistryOhio University

太赫兹时域光谱技术(THz-TDS)结合主成分分析-线性判别分析(PCA-LDA)和支持向量机(SVM)用于正品大黄样品的鉴定。在时域测量41个大黄样品的太赫兹时域透射光谱,然后将这些时域信号转换成频域的吸收系数系数。根据样本的吸收系数建立了... 详细信息

太赫兹时域光谱技术(THz-TDS)结合主成分分析-线性判别分析(PCA-LDA)和支持向量机(SVM)用于正品大黄样品的鉴定。在时域测量41个大黄样品的太赫兹时域透射光谱,然后将这些时域信号转换成频域的吸收系数系数。根据样本的吸收系数建立了主成分分析-线性判别分析和支持向量机的定性分类模型,并对正品和非正品大黄样本的分类模型进行了交叉验证。模型的预测能力和稳定性使用自助拉丁配分进行评价,使用50次自助拉丁配分,配分数为4。使用主成分分析-线性判别分析和支持向量机均得到了满意的结果。提出的方法证明是一种方便、无污染、准确和无需化学处理的鉴定大黄样本的方法。该文提出的步骤可以应用于其他中草药分类和生产的质量控制。

关键词：主成分分析-线性判别分析支持向量机太赫兹时域光谱大黄

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Application of near-infrared spectroscopy and chemometric methods to diagnose early stage endometrial cancer

Application of near-infrared spectroscopy and chemometric me...

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第五届上海国际分析化学研讨会

作者： peter de b.harrington department of Chemistry and biochemistry Ohio University Center for Intelligent Chemical Instrumentation Ohio UniversityAthensOH 45701-2979USA

＜正＞Endometrial cancer is one of the most common malignant tumors of female genital tract and accounts for 20-30%of malignant tumors of female *** is particularly prevalent in postmenopausal women with average age 63.1,and 75%of the patients are older than 50 *** 2007,there were an estimated 39,080 new cases and 7,400 deaths from this disease in the United States *** diagnosis,screening,and prevention can afford early warning signals for successful treatment and reducing the mortality ***, early stage diagnosis is crucial for effective treatment of endometrial cancer.

关键词： Near infrared spectroscopy Endometrial Cancer Data preprocessing Discriminate analysis

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径向基函数网络用于细菌的MALDI-TOF-MS分类

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计算机与应用化学 2002年第1期19卷 45-48页

作者：张卓勇王丹 peter de b.harrington Kent J.Voorhees Jon Rees 东北师范大学化学学院 department of Chemistry and biochemistry Ohio UniversityAthensOhio 45701-2979 department ofChemistry and Geochemistry Colorado School ofMinesGoldenCO 80401

径向基函数(RbF)网络被用于根据基质辅助激光解吸/电离飞行时间质谱(MALDI-TOF-MS)对细菌的分类辨识。为了加速网络训练和减少网络的复杂性,本文采用小波变换对原始质谱数据进行压缩,将原来的13828个数据点压缩至328个,且保持了原来的... 详细信息

径向基函数(RbF)网络被用于根据基质辅助激光解吸/电离飞行时间质谱(MALDI-TOF-MS)对细菌的分类辨识。为了加速网络训练和减少网络的复杂性,本文采用小波变换对原始质谱数据进行压缩,将原来的13828个数据点压缩至328个,且保持了原来的特征谱峰。本文研究了在不同培养时间(24、48和72小时)的5种细菌分类,并对RbF网络参数的影响做了详细地研究,为生物学研究提供了有用的信息。结果表明,约60％以上的细菌样本能够被正确地分类辨识。由于细菌培养的生物学影响因素复杂,因而进一步严格控制细菌的培养条件是改善细菌分类正确率的关键。

关键词：径向基函数网络细菌分类基质辅助激光解解吸/电离飞行时间质谱

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中红外-近红外二维相关光谱法用于大黄的分类鉴别

中红外-近红外二维相关光谱法用于大黄的分类鉴别

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第十五届全国分子光谱学术报告会

作者：张卓勇王凤霞范国强 peter de b.harrington 首都师范大学化学系北京同仁堂股份有限公司研究所美国俄亥俄大学化学与生物化学系

二维中红外-近红外相关光谱法被用于研究正品与非正品中药材大黄的分类。用该技术可以快速提取出正品与非正品大黄的二维光谱特征,从而对它们机型鉴定。利用二维相关光谱可以增强光谱的分辨率并可获得更多的有效信息。还对二维相关光谱... 详细信息

二维中红外-近红外相关光谱法被用于研究正品与非正品中药材大黄的分类。用该技术可以快速提取出正品与非正品大黄的二维光谱特征,从而对它们机型鉴定。利用二维相关光谱可以增强光谱的分辨率并可获得更多的有效信息。还对二维相关光谱的特征做了讨论。结果表明,二维相关光谱法可以作为进行性质非常相近的中药材的有效方法。

关键词：通用二维相关光谱法近红外光谱法中红外光谱法大黄

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一种正交信号校正方法在子宫内膜癌组织诊断中的应用

一种正交信号校正方法在子宫内膜癌组织诊断中的应用

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第十一届全国计算（机）化学学术会议

作者：张卓勇张家进相玉红代荫梅梁学爱 peter de b.harrington 首都师范大学首都医科大学北京妇产科医院北京市海淀区妇产科医院 OHIO University AthensOhio45701-2979USA

＜正＞正交信号校正法（OSC）可去除复杂的背景同时保留有用的信息。各种不同的正交信号校正法均基于找到一组与类别差异信号正交的空间基向量。因此各种方法的不同在于寻找这组基向量的方法。NIRS中充斥着各种无用的干扰噪声,比如复杂... 详细信息

＜正＞正交信号校正法（OSC）可去除复杂的背景同时保留有用的信息。各种不同的正交信号校正法均基于找到一组与类别差异信号正交的空间基向量。因此各种方法的不同在于寻找这组基向量的方法。NIRS中充斥着各种无用的干扰噪声,比如复杂体系中的基线变化等。本工作的目的是实现一种新的复杂背景校正的方法,并将其应用于人体组织样本的NIR数据分类。

关键词：子宫内膜癌近红外光谱分析正交信号校正支持向量机

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Metal-Organic Frameworks Housing Active Molecules as bioinspired Catalysts

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CCS Chemistry 2024年第6期6卷 1380-1402页

作者： Yin Zhang peter E.VanNatta Junyu Ren Shengqian Ma department of Chemistry University of North TexasDentonTexas 76201 department of Chemical and biomolecular Engineering National University of SingaporeSingapore 117585

Optimization of activity,selectivity,and stability of catalysts for practical application is a long-soughtafter *** progress in the advancement of rational catalyst design routinely takes queues from ***,enzymes are renowned for their high efficiency and selectivity in diverse and significant reactions under mild *** the well-known merits of enzymes,they often remain unsuitable for industrial catalysis due to issues,including limited environment(solvent/temperature/pH)compatibility,considerable structural uncertainty,and highly specific reaction *** the context of bioinspired catalysis design,the development of synthetic heterogeneous catalyst analogs,which may not only mimic enzymes to reproduce or even surpass their performance but also bypass their intrinsic limitations,is thus,desirable and has been extensively studied in the context of porous *** metal-organic framework(MOF)is a superior candidate for porous materials towards this goal,thanks to facile and modular preparation,explicit crystalline composition/structure,tunable pore size/environment,and excellent *** introduction of active molecular species such as bioactive molecules(e.g.,proteins,enzymes,peptides,amino acids,porphyrins)and chemically active molecules(e.g.,frustrated Lewis pairs)into metal-organic frameworks(MOFs)via pore encapsulation,chemical postmodification,or bottom-up construction has been shown to facilitate the cooperative enhancement of catalysis through the enforcement of proximity,enhancement of control/activity,and even inducement of unexpected *** this minireview,we sought to summarize the last 5 years of fruitful progress,exploiting MOFs housing active molecules for substantial catalysis applications,including asymmetric reactions,CO_(2)conversion(reduction,cycloaddition),biocatalytic H_(2)O_(2)/dye degradation,and so on,and discuss challenges and opportunities in the prospective exploration of these system

关键词： metal-organic framework bioinspired catalyst active molecular species

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Application of Generalized Standard Addition Method and Ultraviolet Spectroscopy to Quantify Electrolytic depolymerization of Lignin

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Journal of Analysis and Testing 2020年第1期4卷 35-44页

作者： Zewei Chen Mahtab NaderiNasrabadi John A.Staser peter b.harrington department of Chemistry and biochemistry Clippinger LaboratoriesOhio UniversityAthensOH 45701USA department of Chemical and biomolecular Engineering Center for Electrochemical Engineering ResearchOhio UniversityAthensOH 45701USA

Industrial lignin waste is an important byproduct of bio-refineries and the paper *** of industrial lignin could generate useful aromatic *** group has focused on electrolytic decomposition of biorefinery *** quantify electrolytic decomposition of the lignin in a highly caustic solution,ultraviolet(UV)spectroscopy provides a useful *** conversion of the neat lignin to the oxidized products achieved by the electrolytic reactor may be measured by quantifying the amount of unreacted neat lignin that remains in the *** the properties of electrolytic decomposition products are largely unknown,a useful approach to quantify decomposition of the neat lignin is to use a multivariate calibration method referred to as the generalized standard addition method(GSAM).In this approach,the electrolytic decomposition products represent a background interference and the neat lignin that remains can be *** approach allows the conversion of the neat lignin to be calculated in a solution that is a complex mixture.

关键词： GSAM Lignin depolymerization Electrolytic reactor UV spectroscopy best linear unbiased estimator(bLUE)

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Immunological Exploration of Helicobacter pylori Serotype O_(2) O-Antigen by Using a Synthetic Glycan Library

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Chinese Journal of Chemistry 2024年第3期42卷 243-251页

作者： Ming Zhao Guangzong Tian Chunjun Qin Xiaopeng Zou peter H. Seeberger Jing Hu Jian Yin Key Laboratory of Carbohydrate Chemistry and biotechnology Ministry of EducationSchool of Biotechnology & School of Life Sciences and Health EngineeringJiangnan UniversityLihu Avenue 1800WuxiJiangsu214122 China biomolecular Systems department Max Planck Institute of Colloids and InterfacesAm Mühlenberg 1Potsdam14476 Germany Wuxi School of Medicine Jiangnan UniversityLihu Avenue 1800WuxiJiangsu214122 China

Helicobacter pylori(***)infection is a threat to human *** lipopolysaccharide(LPS)O-antigen holds promise for developing *** is meaningful to explore the immunological activity of oligosaccharides with different lengths and frameshifts for antigen ***,a glycan library of *** O2 O-antigen containing eight fragments is *** screening with *** O2 LPS sera and patients’sera by glycan microarray,the disaccharide HPO2G-2b and trisaccharide HPO2G-3a show strong antigenicity and then are separately conjugated with carrier protein *** glycoconjugates elicit a robust immunoglobulin G(IgG)immune response in *** anti-HPO2G-3a IgG antibodies possess a much stronger binding affinity with the LPS and bacteria of *** O2 than the anti-HPO2G-2b IgG *** is no cross-reaction between both sera IgG antibodies with LPS and bacteria of *** O1,O6,and *** results demonstrate the trisaccharide HPO2G-3a is a promising candidate for *** vaccine development.

关键词： Glycoconjugates Helicobacter pylori Immunology Microarrays O-antigen Oligosaccharides

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Ultrafast magneto-optical dynamics in nickel(111)single crystal studied by the integration of ultrafast reflectivity and polarimetry probes

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Chinese Physics b 2024年第3期33卷 65-69页

作者：匡皓余军潇陈洁 H.E.Elsayed-Ali 李润泽 peter M.Rentzepis School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China Center for Transformative Science ShanghaiTech UniversityShanghai 201210China Center for Ultrafast Science and Technology Key Laboratory for Laser Plasmas (Ministry of Education)Collaborative Innovation Center of IFSA (CICIFSA)School of Physics and AstronomyShanghai Jiao Tong UniversityShanghai 200240China department of Electrical and Computer Engineering Old Dominion UniversityNorfolkVirginia 23529USA department of Electrical and Computer Engineering Texas A&M UniversityCollege StationTexas 77843USA

With the integration of ultrafast reflectivity and polarimetry probes,we observed carrier relaxation and spin dynamics induced by ultrafast laser excitation of Ni(111)single *** carrier relaxation time within the linear excitation range reveals that electron-phonon coupling and dissipation of photon energy into the bulk of the crystal take tens of *** the other hand,the observed spin dynamics indicate a longer time of about 120 *** further understand how the lattice degree of freedom is coupled with these dynamics may require the integration of an ultrafast diffraction probe.

关键词： ultrafast spin dynamics non-equilibrium dynamics multi-probe

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