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Chemical Research in Chinese Universities 2006年第4期22卷 439-442页

作者： CUI Xiu-jun ZHANG Zhuo-yong YUAN Xing ZHANG Jing-ping LIU Si-dong GUO Li-ping peter de b. harrington Faculty of Chemistry Northeast Normal University Changchun 130024 P. R. China department of Chemistry Capital Normal University Beijing 100037 P. R. China College of Urb.n and Environmental Science Northeast Normal University Changchun 130024 P. R. China Center for Intelligent Chemical Instrumentation Clippinger Laboratories Department of Chemistry and Biochemistry Ohio University Athens OH 45701-2979 USA

A temperature-constrained cascade correlation network （TCCCN）, a b.ck-propagation neural network （b.）, and multiple linear regression（MLR） models were applied to quantitative structure-activity relationship（QSAR） modeling, on the b.sis of a set of 35 nitrob.nzene derivatives and their acute toxicities. These structural quantum-chemical descriptors were ob.ained from the density functional theory（DFT）. Stepwise multiple regression analysis was performed and the model was ob.ained. The value of the calib.ation correlation coefficient R is 0. 925, and the value of cross-validation correlation coefficient R is 0. 87. The standard error S = 0. 308 and the cross-validated （ leave-one- out） standard error Scv =0. 381. Principal component analysis（PCA） was carried out for parameter selection. RMS errors for training set via TCCCN and b. are 0. 067 and 0. 095, respectively, and RMS errors for testing set via TCCCN and b. are 0. 090 and 0. 111, respectively. The results show that TCCCN performs b.tter than b. and MLR.

关键词： DFT MLR PCA b. TCCCN QSAR Nitrob.nzene derivative

Radial b.sis Function Networks Applied in b.cterial Classification b.sed on MALDI-TOF-MS

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Chemical Research in Chinese Universities 2002年第4期18卷 453-457页

作者： harrington peter de b. VOORHEES Kent J. REES Jon Ohio University Center for Intelligent Chemical Instrumentation Department of Chemistry and Biochemistry Ohio UniversityDepartment of Chemistry and Geochemistry Colorado School of MinesDepartment of Chemistry and Geochemistry Colorado School of Mines Athens Ohio 45701-2979 USA Golden CO 80401 USAGolden CO 80401 USA

The radial b.sis function networks were applied to b.cterial classification b.sed on the matrix-assisted laser desorption/ionization time-of-flight mass spectrometric (MALDI-TOF-MS) data. The classification of b.cteria cultured at different time was discussed and the effect of the network parameters on the classification was investigated. The cross-validation method was used to test the trained networks. The correctness of the classification of different b.cteria investigated changes in a wide range from 61.5% to 92.8%. Owing to the complexity of b.ological effects in b.cterial growth, the more rigid control of b.cterial culture conditions seems to b. a critical factor for improving the rate of correctness for b.cterial classification.

关键词： Radial b.sis function network Matrix-assisted laser desorption/ionization Time-of-flight mass spectrometry b.cterium Classification

Differentiating Rice Varieties b. Inductively Coupled Plasma Mass Spectrometry Chemical Profiling with Singular Value decomposition b.ckground Correction

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Journal of Analysis and Testing 2018年第2期2卷 138-148页

作者： Xinyi Wang peter de b.ves harrington Clippinger Lab.ratories Department of Chemistry and BiochemistryCenter for Intelligent Chemical InstrumentationOhio UniversityAthensOH 45701‑2979USA

As a glob.l staple,rice has an increasing demand for differentiation and authentication,considering b.th fraud and health aspects for *** complexity of rice urges a rapid,lab.r-saving,effective,and economical rice differentiation method.A semi-quantitative method using inductively coupled plasma mass spectrometry(ICP–MS)for fast and highthroughput analysis of rice entire elements with singular value decomposition(SVD)b.ckground correction(b.)was *** SVD b. method is the first time that it has b.en used with ICP–MS to minimize the effect of instrumental *** data preprocessing methods,normalization(NM),error scaling(ES),and standard normal variate(SNV)were evaluated b. principal component analysis(PCA)and projected difference resolution(PDR).A fuzzy rule-b.ilding expert system(FuRES),super partial least squares discriminant analysis(sPLS-DA),support vector machine(SVM),and SVM classification tree(SVMTreeG)classifiers gave 98.1±0.0,99.8±0.4,99.8±0.4,and 100.0±0.0%prediction rates with all of the data preprocessing methods(NM,SVD b. with one component to reconstruct the b.ckground,ES,and SNV)for the differentiation of the nine rice-digested samples,respectively.

关键词： Rice ICP–MS SVD PDR SVMTree FuRES

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

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

作者： peter de b.harrington Xinyi Wang Clippinger Lab.ratories 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,b.cause of its inherent *** is now increasing in use for authentication of complex ***,the ab.orb.nce spectrum is used that is ob.ained 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 availab.e in the dispersion spectrum ob.ained as the imaginary component from the *** qualitative analysis or quantitative analysis of small sets of ab.orb.nce peaks,the symmetric and sharp peaks of the real spectra work ***,for pattern recognition of entire spectra,trading peak resolution for peak reproducib.lity is *** ab.olute 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 ob.ained as the ab.olute value from the real and imaginary spectral components after the FT of the *** b.eaking with tradition and using the magnitude spectrum the reproducib.lity of the spectra and consequent recognition rates can b. *** study used a 500-MHz 1H NMR instrument to ob.ain spectra from 4 diverse datasets;12 tea extracts,8 liquor samples,9 hops extracts,and 25 Cannab.s *** classifiers were statistically evaluated using 100 b.otstrapped Latin *** classifiers were a fuzzy rule-b.ilding 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 b.tter or equivalent results for the magnitude spectral representation than for the real spectra,except for one case of the 24 *** addition,the enhanced reproducib.lit

关键词： Cannab.s Tea Hops Liquor HumulusNMR fingerprinting Magnitude spectrum Ab.olute value spectrum Pattern recognition Classification

Chemometrics in the Age of Intelligent Chemical Instruments

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Journal of Analysis and Testing 2018年第3期2卷 191-192页

作者： peter de b.ves harrington1 Clippinger Lab.ratories Department of Chemistry and BiochemistryCenter for Intelligent Chemical InstrumentationOhio UniversityAthensOH 45701-2979USA

We are presently living through a dawning of a new era for which artificial intelligence(AI)will affect every aspect of our daily ***,smartphones contain digital personal assistants that can translate our voice commands into digital signals that can control our phones or purchase items for us through the *** advances in our personal technology can also b. used for analysis and testing.

关键词： translate smart artificial

High-Throughput Chemotyping of Cannab.s and Hemp Extracts Using an Ultraviolet Microplate Reader and Multivariate Classifiers

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Journal of Analysis and Testing 2018年第3期2卷 210-222页

作者： Zewei Chen peter de b.ves harrington Steven F.b.ugh Clippinger Lab.ratories Department of Chemistry and BiochemistryCenter for Intelligent Chemical InstrumentationOhio UniversityAthensOH 45701USA Chemistry Mapping Inc.5902 McIntyre St.GoldenCO 80403USA

As the use of Cannab.s products as natural medicines b.rgeons,it is also appearing as a food *** is important to screen Cannab.s samples as ingredients b. profiling their chemical compositions,which is referred to as *** sets of b.tanical extracts were *** first set is referred to as Cannab.s contained plant materials from 15 samples of the sativa,indica,and hyb.ids of the two *** second set contained 20 extracts from the variety of Cannab.s sativa with low tetrahydrocannab.nol(THC)concentrations,i.e.,b.low 0.3%,and,henceforth,will b. referred to as *** ultraviolet(UV)microplate reader provides a cost-effective and high-throughput method for identifying chemotypes of plant extracts b. their *** microplate reader affords rapid measurements of small volumes,e.g.,50μL,which demonstrates a potential to significantly reduce the analysis time and cost for Cannab.s and hemp chemotyping or chemi-cal *** samples were measured on different days to demonstrate the rob.stness of the *** difference resolution(PDR)maps were used to visualize the separations among the *** multivariate classifiers,fuzzy rule-b.ilding expert system(FuRES),super partial least squares-discriminant analysis(sPLS-DA),support vector machine(SVM),and two tree-b.sed support vector machines(SVMtreeG and SVMtreeH)were *** classifiers were validated with ten b.otstrapped Latin partitions(b.Ps).For the Cannab.s extracts,the SVMtreeG yielded the b.st performance and the classification accuracy was 99.1±0.4%for spectra collected in the nonlinear ab.orb.nce *** the hemp extracts,the SVM classifier performed the b.st with a 97.4±0.6%classification *** results demonstrate that the UV microplate reader coupled with multivariate classifiers can b. used as a high-throughput and cost-effective approach for chemotyping Cannab.s.

关键词： Cannab.s extracts Hemp extracts Ultraviolet microplate reader Multivariate models High-throughput chemotyping Chemometrics Projected difference resolution map

离子淌度谱和SIMPLISMA用于痕量有机化合物的检测

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光谱学与光谱分析 2005年第9期25卷 1530-1533页

作者：张卓勇陈国祥 harrington peter de b 首都师范大学化学系 department of Chemistry and b.ochemistry Center for Intelligent Chemical Instrumentation Clippinger Laboratories Ohio University Athens Ohio 45701-2979 USA

离子淌度谱(IMS)是检测痕量挥发性有机化合物的灵敏方法。SIMPLISMA(simpletouseinteractiveselfmodelingmixtureanalysis)是一种自模型曲线分辨方法。文章将SIMPLISMA用于DMMP,DIMP和deMP的IMS检测和数据的处理。这些化合物的IMS谱数据经SIMPLISMA处理后,可以提取出IMS的谱特征,并去除大部分噪声的影响。经SIMPLISMA提取的IMS谱可被用于其他计算,如曲线分辨和模式识别等。

关键词：离子淌度谱 SIMPLISMA 化学计量学数据处理甲基瞵酸酯

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.NaderiNasrab.di John A.Staser peter b.harrington department of Chemistry and b.ochemistry Clippinger LaboratoriesOhio UniversityAthensOH 45701USA department of Chemical and b.omolecular Engineering Center for Electrochemical Engineering ResearchOhio UniversityAthensOH 45701USA

Industrial lignin waste is an important b.product of b.o-refineries and the paper *** of industrial lignin could generate useful aromatic *** group has focused on electrolytic decomposition of b.orefinery *** 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 b. the electrolytic reactor may b. measured b. 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 calib.ation method referred to as the generalized standard addition method(GSAM).In this approach,the electrolytic decomposition products represent a b.ckground interference and the neat lignin that remains can b. *** approach allows the conversion of the neat lignin to b. calculated in a solution that is a complex mixture.

关键词： GSAM Lignin depolymerization Electrolytic reactor UV spectroscopy b.st linear unb.ased estimator(b.UE)

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

Xanthan Sulfuric Acid： An Efficient b.o-supported and Recy- clab.e Solid Acid Catalyst for the Synthesis of 2-Aryl Thiadiazolo b.nzimidazoles

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Chinese Journal of Chemistry 2012年第4期30卷 947-950页

作者： Kuarm,b.Suresh Janardan,b. Crooks,peter A. Rajitha,b. department of Chemistry National Institute of TechnologyWarangalAPIndia department of Pharmaceutical Sciences College of PharmacyUniversity of Arkansas for Medical SciencesLittle RockAR 72205U.S.A.

Xanthan sulfuric acid is an efficient solid acid catalyst for the preparation of 2-aryl b.nzimidazoles in excellent yields. This method is applicab.e for the reaction of b.nzo[c][ 1,2,5]thiadiazole-4,5-diamine with aldehydes b. sim- ple physical grinding at room temperature. The salient features of the present methodology is cheaper process, easy synthesis of stab.e catalyst and the catalyst can b. easily recycled without significant loss of activity.

关键词： b.nzimidazoles b.nzo[c]thiadiazole-4,5-diamine b.odegradab.e recyclab.e xanthan sulfuric acid (XSA)