MeX—REX3系相图的模式识别分析

用化学键参数－模式识别或人工神经网络方法研究ＭｅＸ－ＲＥＸ３型熔盐相图，总结中间化合物的形成、配比和Ｍｅ３ＲＥＸ６型化合物同分或异分熔化规律，并对其熔点或分解点进行预报。     

MeX－REX_3系相图的模式识别分析

用化学键参数－模式识别或人工神经网络方法研究ＭｅＸ－ＲＥＸ_３型熔盐相图，总结中间化合物的形成、化学配比和Ｍｅ_３ＲＥＸ_６型化合物同分或异分熔化规律，并对其熔点或分解点进行预报．     

6－0－DEMETHYL－（19S）－DIHYDROETORPHINE， A NEW SYNTHETIC COMPOUND， ISOLATED FROM CRUDE DIHYDROETORPHINE AS A MINOR BY－PRODUCT

６－０－ＤＥＭＥＴＨＹＬ－（１９Ｓ）－ＤＩＨＹＤＲＯＥＴＯＲＰＨＩＮＥ，　Ａ　ＮＥＷ　ＳＹＮＴＨＥＴＩＣ　ＣＯＭＰＯＵＮＤ，　ＩＳＯＬＡＴＥＤ　ＦＲＯＭ　ＣＲＵＤＥ　ＤＩＨＹＤＲＯＥＴＯＲＰＨＩＮＥ　ＡＳ　Ａ　ＭＩＮＯＲ　ＢＹ－ＰＲＯＤＵＣＴ６－０－...     

电感耦合等离子体原子发射光谱专家系统中谱线激发模型

阐述了ＩＣＰ－ＡＥＳ专家系统中ＡＥＳ电离和激发模型的基本原理，研究了模拟中应用ｎｏｎ－ＬＴＥ理论的正确性以及所需的支持数据库。利用Ｂｏｌｔｚｍａｎｎ曲线，讨论了Ｂｏｌｔｚｍａｎｎ温度的测量值随能级激发能变化的现象，并与类似条件下的经验Ｂｏｌｔｚｍａｎｎ曲线进行对比，证明了专家系统中ＡＥＳ电脑和激发模型可靠性。     

CONVERSION OF KETONES INTO1，1－DISUBSTITUTED－2，3，3－TRIFLUORO－2－PROPEN －1－OLSWITH1，1－DIBROMO－1，2，2，2－TETRLUORO ETHANE／MAGNESIUM REAGENT

ＣＯＮＶＥＲＳＩＯＮ　ＯＦ　ＫＥＴＯＮＥＳ　ＩＮＴＯ１，１－ＤＩＳＵＢＳＴＩＴＵＴＥＤ－２，３，３－ＴＲＩＦＬＵＯＲＯ－２－ＰＲＯＰＥＮ　－１－ＯＬＳＷＩＴＨ１，１－ＤＩＢＲＯＭＯ－１，２，２，２－ＴＥＴＲＬＵＯＲＯ　ＥＴＨＡＮＥ／ＭＡＧＮＥＳＩＵＭ...     

SYNTHESIS AND CRYSTAL STRUCTURE OF 4,5-DIBROMO-o-OXYLYL-17-CROWN-5

ＳＹＮＴＨＥＳＩＳ　ＡＮＤ　ＣＲＹＳＴＡＬ　ＳＴＲＵＣＴＵＲＥ　ＯＦ　４，５－ＤＩＢＲＯＭＯ－ｏ－ＯＸＹＬＹＬ－１７－ＣＲＯＷＮ－５ＳＹＮＴＨＥＳＩＳＡＮＤＣＲＹＳＴＡＬＳＴＲＵＣＴＵＲＥＯＦ４，５－ＤＩＢＲＯＭＯ－ｏ－ＯＸＹＬＹＬ－１７－ＣＲＯＷＮ...     

STUDIES ON THE TOTAL SYNTHESIS OF（－）－（2R，5S）－2－METHYL－5－HYDROXYMETHYL－δ－VALEROLACTONE

ＳＴＵＤＩＥＳ　ＯＮ　ＴＨＥ　ＴＯＴＡＬ　ＳＹＮＴＨＥＳＩＳ　ＯＦ（－）－（２Ｒ，５Ｓ）－２－ＭＥＴＨＹＬ－５－ＨＹＤＲＯＸＹＭＥＴＨＹＬ－δ－ＶＡＬＥＲＯＬＡＣＴＯＮＥＳＴＵＤＩＥＳＯＮＴＨＥＴＯＴＡＬＳＹＮＴＨＥＳＩＳＯＦ（－）－（２Ｒ，５Ｓ）－...     

A STREAM-LINED PROCEDURE FOR DETERMINATION OF STARCH,NON-STARCH POLYSACCHARIDES AND FREE SUGARS IN CEREALS

Ａ　ＳＴＲＥＡＭ－ＬＩＮＥＤ　ＰＲＯＣＥＤＵＲＥ　ＦＯＲ　ＤＥＴＥＲＭＩＮＡＴＩＯＮ　ＯＦ　ＳＴＡＲＣＨ，ＮＯＮ－ＳＴＡＲＣＨ　ＰＯＬＹＳＡＣＣＨＡＲＩＤＥＳ　ＡＮＤ　ＦＲＥＥ　ＳＵＧＡＲＳ　ＩＮ　ＣＥＲＥＡＬＳＡＳＴＲＥＡＭ－ＬＩＮＥＤＰＲＯＣＥＤ...     

A CONVERGENT SYNTHESIS OF（E．E，E）－3，7，13－TRIMETHYL－6－（i－PROPENYL）－7，14－DIHYDROXY－2，8，12－TETRADECATRIEN－1－METHYLAL

ＡＣＯＮＶＥＲＧＥＮＴＳＹＮＴＨＥＳＩＳＯＦ（Ｅ．Ｅ，Ｅ）－３，７，１３－ＴＲＩＭＥＴＨＹＬ－６－（ｉ－ＰＲＯＰＥＮＹＬ）－７，１４－ＤＩＨＹＤＲＯＸＹ－２，８，１２－ＴＥＴＲＡＤＥＣＡＴＲＩＥＮ－１－ＭＥＴＨＹＬＡＬ￥ＹｉｑｉａｎＷａｎ；ＪｉｎｇＹ...     

AlF_3－REF_3－AEF_2系玻璃的制备及性质研究

制备了ＡＩＦ３－ＲＥＦ３－ＡＥＦ２（ＲＥ：稀上元素，ＡＥ：碱土元素）系玻璃，确定了ＡＩＦ３－ＲＥＦ３－ＡＥＦ２系统的成玻区域，讨论了碱土和稀土氟化物对成玻能力及特性温度的影响。研究结果表明，铝系稀土氟化物玻璃的红外透过截止彼长约７μｍ，具有低折射率、高色散系数、高Ｔｇ及（Ｔｃ－Ｔｇ）值和良好的化学稳定性等优点，是一种优良的超低损耗红外光纤和红外光学材料。     

Classification and identification of mass spectra of toxic compounds with an inductive rule-building expert system and information theory

An expert system for classifying and identifying low-resolution mass spectra of toxic and related compounds was developed with an expert shell program. The shell system used was an inexpensive, rule-building software package with an implementation of the ID3 algorithm. Seventy-eight target compounds were used to establish classes previously found by SIMCA class modeling. The six classes included nonhalobenzenes; chlorobenzenes; bromoalkanes and bromoalkenes; mono- and di-chloroalkanes and the analogous alkenes; tri-, tetra- and penta-chloroalkanes and the analogous alkenes; and unknowns. Identification modules for the target compounds were forward-chained to the classification modules. An expert system based on binary-encoded mass spectra, with 17 masses selected on the basis of information content, gave 97 and 86% classification accuracy for training and test spectra, respectively. Identification accuracy was 77 and 80%, respectively. An expert system was also developed which was based on ternary encoding of the mass spectra of 108 training compounds using 25 masses. Ternary encoding has many of the advantages of binary encoding, without the disadvantages. This latter system was tested with the spectra of thirty compounds found in field samples or potential air pollutants. The classification accuracy for training and test spectra was 99 and 97%, respectively. The identification accuracy was 96 and 93%, respectively. With proper precautions, the rule-building expert system can be very effective in spectral classification and identification problems.     

Classification of binary mass spectra of toxic compounds with an inductive expert system and comparison with SIMCA class modeling

The performance of an inexpensive, inductive rule-building expert shell system, based on the ID3 algorithm, was compared to that of SIMCA class modeling in classifying the binary mass spectra of 78 toxic and related compounds. The compressed mass spectra consisted of 17 masses chosen by using information theory. The expert rules verified the six main classes and two subclasses found with SIMCA class modeling. These classes were: all benzenes and all alkanes/ alkenes (alka(e)nes); nonhalobenzenes, chlorobenzenes, bromoalka(e)nes, and chloroalka(e)nes; and mono-, dichloroalka(e)nes and polychloroalka(e)nes. Training set classification accuracies obtained with the expert system were 93–100% as opposed to 62–98% for SIMCA. For 73 compounds, the expert rules gave a classification accuracy of 97–100% vs. 79–96% for SIMCA. Predictive accuracy for the four main classes was 78%. In general, fewer masses were involved with the rules than with the SIMCA models, and the rules are normally optimized with regard to minimum number of steps in the rule, not minimum number of variables. The expert rules work best with closed sets of objects where all possibilities can be included in the training sets. The expert rules represent planes partitioning the multidimensional measurement space (hypercube) into a subvolume nearest the SIMCA cylinders for an appropriate class. Overall, the performance of the expert system was very good.     

RCARM: Reaction classification using automated reaction mapping

Detailed chemical kinetic modeling of gas‐phase reactions can result in automatically generated mechanisms that contain thousands of reactions. In this paper, we describe the development of a rule‐based expert system tool that organizes these reactions into classes such as hydrogen abstraction and beta scission. We have developed 29 simple classification rules, 20 complex (well‐skipping) classification rules, and four second‐stage classification rules. This greatly simplifies the task of the chemical kineticist who wishes to verify, analyze, and gain insights into the reactions comprising the mechanism. This system, which is based on the automated identification of the bonds that break and form in a chemical reaction (the reaction mapping problem), is used to classify reactions in three different mechanisms. © 2012 Wiley Periodicals, Inc. Int J Chem Kinet 45: 125–139, 2013     

An Expert System for EPMA

 Experimental parameters for an electron microprobe are numerous and their choice influence the quality and accuracy of the analysis results. The expert system intends to optimise the choice of every parameter as well as to automate the stages of a quantitative analysis for all kinds of materials. In short, the expert system aims to master the accuracy of results and to control the time of analysis. The starting point of the expert system is an interactive questionnaire about the sample and about the expectations of the analysis (the accuracy of the result and/or the duration of the analysis). Then, the expert system makes a semi-quantitative analysis on the sample. It gives the sample composition in a first approximation. This is necessary for the expert system to optimise all the parameters for an accurate quantitative analysis. Each parameter is modelled by a specific algorithm. The expert system selects the parameters by minimising, at every stage, the statistical error generated by the algorithm. In this way, it operates in a sufficiently independent way to create a quantitative analysis configuration adapted to an unknown sample. The expert system employs the usual methods of quantification but the results are obtained in half the time. Moreover, the accuracy of the result is guaranted by the statistical error calculation as the expert system is running.     

Advanced automation of a flow injection analysis system for quality control of olive oil through the use of a distributed expert system

A new methodology—based on the combination of flow injection analysis and a distributed expert system—is proposed for the on-line chemical quality control of olive oil. This knowledge-based system is in charge of carrying out the flow injection determination of total acidity, peroxide value, and UV spectrophotometric measurements (K₂₃₂ and K₂₇₀), according to EU legislation. On the other hand, the expert system, apart from supervising the correct functioning of the system (devices, clogging, analysis frequency, and so on), performs the definite classification of the analyzed oil by evaluating the oil quality from the values yielded, according to previously established specifications. Satisfactory results have been obtained in the application of this approach to different samples of Spanish olive oil along the storage process. The distributed expert system also allows for the remote control of the analysis process owing to the interconnection of the different nodes by means of a communication network.     

Flow injection mass spectroscopic fingerprinting and multivariate analysis for differentiation of three Panax species

This study describes the use of spectral fingerprints acquired by flow injection(FI)-MS and multivariate analysis to differentiate three Panax species: P. ginseng, P. quinquefolius, and P. notoginseng. Data were acquired using both high resolution and unit resolution MS, and were processed using principal component analysis (PCA), soft independent modeling of class analogy (SIMCA), partial least squares-discriminant analysis (PLS-DA), and a fuzzy rule-building expert system (FuRES). Both high and unit resolution MS allowed discrimination among the three Panax species. PLS-DA and FuRES provided classification with 100% accuracy while SIMCA provided classification accuracies of 77 and 88% by high- and low-resolution MS, respectively. The method does not quantify any of the sample components. With FI-MS, the analysis time was less than 2 min.     

Identification of novel illicit amphetamines from vapor-phase FTIR spectra - a chemometrical solution

A computer-aided procedure automating the identification of illicit amphetamine analogs eluting from a gas chromatograph coupled to a Fourier transform infrared spectrometer is presented. The expert system discriminates novel amphetamines from other classes of drugs of abuse normally screened in illicit tablets or powders. The main analytical advantages of the system over the automated procedures dedicated to general unknown analysis are the objectivity and the accuracy in predicting the class identity of the compound (i.e. stimulant, hallucinogen) when the reference spectrum is not present in the spectral library. The expert system uses quantitative thresholds defining the similarity of the unknown to the classes of illicit amphetamines and checks the presence of the molecular skeletons associated with different psychotropic effects of amphetamines. The challenge in building the system was the fuzziness of vapor-phase Fourier transform infrared spectrometer spectra of low-weight molecules such as amphetamines. This paper emphasizes the chemometrical techniques found most appropriate for modeling such spectral behavior. An exploratory (principal component) analysis indicated the sample preparation and the feature weight function yielding the best input for the knowledge base. The class identity of a compound was assigned using Soft Independent Modeling of Class Analogy. A rule-based decision system was implemented to enhance the accuracy in identity assignment. The flow diagram optimizing the knowledge base content of each model is presented. Finally, up to 81.13% (out of 159 tested compounds) were classified with a 5% confidence level. The total correct classification rate was 93.93%, for a yield of 96.30% true positive amphetamines.     

自组织学习联想神经树在氟化物非晶态形成的判别条件中的应用

运用自组织学习联想神经树，利用化学键参数法，研究了三元系氟化物非晶态形成的判别条件，建立了相应的计算机判别智能专家系统。对３个未知样本进行判别，分类结果正确。该方法可望成为研究化合物非晶态形成条件的有效辅助手段。     

Integration of optimization methodology with expert systems

An expert system for ion-pair liquid chromatography of basic drugs is described. Integration of experimental optimization methodology into the expert system is shown to be feasible. The system consists mainly of four modules: an introductory module, and initial guess module, a formal optimization module and an adaptation module. The formal optimization module, based on a simple 2 × 2 factorial design and an overlapping resolution map, is integrated with the expert system. The expert system was validated on 20 basic drugs and their 60 synthetic mixtures combined by using a random method. The rate of succes was satisfactory.