Computer-Assisted Solution of Chemical Problems—The Historical Development and the Present State of the Art of a New Discipline of Chemistry

The topic of this article is the development and the present state of the art of computer chemistry, the computer-assisted solution of chemical problems. Initially the problems in computer chemistry were confined to structure elucidation on the basis of spectroscopic data, then programs for synthesis design based on libraries of reaction data for relatively narrow classes of target compounds were developed, and now computer programs for the solution of a great variety of chemical problems are available or are under development. Previously it was an achievement when any solution of a chemical problem could be generated by computer assistance. Today, the main task is the efficient, transparent, and non-arbitrary selection of meaningful results from the immense set of potential solutions—that also may contain innovative proposals. Chemistry has two aspects, constitutional chemistry and stereochemistry, which are interrelated, but still require different approaches. As a result, about twenty years ago, an algebraic model of the logical structure of chemistry was presented that consisted of two parts: the constitution-oriented algebra of be- and r-matrices, and the theory of the stereochemistry of the chemical identity group. New chemical definitions, concepts, and perspectives are characteristic of this logic-oriented model, as well as the direct mathematical representation of chemical processes. This model enables the implementation of formal reaction generators that can produce conceivable solutions to chemical problems—including unprecedented solutions—without detailed empirical chemical information. New formal selection procedures for computer-generated chemical information are also possible through the above model. It is expedient to combine these with interactive methods of selection. In this review, the Munich project is presented and discussed in detail. It encompasses the further development and implementation of the mathematical model of the logical structure of chemistry as well as the experimental verification of the computer-generated results. The article concludes with a review of new reactions, reagents, and reaction mechanisms that have been found with the PC-programs IGOR and RAIN.     

三元稀土萃取分离工艺中有效分离系数的研究

本文通过计算机模拟计算,对恒定混合萃取比的三元稀土萃取分离工艺中有效分离系数的变化规律进行了研究,并在串级萃取理论的基础上提出了一种采用有效分离系数确定三元稀土萃取分离工艺参数的方法。     

二维卷积在动力学分析中的应用

本文用计算机模拟和二维卷积研究了稀土与间乙酰基偶氮氯膦的显色反应，选择不同的模型参数可描述这类反应的细节，二维卷积则增强对叠合二维谱的分辨。     

Computer interactive identification system for polycyclic aromatic hydrocarbons in reversed-phase microcolumn liquid chromatography

Summary A computer interactive identification system is proposed which is based on the relationship between retention and molecular properties such as the size and shape of polycyclic aromatic hydrocarbons (PAHs). This system offers an automatic analytical process for liquid chromatography, providing a reliable identification of the separated components. The identification can be further enhanced by the use of multiple detectors such as a multichannel UV detector. The system can be used for optimization procedures, resulting in a highly automatic complex analytical system.     

计算机模式识别法对甲状腺机能亢进症微量元素谱的研究

据Mahlanobis距离判别法，利用计算机多元统计判别程序，对14例甲亢思者和21例健康人的血清中锌、铁、铜、锰、镁和锶等元素浓度差异进行分类判别研究。选择锌、铁、钙、锶作判别特征参量时，患者和健康人的分类准确率为100％，服碘前与服碘后的甲亢患者分类准确率为92.7％，分类研究指出，甲亢患者血清中的铁和锶浓度高于健康人，经服碘治疗后，患者血清中上述元素浓度降低与健康人相近。     

COMPUTER SIMULATION OF A SINGLE POLYMER CHAIN IN DIFFERENT SOLVENTS

In the present paper, the behavior of a single polymer chain under various solvent conditions was modeled by self-avoiding walks (SAW) with nearest neighbors attraction Δε on a simple cubic lattice. Determination of the θ-condition wasbased on the numerical results of the mean square radius of gyration and end-to-end distance. It was found that at the θtemperatue Δε/kT equals -0.27. The exponents a in the Mark-Houwink equation with different interaction parameters areconsistent with the results of experiments: under θ-condition, a = 0.5, and for a good solvent α= 0.74-0.84, respectively.     

对DSC单峰纯度测定法的评述

指出了当前流行的差示扫描量热法DSC单峰法测样品纯度所基于的假定有一些不确切的地方,并用计算机动态摸拟了DSC实验过程,结果证实了本文的论断。     

Computer optimization of separation in gas-solid chromatography,optimization model and computer-modified mapping procedure

Summary This paper proposes an optimization model for gas-solid chromatographic separations in a non-linear programming form and an approximate equation of the plate height for the model. A computer-modified mapping procedure is also described for searching the optimum separation conditions. Just five experiments and about 20 minutes of the computer time are needed to establish the optima of column temperature and of the carrier gas linear velocity. The relative deviation between the predicted and the experimental values was found to be within 20% for the plate heights, and within 1.5% for the retention times.