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.     

2－氰基－4－硝基苯胺的薄层色谱紫外光度分析

本文应用薄层色谱紫外光度法，测定了产品中的主要成分２－氰基－４－硝基苯胺和杂质，得到了满意的分析结果。与经典化学法比较，这种方法具有简单、快速、精确的特点。回收率９９％～１０１％，相对标准偏差０．７％～１．１％，２－氰基－４－硝基苯胺含量在０～１３５μｇ／２５ｍＬ范围内遵守比耳定律。     

6－脱氧－6－羟乙基氨基β－CD的合成及表征

６－脱氧－６－羟乙基氨基β－ＣＤ的合成及表征罗美明，谢如刚，赵华明（四川大学化学系成都６１００６４）关键词环糊精，合成，结构表征环糊精（ＣＤ）是由多个Ｄ－吡喃葡萄糖以α（１，４）糖苷键连接而成的一类环状低聚糖，是略呈锥形的圆筒状分子，其伯羟基和仲羟基...     

几种螯合剂解镍致小鼠胰脏毒作用比较

小鼠腹腔注射氯化镍溶液(5 mg Ni/kg)染毒，观察了N-苯甲基-D-葡糖氨基二硫代甲酸钠(BGD)、二乙氨基二硫代甲酸钠(DDTC)、二羟乙氨基二硫代甲酸钠(DHED)及meso-2，3-二巯基丁二酸钠(DMSA)等螯合剂对镍致小鼠胰脏毒性的解毒作用。镍染毒后引起小鼠胰脏胰蛋白酶活性升高和羧肽酶A活性降低以及组织中镍、钙、锌浓度增加；镍染毒30 min和24 h后进行各螯合剂治疗(剂量均为400 μmol/kg)，BGD、DDTC和DMSA可明显抑制上述变化，其中BGD解镍毒效果最好、自身毒性最小、对镍致小鼠胰脏毒性有更好的解毒作用。     

Theoretical and experimental studies of the electrochemistry of <Emphasis Type="Italic">p</Emphasis>-aminophenol on a golden electrode

The geometric parameters, vibrational frequencies, and thermochemical values of p-quinonimine (p-AQ) and p-aminophenol (p-AP) were computed ab initio (IIF) and by the density functional theory (DFT) method with the 6-31G(d, p) basis set. Cyclic voltammetry with a golden electrode of p-AP solutions in phosphate buffers at pH 7.30 showed that the standard electrode potential of half reaction for p-QI and p-AP was 0.728 V. The standard electrode potentials of half reactions for p-QI and p-AP were calculated using the free energies and solvation energies of p-QI, p-AP, p-benzoquinone (p-BQ), and hydroquinone (p-HQ). The results showed that the standard electrode potential of half reaction for p-QI and p-AP was 0.743 V at the B3LYP/6-31G(d, p) level and 0.755 V at the HF/6-31G(d, p) level. The standard electrode potentials computed at the B3LYP/6-31G(d, p) and HF/6-31G(d, p) levels were close to their experimental values. The article is published in the original.     

锌与小儿神经系统及代谢性疾病

综述了锌在小儿神经系统疾病和内分泌代谢性疾病中的作用及临床意义，尤其是对癫痫的发病起重要作用，大量资料证明高锌与癫痫发作有关，其血锌值明显高于健康儿童，因此在治疗中不要轻易补锌。还综述了锌与智能发育障碍、生长发育障碍、多动症、胎儿畸形、遗传性感音神经性聋等疾病的关系及在治疗糖尿病、肝豆状核变性等内分泌和代谢性疾病时要注意维持锌的正常动态平衡。     

A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g)

A three-dimensional global potential energy surface for the ground (X (1)Sigma(+)(g))electronic state of HgH(2) is constructed from more than 13,00 ab initio points. These points are generated using an internally contracted multireference configuration interaction method with the Davidson correction and a large basis set. Low-lying vibrational energy levels of HgH(2), HHgD, and HgD(2) calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins. The majority of the vibrational energy levels up to 9000 cm(-1) are assigned with normal mode quantum numbers. Our results indicate a gradual transition for the stretching vibrations from the normal mode regime at low energies to the local mode regime near 9000 and 8000 cm(-1) for HgH(2) and HgD(2), respectively, as evidenced by a decreasing energy gap between the (0,0,n(3)) and (1,0,n(3)-1) vibrational states and bifurcation of the corresponding wave functions.     

钛胶的制备条件和物性关系

钛胶是新型有广泛用途的催化剂载体。本实验测定了钛胶的孔容、比表面积、铁含量和晶型结构；研究了钛胶的制备条件和物性关系，得到一些有实用价值的实验结果。     

Models of steroid binding based on the minimum deviation of structurally assigned 13C NMR spectra analysis (MiDSASA)

This paper develops a quantitative k-nearest neighbors modeling technique. The technique is used to demonstrate that a compound's biological binding activity to a receptor can be calculated from the minimum of the square root of the sum of squared deviations (SSSD) of a structurally assigned chemical shift on a template between the unknown compound to be predicted and a set of known compounds with known activities. When building models of biological activity, nonlinear relationships are built into the input training data. If a model is developed by selecting only compounds with minimum structurally assigned chemical shift deviations from the unknown compound, some of the nonlinear relationships can be removed. The smaller the total chemical shift deviation between a compound with known activity and another compound with unknown activity, the more likely it will have similar biological, chemical, and physical properties. This means that a model can be produced without rigorous statistics or neural networks. This technique is similar to structure-activity relationship (SAR) modeling, but instead of relying on substructure fragments to produce a model, this new model is based on minimum chemical shift differences on those substructure fragments. We refer to this method as minimum deviation of structurally assigned spectra analysis (MiDSASA) modeling. Modeling by the minimum deviation concept can be applied to other chemoinformatic data analyses such as metabolite concentrations in metabolic pathways for metabolomics research. A MiDSASA template model for 30 steroids binding the corticosterone binding globulin based on the activity factors of the two nearest compounds had a correlation of 0.88. A MiDSASA template model for 50 steroids binding the aromatse enzyme based on the average activity of the four nearest compounds had a correlation of 0.71.     

Role of thiol-disulfide exchange in insulin binding to its receptor.

The effects of reduction by DTT, oxidation by DTNB and treatment with NEM on the thiol contents and insulin binding to its receptor in mice liver membranes were studied. Reduction with DTT leads to a parallel increase in the thiol content and the specific binding of insulin to the membrane. Scatchard analysis of the results shows little change in the number of binding sites but a twofold increase of the binding constant. Washing the membrane with bound insulin by a DTT containing buffer results in a more marked increase in the release of bound insulin than washing with buffer alone, suggesting that part of the insulin is bound to its receptor by covalent disulfide linkages through a thiol-disulfide exchange reaction and reduction with DTT leads to a marked increase in this "disulfide-linked" insulin. Treatment with DTNB or NEM of the DTT-reduced membrane seems to reverse the effect of DTT reduction, although the reaction of the untreated membrane with DTNB or NEM had little or no effect on the specific binding of insulin. It is suggested that initially, part of the thiols responsible for the exchange reaction may not be available for reaction with DTNB and reduction with DTT generates further thiols leading to increased specific binding in general and increased insulin binding to the receptor through covalent disulfide linkages in particular.