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A two-component carbon tetrachloride system and a two-component aqueous system have been treated with the proposed strategy where only 21 calibration samples are needed, and the result showed that the predictive ability was not obviously impaired for the former system while being clearly strengthened for the latter one in comparison with a conventional way that required a calibration set of 100 samples.5 An unlooked-for experimental observation that in near-infrared spectroscopy the second overtone of aniline adsorbed by 13X molecular sieve nearly disappeared led us investigate a fundamental problem: the behavior of NIR when the outside space surrounding a molecule is too small to allow the molecule to vibrate freely.

同时，最小相关样本设计能进一步减少所需的校正样本数，且能提供更多合适变量以建立多元校正模型。这两方面的改进使模型的预测能力得以提高，其预测精度即使在水体系中也有明显的改善。五、近红外漫反射光谱在线非接触监测气-固吸附过程中出现了一个意外现象，即在近红外光谱上，被13X分子筛吸附的苯胺的二级倍频几乎完全消失了。这促使笔者深入探讨了近红外光谱的空间效应(当一分子被一足够小的刚性空间限制时，其振动的受限导致一级倍频和二级倍频强度均减少，并且后者减少的程度比前者更大)。

RESULTS The SOD activity had linear correlation with pH in the range of pH 2.2-8.0 when SOD concentration was fixed. The varication of activity after ultrosonication had linear correlcation with fluoresent intensity at 340 nm. With increase of uhtrosonic frequency, the microenviroment of tyrosine and tryptophan inside the SOD molecule was changed, then the balance of hydrophokicity and hydrophilicity inside the molecule was broken, this induced the blue shift of synchronous spectrum band and decrease of SOD activity.

结果 SOD浓度一定、pH2.2~8.0时，活性与其线性相关，超声后活性差值与340 nm荧光强度差值的线性相关；随着超声次数的增加，蛋白质SOD分子内部的酪氨酸、色氨酸所处的微环境被扰动，打破了分子内部的疏水和亲水平衡，使蛋白质的活性降低，在荧光检测中观察到普通荧光谱带蓝移，同步荧光的荧光峰位总体呈现峰位蓝移和强度下降。

Strong vicinage effects are found in both the molecule self-energy and stopping power in the early stages of explosions, but they quickly diminish with the increasing dwell time in a manner which depends on the impact molecule speed and its axis orientation.

在库仑爆炸的早期，分子离子的总自能和总阻止本领都出现了很强的临近效应，但是在爆炸的过程中，临近效应很快就消失了，消失的时间依赖于分子离子的入射速度和分子中离子键方向与碳纳米管轴线之间的夹角。

Be able to ionization happened in molecule or atom in atmosphere under machinery , brightness , static electricity , chemistry or biological energy source effect, whose outer layer electron abjunction atomic nucleus, these lose the electronic molecule or the atom is called the positive ion or the positive ion with positive charge , us.

大气中的分子或原子在机械、光、静电、化学或生物能作用下能够发生电离，其外层电子脱离原子核，这些失去电子的分子或原子带有正电荷，我们称为正离子或阳离子。

Nonlinear optical organic materials have more advantages than inorganic materials. Based on the molecule design, a new D-π-A structure NLO chromophore molecule [4-nitro-4'-N,N-di aminoazobenzene] 3 with nitro, azobenzene and epoxy is synthesized.

以环氧氯丙烷、苯胺、对硝基偶氮苯胺为原料，设计并合成了一种具有推拉电子结构、含双环氧基的偶氮类有机非线性光学发色团分子4-硝基－4'-N，N-二缩水甘油氨基偶氮苯。

Aside from pancreatic enzymes activiation and autodigestive process, recent investigations have established that the upregulation of inflammatory mediator are believed to be the critical steps in the progression of mild pancreatitis to severe pancreatitis. Tumor necrosis factor-, ThyomboxaneA2 ,ProstaglandinsI2 are all important inflammatory mediator. TNF-( is one of cytokines. It is important to the over-production of ICAM-1,VCAM-1, TXA2 andPGI2. The ICAM-1 and VCAM-1 mediate both leukocytes adhesion and migration through the endothelium into tissues to connect with injuried target cells. The TXA2 and PGI2 are the production of arachidonic acid. They are responsible for the tissue ischaemia.

肿瘤坏死因子（Tumor necrosis factor-， TNF-、血栓素A2（ThyomboxaneA2，TXA2），前列环素（ProstaglandinsI2，PGI2）均是炎症反应中重要的炎性介质，其中肿瘤坏死因子-是非常重要的细胞因子之一，它由活化的单核细胞产生，在细胞间黏附分子（Intercellular adhesion molecule-1，ICAM-1）及血管细胞黏附分子(Vascular cell adhesion molecule-1，VCAM-1的表达、血栓素A2及前列环素过量生成方面起着重要的作用，前两者是介导白细胞与内皮细胞黏附，迁移于组织并与受损的靶细胞相结合的主要媒介，是炎症反应中的重要介质，后两者是花生四烯酸的代谢产物，亦是重要的炎性介质，参与构成血液循环障碍。

The reciprocity between PPCG and caffeine molecule was also simulated and calculated.It was found that the caffeine molecule was selectively distributed in CO2 habitat,but never in γ-butyrolactone habitat.

通过对PPCG与药物分子咖啡因相互作用的分子模拟和计算，进一步了解咖啡因分子是选择性地分布到CO2结构单元的区域中，而在GBL区域无分布。

Therefore to study the molecule regulation mechanism of development and maturation of condylar cartilage in embryo, can not only discover the mechanism of its physiological rebuilding and restoration to set up the academic base for related treatment in clinic, but possiblely supply new treatment methods for trauma and destruction to articular cartilage. Histological and immunohistochemistry methods have been used to state the feature of development of the mandibular condylar cartilage, and molecule mechanism of its endochondral ossification.

目前对四肢关节软骨、生长板软骨的发生及再生修复的研究较为深入，而髁突软骨的发生、生理改建及再生修复机制的研究尚处于起步阶段，因此研究胚胎期髁突软骨发育及形成的分子调控机制，可望揭示其生理性改建及损伤修复的机制，为临床有关治疗奠定理论基础，并可能为关节软骨的损伤及破坏提供新的治疗手段。

For the stepwise mechanism, the ethylene molecule was firstly adsorbed at the Brnsted acid site via π-hydrogen bonding to form a stable complex, which then went through the protonation, leading to the formation of the ethoxide intermediate. Furthermore, the ethoxide reacted with the second ethylene molecule to form the butoxide product.

对于分步反应机理，乙烯分子首先通过π-氢键作用在酸性位形成稳定的吸附络合物，再进一步发生质子化并生成乙醇盐中间体，随后乙醇盐与第二个乙烯分子发生碳－碳键结合形成丁醇盐产物。

Therefore, the previous data of heats of formation of polynitrocubanes estimated from groupadditivity method are corrected.3. Calculations indicate that, for polynitrocubanes, there are parallel relationships between their experimental kinetic acidities pKa, the average s characters in the exocyclic carbon orbital used for the C-H bonds within each molecule, and the average C-H stretching frequencies within each molecule.

计算结果表明，多硝基立方烷的实验动力学酸性pK_a、分子内用于形成C-H键的环外碳轨道平均s成分和分子内的平均C-H伸缩频率之间，存在平行的递变关系，这对基于s_a或v_a的数值预估动力学酸性pK_a、进而指导多硝基立方烷和其它相关化合物的合成有助。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。