Digital & Computer Methods ofFluorescence Analysis

本论文根据可变角同步荧光技术理论，利用数值与计算机方法对仪器产生的荧光激发发射光谱矩阵进行再处理，获得可变角同步荧光光谱以及非线性可变角同步荧光光谱。 本论文由以下三部分组成: 第一部分可变角同步荧光光谱 第二部分Fluowave的研制与功能介绍 第三部分Fluowave在多组份体系中的应用 第一部分全面深入地阐述了可变角同步荧光光谱技术理论。同步扫描荧光光谱是由Lloyd[1]首先提出的以同步波长扫描技术所获得的荧光光谱。同步波长扫描技术，即是指在扫描过程中，激发和发射单色器以相同或不同速率同时进行扫描。同步扫描荧光光谱可以分为三类： l 固定波长同步荧光光谱(CWSSF...学位：理学硕士院系专业：化学化工学院化学系_分析化学学号：19952500

Electrochemical preparation and AFM characterization of gold nanoparticles on HOPG

[中文文摘]本文以高序石墨为基底 ,氯金酸溶液为支持电解质 ,以对表面破坏力小的轻敲模式原子力显微镜为观察手段 ,研究基底的表面状态及电沉积条件对形成的纳米颗粒尺寸和形态的影响 ,并简要讨论所形成的金纳米粒子的表面Raman增强效应和对乙二醇氧化的电催化效应.[英文摘要]We present a study on the electrochemical preparation of Au nanoparticles on HOPG from HAuCl 4 solution characterized by tapping mode AFM. It has been shown that deposition on activated HOPG and non activated HOPG follows progressive and instantaneous nucleation and growth mode, respectively. The size and morphology of the nanoparticles depends on the deposition condition. Au nanoparticles of narrow size distribution of～50 nm can be prepared which has a tendency to arrange into a two dimensional order on homogeneous HOPG (nonactivated). The electrocatalytic properties and SERS properties of the Au nanoparticles are briefly discussed.自然科学基金资助项目(No：29833060

Spectroscopic Characterization on Interaction of Gold (Au ~(3+)) Biosorption by Bacillus megaterium D01

对休眠的巨大芽孢杆菌 (Bacillusmegatherium)D0 1菌体吸附Au3 + 的作用过程进行了谱学表征 .运用AAS考察了pH、时间和温度对D0 1菌体吸附Au3 + 过程的化学动力学和热力学相关参数的影响 .D0 1菌粉中硫元素含量的EDX分析说明该菌体中对Au3 + 具有还原作用的L 半胱氨酸和蛋氨酸的含量极少 ;D0 1菌体水解后葡萄糖含量的UV vis测定说明该菌体水解产物中含有一定量的还原糖 .空白的和吸附Au3 + 的D0 1菌体的FTIR检测表明该菌体细胞壁肽聚糖层糖类化合物的羟基和肽链侧链氨基酸残基离子化羧基为吸附Au3 + 的活性基团 ;肽聚糖层部分多糖的水解产物低聚糖、二糖及单糖等还原糖的半缩醛羟基游离态醛基为电子供体 ,将Au3 + 原位还原成Au0 .葡萄糖和Au3 + 相互作用的XRD和FTIR表征证明Au3 + 是在还原糖的醛基上直接被还原成Au0Biosorptive interaction of gold with resting cell of Bacillus megatherium D01 biomass has been characterized by spectroscopic techniques. The effects of pH, time and temperature on the correlation parameters of chemical kinetics and thermodynamics of the binding reaction has been investigated through the determination of the gold ion binding to the biomass using atomic absorption spectrophotometry (AAS). The analysis for sulfur content in dry powder of the D01 biomass by energy dispersive X-ray (EDX) shows that cysteine and methionine being capable of reducing Au 3+ to Au0 is very small, whereas the glucose content in hydrolysates of the biomass analyzed by ultraviolet-visible spectrophotometry (UV-vis) indicates that the amount of the reducing sugars in the biomass is much larger than 3.33%. The Fourier transform infrared (FTIR) spectroscopy on blank and gold-loaded biomass demonstrates that the active groups such as the hydroxyl group of saccharides and the ionized carboxyl group of amino acid residues on the cell wall seem to be the sites for Au 3+ binding, and the free aldehyde group of the hemiacetalic hydroxyl group from reducing sugars, i.e. the hydrolysates of the polysaccharides, serving as the electron donor, in situ reduces the Au 3+ to Au0. X-ray powder diffractometry (XRD) and FTIR spectroscopic characterizations of the interaction of Au 3+ with glucose confirm that the reduction of Au 3+ to Au0 can directly occur in the aldehyde group of the reducing sugars

Major causes of death in children less than 5 years of age in Fujian,China,2007-2010

目的分析福建省2007-2010年5岁以下儿童主要死亡原因情况及特征,为制定干预措施提供科学依据。方法 分析死因登记信息网络报告系统上报的福建省2007-2010年5岁以下儿童死因及特征。结果 2007-2010年福建省共报告6 166例5岁以下儿童死亡病例,年平均死亡率为6.28/万,各年龄组即0--岁、1--岁、2--岁、3--岁、4--5岁的死亡率分别为44.89/万、5.48/万、3.28/万、2.38/万、1.76/万。1岁以下占78.74%,1岁以下死亡儿童出生28d内死亡的占64.33%;病例的死亡时间均匀的分布在12个月份,没有明显的高峰时间;死亡地点主要在住院死亡(63.87%),最高诊断依据主要是单纯临床诊断(53.50%),最高级别诊断单位主要是地市级医院(42.96%);前5位的死因分别为围产期疾病、先天异常、伤害、流行性感冒和肺炎、传染病和寄生虫病,合计构成比为69.45%。结论 福建省2007-2010年5岁以下儿童死亡中,以婴儿死亡居多,婴儿死亡中又以新生儿死亡居多。围产期疾病、先天异常、伤害是5岁以下儿童死亡的三大死因。5岁以下儿童死因中先天性异常的比例在逐年上升,循环系统疾病比例在逐年下降。Objective To analyze major causes of death in children under 5 years of age in Fujian,China,and to provide scientific evidence for the protection of infants and young children.Methods The data of 2007-2010 death cases were collected from China Disease Report Information System for children under 5 years of age in Fujian.Microsoft Excel and SPSS 15.0 packages were respectively used to establish the database and to analyze the data.Results A total of 6 166 death cases were reported from 2007 to 2010 for children less than 5 years of age.Death rate was 62.8 /lakh on average.The death rates of children under 1,2,3,4 and 5 years of age were 448.9,54.8,32.8,23.8 and 17.6/lakh,respectively.The number of infant death accounted for 78.74% of cases.64.33% of infant death occurred in newborn babies.There was no seasonal difference for the cases of death.Most cases of death(63.87%) occurred in hospital.The top five causes of death were periparturient diseases,congenital malformations,injuries,influenza and following pneumonia,infectious and parasitic diseases,respectively,together of which accounted for 69.45% of death cases.Conclusion Newborn babies and infants were high risk groups for the death of children under 5 years of age in Fujian.The increasing trend of congenital malformation related death suggests the importance of prenatal screening testing

Performance of Some Density Functional Methods in the Prediction of the Adiabatic Electron Affinities

In this paper,we examined the performance of 12 density functionals(B3LYP,X3LYP,O3LYP,PBE0,B3PW91,BLYP,OLYP,OPBE,PBE,BPW91,VSXC and TPSS),combined with two basis sets[DZP++ and 6-311+G(3df,2p)] in the prediction of the adiabatic electron affinities against a set of 91 well-established experimental values.We have reached a conclusion that all these modern functionals are ge-nerally good,giving a mean absolute deviation(MAD)less than 0.24 eV.B3LYP and X3LYP are among the most reliable methods for this test set.When the DZP++ basis set is adopted,X3LYP is the best with a MAD of 0.14 eV,while B3LYP leads to a MAD of 0.16 eV.When the basis set is extended to 6-311+G(3df,2p),B3LYP improves its MAD to 0.13 eV,while the MAD of X3LYP remains to be 0.14 eV.Most hybrid functionals outperform the corresponding GGA functinals,with the exception of PBE0.The meta-GGA functionals(VSXC and TPSS)are not necessarily better than the GGA functionals.Our calculations also reveal that there are flaws associated with the OPTX exchange functional in the calculations of EA.国家自然科学基金(批准号:20525311,20533030)资

金纳米粒子的电化学制备和AFM表征(英文)

本文以高序石墨为基底 ,氯金酸溶液为支持电解质 ,以对表面破坏力小的轻敲模式原子力显微镜为观察手段 ,研究基底的表面状态及电沉积条件对形成的纳米颗粒尺寸和形态的影响 ,并简要讨论所形成的金纳米粒子的表面Raman增强效应和对乙二醇氧化的电催化效

The Establishment and Technical Approach of PC Cluster

[中文文摘]以RedHat 6.2为操作系统建立基于DQS(Distributed Queueing System,分布式队列管理系统)的计算集群系统(Pc Cluster)。该系统提供Gaussian98、GAMESS2000、Xiamen99给用户进行的量子化学计算,用户根据作业的大小选择所要使用的CPU的个数,如单CPU计算、双CPU并行计算、四CPU并行计算(由2台服务器来完成)。本文主要对构建过程中出现的有关技术和解决方法进行深入的探讨。整个PC Cluster有良好的性价比,且安全可靠、运算速度快,它有望发展成为一个重要的科学计算系统。[英文文摘]A PC Cluster based on DQS (Distributed Queueing System) for scientific computation has been established with Red-Hat6.2 operation system. Gaussian98, GAMESS2000, Xiamen99 are provided for quantum chemistry calculation. Users can choose the number of CPU in terms of their tasks, such as single,, dual, quadruple CPUs. The technical aspect for the PC Cluster was discussed in details. The whole system which costs little and has good quality is reliable and safe. It is anticipated that it would be an important system for scientific computation

Preliminary Study on the Mechanism of Non- enzymatic Bioreduction of Precious Metal Ions

Preliminary study on the mechanism of non- enzymatic bioreduction of gold,silver,platinum,palladium and rhodium ions by Bacillus megatherium D01 biomass has been carried out by means of TEM,XRD,XPS and FTIR methods. The results showed that after contacted with D01 biomass,Au3＋ has been completely reduced to elemental,cell bound Au0 for 2h and about 45％ Rh3＋ to Rh0 for 2 d at 30℃ and pH 3.5 without biochemical or chemical cofactors; the cardinal mechanism of D01 cell accumulating metal ions was biosorption,and the primary location where biosorption occurred was the D01 cell wall; active groups such as carbonyl of amido bond and carboxyl on the cell wall may complex or chelate with the precious metal ions; and aldose and ketose,i.e.,hydrolysate of part polysaccharide on the cell wall in acidic medium,served as the election donor,and reduced soluble precious metal ions to atoms.国家自然科学基金资助项目!（ 29876026,29743001）&

Fluorimetric Determination of Acetylspiramycin by Color Reaction of Sulfuric Acid

提出了硫酸颜色反应用于乙酰螺旋霉素的荧光测定新方法.乙酰螺旋霉素本身为弱荧光物质，与浓硫酸反应后生成强荧光物质，所得产物有较强的荧光（λEX＝280nM，λEM＝490nM），其强度与乙酰螺旋霉素的浓度在50μg/l~40Mg/l的范围内线性关系良好.方法的检测限为36μg/l.本法还可直接用于尿液和片剂中乙酰螺旋霉素的定量分析，回收率分别为81.7%~82.6%和92.3%~110.8%.A new fluorimetric method for the determination of acetylspiramycin by the color reaction of sulfuric acid is proposed.Acetylspiramycin is a weak fluorescent substance itself and reacts with sulfuric acid to form a high fluorescent substance( λ ex =280 nm,λ em =490 nm).The fluorescence intensities are proportional to the concentrations of acetylspiramycin over the range of 0.05～20.0 mg/L.The limit of detection is 36 μg/L The recoveries of acetylspiramycin in urine and tablets are 81.7%～82.6% and 92.3%～110.8%, respectively

Synchronized Fluorhatric Determination of Acetylspiramycin by Color Reaction of Sulfuric Acid

提出了硫酸颜色反应用于乙酰螺旋霉素的荧光法测定的新方法。乙酰螺旋霉素本 身为弱荧光物质，与浓硫酸反应后生成强荧光物质。以 △λ＝ 16 nM进行同步扫描，所得的同 步荧光光谱在490nM处的荧光强度与乙酰螺旋霉素的浓度在20μg/l-7Mg/l的范围内线性 关系良好。方法的检测限为 7μg/l。本法可直接用于尿液中乙酰螺旋霉素的定量分析，回收 率为 83.3%~ 88.7%。A new fluorimetric methed for the determination of acetylspiramycin by the color reaction of sulfuric acid is proposed.Acetylspiramycin (AC-SPM) is a weak fluorescent substance itself and it can react with sulfuric acid to form an intensive fluorescent substance(λex.= 474 nm, λem = 490 nm).Using △λ = 16 nm for the synchronized scanning, the fluorescence intensity (λ = 490 nm) was proportional to the concentrations of AC-SPM over the range of 20 μg/L -- 7 mg/L.The detection limit was 7.0 μg/L.The recoveries of AC-SPM in urine and tablets were 83.3% -- 88 .7%.福建省自然科学基