卷烟主流烟气中巴豆醛在线光谱分析方法研究

卷烟主流烟气是卷烟燃烧时被人体吸食到体内的主要气体,其减焦降害已成为全社会高度关注的问题。在各种卷烟主流烟气组分中,巴豆醛以其强烈的基因毒性,成为国家规定的卷烟中七种主要有害指标物之一。传统的巴豆醛分析方法大都采用高效液相色谱法等实验室分析方法,需繁琐的样品前处理过程,无法测量巴豆醛的实时浓度,难以准确评估巴豆醛对人体健康的影响。为了快速、准确地检测卷烟主流烟气中的巴豆醛组分,本研究搭建了一套可以直接与吸烟机耦合的傅里叶红外光谱分析系统（FTIR）,并创新性开发过采样数据驱动光谱分析方法（ODDSA）,从复杂、变动的卷烟主流烟气中准确提取巴豆醛的光谱组分信息。ODDSA方法从实验设计入手,采用随机设计的思路尽可能模拟实际卷烟样品的分布范围,以构建具备良好光谱数据结构的样品集。在此基础上,创新性地将高密度小波变换引入红外光谱数据的处理过程中,以时/频双域过采样的方式提升了光谱解析分辨率,进而降低了其他基质组分对巴豆醛光谱信息的干扰。最后,发展改良竞争自适应重加权采样方法,从多倍冗余的高密度小波系数中准确提取待测物质的最佳变量组合,由此构建高质量的巴豆醛光谱定量分析模型。为了验证ODDSA方法的有效性,实验中采集了15种典型市售卷烟品牌,每个品牌在线采集8支样品的主流烟气红外光谱,随后采用随机挑选的25个验证集样本对ODDSA方法进行验证。结果表明,检验集的线性拟合系数为0.971,相对均方根误差为5.5%,其预测精度能有效满足卷烟主流烟气中巴豆醛的在线分析需求,并可拓展到环境二手烟气中其他组分的在线监测,进而为吸烟与健康评估提供全新手段。     

基于2,6-吡啶酰胺及三嗪结构单元的[1+1]及[2+2]型Schiff碱大环的合成及表征

前体二醛2-二乙胺基-4,6-二(2-甲氧基-4-醛基苯氧基)-1,3,5-三嗪(A)分别与前体二胺N,N'-(2-氨基苯基)-2,6-二甲酰亚胺吡啶(B1),及N,N'-(3-氨基苯基)-2,6-二甲酰亚胺吡啶(B2)发生脱水缩合反应合成了Schiff碱大环M1和M2。采用1H NMR、 FT-IR、 MS、 UV-...     

A method for calibrating the position error of phase retrieval with transverse translation diversity in optical wavefront measurement

We present a method for calibrating the position error of phase retrieval with transverse translation diversity in optical wavefront in situation where the position error sharply influences algorithm precision. This method involves testifying that the essence of the position error in phase retrieval is the translation in frequency domain and the minimum of iterative error against position error reaches when there is no position error. Then the least square method is used for fitting the relationship between the iterative error and the assumed position error in polynomial function. The computer simulations used to prove the validity of this method are described. The results indicated that this method can calibrate the position error to approximately 1/500 mm which nearly has no influence on the phase retrieval.     

Interaction of Moxifloxacin with Bovine Hemoglobin and Effect of the Coexistent Drugs on the Reaction

The interaction between moxifloxacin (MXFX) and Bovine Hemoglobin (BHb) was investigated at different temperatures by fluorescence spectroscopy. Results showed that the quenching mechanism of MXFX on BHb was a static quenching process with Förester spectroscopy energy transfer. The primary binding for MXFX was located at β-37 Tryptophan residue in hydrophobic cavity of BHb. Besides, weak negative cooperativity was found in drug's binding with BHb. Synchronous spectra revealed that the microenvironment and the conformation of serum albumin were changed during the reaction. Most antibiotics had no effect on the system of BHb-MXFX, except quinolone antibiotics. The system had good stability.     

Wavelength modulation diode laser absorption spectroscopy for high-pressure gas sensing

A general model for 1f-normalized wavelength modulation absorption spectroscopy with nf detection (i.e., WMS-nf) is presented that considers the performance of injection-current-tuned diode lasers and the reflective interference produced by other optical components on the line-of-sight (LOS) transmission intensity. This model explores the optimization of sensitive detection of optical absorption by species with structured spectra at elevated pressures. Predictions have been validated by comparison with measurements of the 1f-normalized WMS-nf (for n = 2–6) lineshape of the R(11) transition in the 1st overtone band of CO near 2.3 μm at four different pressures ranging from 5 to 20 atm, all at room temperature. The CO mole fractions measured by 1f-normalized WMS-2f, 3f, and 4f techniques agree with calibrated mixtures within 2.0 %. At conditions where absorption features are significantly broadened and large modulation depths are required, uncertainties in the WMS background signals due to reflective interference in the optical path can produce significant error in gas mole fraction measurements by 1f-normalized WMS-2f. However, such potential errors can be greatly reduced by using the higher harmonics, i.e., 1f-normalized WMS-nf with n > 2. In addition, less interference from pressure-broadened neighboring transitions has been observed for WMS with higher harmonics than for WMS-2f.     

TiO2 Nanotube Array/Monolayer Graphene Film Schottky Junction Ultraviolet Light Photodetectors

Schottky junctions made from a titanium dioxide nanotube (TiO₂NT) array in contact with a monolayer graphene (MLG) film are fabricated and utilized for UV light detection. The TiO₂NT array is synthesized by the anodization and the MLG through a simple chemical vapor deposition process. Photoconductive analysis shows that the fabricated Schottky junction photodetector (PD) is sensitive to UV light illumination with good stability and reproducibility. The corresponding responsivity (R), photoconductive gain (G), and detectivity (D*) are calculated to be 15 A W^?1, 51, and 1.5 × 10¹² cm Hz^1/2 W^?1, respectively. It is observed that the fabricated PD exhibits spectral sensitivity and a simple power‐law dependence on light intensity. Moreover, the height of the Schottky junction diode is derived to be 0.59 V by using a low temperature I–V measurement. Finally, the working mechanism of the TiO₂NT array/MLG film Schottky junction PD is elucidated.     

气相中Fe+催化CO与N2O循环反应的理论计算研究

采用密度泛函UB3 LYP/6-311+ G(2d)方法研究了Fe+在基态和激发态与CO与N2O反应的反应机理.全参数优化了反应势能面上各驻点的几何构型,用频率分析方法和内禀反应坐标(IRC)方法对过渡态进行了验证,并用UB3LYP/6-311++G(3df,3pd)、单点垂直激发等方法分别进行各驻点单点能校正,四重态和六重态反应势能面交叉点CP确定,计算结果表明,该反应为两步反应,且反应机理都为插入一消去反应,势能面上的两个交叉点能够有效降低反应的活化能,这在动力学和热力学上都是有利的.     

飞秒激光剥蚀-多接收电感耦合等离子质谱原位微区分析青铜中铅同位素组成-以古铜钱币为例

建立了飞秒激光剥蚀-多接收电感耦合等离子质谱(fLA-MC-ICPMS)铅同位素原位微区分析方法,分别利用溶液法(SN-MC-ICPMS)和激光剥蚀法(fLA-MC-ICPMS)对15个铜(黄铜,青铜)国家标准物质进行了实验分析,测试的结果表明CuPb12(GBW02137)中Pb同位素组成非常均一,可作为以铜为基体的青铜、黄铜及铜矿中Pb同位素原位微区分析的外部参考物质。对CuPb12进行了112次fLA-MC-ICPMS Pb同位素分析测试,其加权平均值与溶液法测定的Pb同位素比值在2σ误差范围内完全一致,208 Pb/204 Pb和207Pb/206Pb比值的内部精度RSE分别小于90和40ppm,外部精度RSD分别小于60和30ppm。利用本实验室建立的fLA-MC-ICPMS分析方法对13个古铜钱币中Pb同位素进行了原位微区无损伤分析,测试结果表明,不同朝代古钱币中Pb同位素组成差异较大,即使同一朝代的古钱币其Pb同位素组成也不尽相同。     

潘宁源放电的全三维电磁粒子模拟/蒙特卡罗碰撞数值算法研究

深入研究潘宁放电的物理机制, 研制了全三维高品质算法粒子模拟软件(PIC), 设计并添加了相应物理情景的蒙特卡罗碰撞模块(MCC), 并对电子、氢分子离子(H₂⁺)、氢正离子(H⁺)、氢三正离子(H₃⁺)同时进行了跟踪, 成功研制了全三维电磁PIC/MCC数值算法. 结合国内研究较热的潘宁放电模型, 对该算法进行模拟验证. 模拟结果显示: 采用有效的滤波算法能抑制电磁数值噪声, 电子能量呈麦克斯韦分布, 由于电子的径向漂移和加速导致离子源顶端H₂⁺产量较大. 关键词： 潘宁离子源 高品质算法 粒子模拟/蒙特卡罗     

结直肠癌细胞株及细胞核的傅里叶变换红外光谱研究

运用傅里叶变换红外光谱技术研究了正常组织(30例)和细胞株(SW 620),正常细胞核和癌变细胞核的红外光谱特征,为红外光谱诊断结直肠癌奠定了细胞及亚细胞水平的实验基础。将所得光谱图的峰位及峰强比进行统计分析发现:细胞株(SW 620)和癌变细胞核中谱带(2 925,1 240和1 085cm-1)的峰位均向高波数移动(p<0.05),而谱带1 400cm-1的峰位均向低波数移动(p<0.05);细胞株(SW 620)中峰强比(I1 650/I1 460,I1 400/I1 460,I1 240/I1 460,)较正常组织升高(p<0.05),而I1 740/I1 460则降低(p<0.01)。癌变细胞核中(I1 650/I1 460,I1 400/I1 460,I1 240/I1 460)较正常细胞核亦升高(p<0.05).这些差异可作为区别组织良恶性的指标。