峰形类比巧析法在红外光谱实验教学中的应用

通过红外光谱实验教学,把理论知识贯穿于实验操作和解析中,选取典型的化合物,采用峰形比较法,让学生掌握解析红外谱图的一般规律。     

准二级压缩空气源热泵系统的变工况试验研究

介绍了准二级涡旋压缩机空气源热泵系统,对研制出的具有蒸汽喷射的涡旋压缩机空气源热泵系统样机进行了大范围变工况试验研究,获得机组在各工况下的输入功率、制热量、COP、排气温度的变化。通过变工况实验,综合考虑制热量、COP和机组工作稳定性,得出准二级压缩热泵系统最佳中间补气压力为1200kPa~1400kPa。研究结果可为准二级压缩系统设计与应用提供参考。     

鸡粪堆肥水溶性有机物特征紫外吸收光谱研究

采用紫外-可见吸收光谱,对不同堆肥时期样品中水溶性有机物(DOM)的特征吸收参数进行了研究。结果显示,堆肥进行时样品DOM中的非腐殖质物质不断转化为腐殖质类物质,并且腐殖质物质的芳构化及分子量增加,腐殖化程度加大,同时苯环结构上的脂肪链降解成羰基、羧基等官能团。相关性分析显示,相同DOM浓度(DOC)样品在254与280nm的吸收值SUVA254,SUVA280,226～400nm吸光度的积分A226～400两两间均达到极显著正相关,与DOC均显著负相关,但以A226～400与DOC相关性最高;253和203nm吸光度比值E253/E203与SUVA254,SUVA280及A226～400均达到显著相关,但与DOC的相关性不如后三者;250和365nm吸光度比值E250/E365及465和665nm吸光度比值E465/E665与其他参数均不相关。分析结果表明,随着堆肥的进行DOM稳定度增加,对重金属配位能力增强;在所研究的紫外-可见光谱吸收参数中,A226～400最能反映堆肥腐熟度变化。     

荧光光谱数据解析中的信息冗余初步研究

提出了光谱数据解析中的信息冗余系数的问题,从光谱数据处理过程中波段优化选择的方法入手,考察了多环芳烃(polycyclic aromatic hydrocarbons,PAHs)中的蒽、芘和菲三组分混合体系的荧光光谱数据,采用化学计量学中的主成分回归分析和波段变量选择的窗口移动法,通过理论分析和实验论证得到结论:(1)荧光光谱信号中存在信息冗余;(2)经冗余优化后的荧光光谱数据可以反演出更真实的样本的定量信息,对光谱重叠严重的多组分混合体系,采用冗余优化分析过的数据可以增加预测模型的灵敏度和稳定性。     

BP神经网络用于肝炎患者舌诊近红外光谱的研究

为了对肝炎患者进行快速无创检测,用BP人工神经网络(ANN)方法在健康人与肝炎患者之间对人体舌面近红外光谱的反射率的关系进行关联方面的研究。分别采集了健康人和肝炎患者的舌左边、舌右边、舌下左边络脉、舌下右边络脉以及舌尖各部位各25例受试者的光谱数据,构造了一个3层神经网络结构,将所采集的各光谱数据进行归一化反射率预处理后作为神经网络的输入,建立了BP神经网络模型,分别选取对应的各个部位的40例作为训练样本集,用剩下的10例未知的样本进行预测,各部位测试的结果其相对偏差均在0.2以下,分类正确率为100%,达到满意的预测精度。结果表明提出的BP神经网络用于光谱舌诊进行无创检测识别不同病证提供了重要的参考价值。     

Segmented circular LD arrays side-pumped a Nd:YAG laser rod

We design a Nd:YAG module with symmetrical LD side-pumped structure in a periodical arrangement between circular LD arrays and holders. This novel design has great potential to be used in compact and miniature laser systems. Design optimization and simulation on thermal effects have been performed. An experiment has also been carried out. The experiment results indicate the all-solid-state laser with the-Nd:YAG module can stably operate in the range of 10–30 Hz with no controlling temperature by TE cooler. The laser beam had a divergence angle less than 3.8 mrad and a maximum output pulse of 174 mJ has been obtained at the pump current of 50 A and working frequency of 23 Hz, corresponding to optical-optical conversion efficiency of 40.2%.     

A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles

In this article, various energies and geometries of pure platinum nanoparticles and those of platinum nanoparticles with adsorbed OH were investigated. Fourteen different platinum clusters of 3–40 atoms were studied using spin-unrestricted density functional theory (DFT) with a double numerical plus polarization basis set. This range of sizes gave enough information for establishing the general trends that were the primary goal of the study. Three different shapes of platinum clusters were presented, and the effect of cluster size on binding energy, total energy, and HOMO–LUMO energy gap was investigated. Subsequently, same calculations were performed for those selected Pt clusters with OH adsorbate on the surface. The results show that the stability of both the pure clusters and the clusters with adsorbed OH molecule increases with an increase of cluster size. This fact indicates that direct influence of the size of Pt cluster on the reaction rate is possible, and the understanding of how cluster size would affect binding energy is important. As expected, the effect of cluster size on total energy of molecule was shown to be a linear function independent of cluster type. We also found that optimized (stable) Pt clusters were bigger in size than that of the initial clusters, or clusters with bulk geometry.     

A New Dimeric Alkaloid from the Leaf of Psychotria calocarpa

Psychotriasine was isolated from the leaves of Psychotria calocarpa (Rubiaceae). The structure was established by spectroscopic methods including 2D‐NMR analysis. To the best of our knowledge, psychotriasine is the first example of a dimeric tryptamine‐related alkaloid that contains a free N^α‐methyltryptamine unit in the molecule.     

A novel preparation of macroscopic beads of porous silica

We report a new method for preparing porous silica beads using a high internal phase emulsion (HIPE) sol–gel templating method. The method uses a silica sol based HIPE and does not rely on a polymeric support to produce the final structure. As a result beads may be formed readily in large numbers. The beads have an open porous structure commensurate with the formation of a HIPE precursor phase. We also describe how the rheology of the HIPE reflects the formation of an open porous structure and how the viscosity of the HIPE can affect the shape of the beads and how HIPE destabilization may be used to vary the pore size.     

Fragmentation study of iridoid glycosides and phenylpropanoid glycosides in Radix Scrophulariae by rapid resolution liquid chromatography with diode‐array detection and electrospray ionization time‐of‐flight mass spectrometry

Rapid resolution liquid chromatography (RRLC) coupled with diode array detection (DAD) and electrospray ionization time‐of‐flight mass spectrometry (ESI‐TOF MS) method was applied to the mass spectral study of a series of naturally occurring iridoid glycosides and phenylpropanoid glycosides in Radix Scrophulariae, which provides higher speed and increased sensitivity without loss of resolution. With dynamic adjustment as the key role of the fragmentor voltage and confirmed with authentic standards, valuable structural information regarding the nature of both the glycoside skeletons was thus obtained. Most compositions were found to possess organic acid moiety such as cinnamoyl, caffeoyl and ferulyol. Besides extensive fragmentation of the carbohydrate moiety, losses of the hydroxyl and glucose residue units showed in the spectra, permitting the exploration of the skeleton and the identity of substituents in the molecule. Ten major iridoid glycosides and 10 phenylpropanoid glycosides were identified or tentatively characterized based on their retention times, UV and TOF MS data. The major fragmentation pathways of PGs in Radix Scrophulariae obtained through the MS data was schemed systematically for the first time, which provides a reference for other PGs derivatives. Copyright © 2009 John Wiley & Sons, Ltd.