人工神经网络研究进展及其在光谱分析中的应用

介绍最常用的人工神经网络——BP神经网络的原理、结构及其研究进展,评述了人工神经网络在光谱分析中的应用。     

稳健算法及其在红外光谱分析中的应用

总结了稳健主成分分析、稳健主成分回归、稳健偏最小二乘回归和稳健连续回归等各种稳健算法的新近成果. 研究表明,稳健算法可以检测并规避异常值的影响. 稳健算法应用红外光谱分析中可望优化定性、定量预测模型.     

化学中的虚拟现实技术及其在光谱分析化学中的应用展望

虚拟现实技术是计算机和信息科学在处理多维信息空间总是中的支撑技术。本文简单介绍了虚拟现实技术,综述了它在化学中应用情况,特别是在分子构模研究领域中的最新进展。展望了虚拟现实技术光谱分析化学中的应用前景,详细讨论了在ＩＣＰ－ＡＥＳ中的实现步骤。     

标准化α系数在X荧光光谱分析中的应用

通过一系列实验发现：在X荧光光谱分析中，在一定的准确度要求下，调整α系数可以消除因仪器性能变化所带来的影响，该方法简单、快速。     

分离富集技术在现代发射光谱分析中的应用与进展

近年来,在运用原子发射光谱法(AES)进行地质、生物、环保、农业和工业等样品的分析时,经常要求测定μg·ml~(-1),ng·ml~(-1)甚至pg·ml~(-1)级的痕量元素,而且分析对象也日益复杂多样,常用的ICP-AES虽然有很高的灵敏度,但要直接测定痕量元素,也是很困难的。因此,必须采用分离富集技术与之相配合。在发射光谱分析中,分离富集技术的采用,可使分析检出限、精密度和准确度获得有效改善,并使方法的应用范围得到扩大。广义地讲,现代发射光谱分析应该是一系列分析操作(包括物理的、化学的处理过程,仪器的和非仪器的分析过程)的总称,远非单纯的仪器测定。     

PB-700微型计算机在光谱分析数据处理中的应用

本文使用PB-700微型计算机和通用的BASIC语言编制了摄谱法光谱分析数据处理程序。选择了合理的计算方法。该程序能够打印一个完整的分析报告结果单。计算的分析结果与手工作图得到的分析结果是一致的。     

电化学氢化物发生法的进展及其在原子光谱分析中的应用

对电化学氢化物发生法及其在原子光谱分析中的应用进行了较为详细的评述,并提出了其今后的发展方向,如扩大可测定元素的范围;加强电化学氢化物发生反应过程中电极反应机理的探讨;加强干扰消除方法和应用方面的研究等.     

纳米催化共振散射光谱分析

共振散射光谱技术是利用荧光分光光度计的同步扫描技术建立起来的一项光谱分析新技术,具有简便、快速、灵敏度高等优点,在蛋白质、核酸、无机离子等痕量分析中得到应用.结合本课题组近年来的研究工作,本文综述了共振散射光谱技术在免疫纳米催化、核酸适配体纳米催化分析中的应用.     

Nanocatalytic resonance scattering spectral analysis

The resonance scattering spectral technique has been established using the synchronous scanning technique on spectrofluorometry.Because of its advantages of simplicity,rapidity and sensitivity,it has been widely applied to analyses of proteins,nucleic acids and inorganic ions.This paper summarizes the application of immunonanogold and aptamer modified nanogold(AptAu) catalytic resonance scattering spectral technique in combination with the work of our group,citing 53 references.     

ECHELE／CCD感耦等离子体原子发射光谱中信噪比和分析动态范围的研究

ＥＣＨＥＬＥ／ＣＣＤ感耦等离子体原子发射光谱中信噪比和分析动态范围的研究杨原，王小如，应海，覃事栋，万婷，黄本立（厦门大学化学系，厦门，３６１００５）关键词ＣＣＤ模式噪音，ＩＣＰ－ＡＥＳ，ＣＣＤ动态范围扩展电荷感应耦合器件（ＣＣＤ）和中阶梯光栅（ＥＣ...     

Supervised principal components: a new method for multivariate spectral analysis

The supervised principal components (SPC) method was proposed by Bair and Tibshirani for statistics regression problems where the number of variables greatly exceeds the number of samples. This case is extremely common in multivariate spectral analysis. The objective of this research is to apply SPC to near‐infrared and Raman spectral calibration. SPC is similar to traditional principal components analysis except that it selects the most significant part of wavelength from the high‐dimensional spectral data, which can reduce the risk of overfitting and the effect of collinearity in modeling according to a semi‐supervised strategy. In this study, four conventional regression methods, including principal component regression, partial least squares regression, ridge regression, and support vector regression, were compared with SPC. Three evaluation criteria, coefficient of determination (R²), external correlation coefficient (Q²), and root mean square error of prediction, were calculated to evaluate the performance of each algorithm on both near‐infrared and Raman datasets. The comparison results illustrated that the SPC model had a desirable ability of regression and prediction. We believe that this method might be an alternative method for multivariate spectral analysis. Copyright © 2013 John Wiley & Sons, Ltd.     

测定锗的二极管阵列检测-流动注射分光光度法

研究了在溴化十六烷基三甲铵（ＣＴＭＡＢ）存在下，锗与２，３，７－三羟基－９－小杨基荧光酮－６（ＳＡＦ）的显色反应，采用二极管阵列检测器，建立了检测微量锗的流动注射分光光度法。将该法应用于食品和中草药中锗的测定，取得了满意的结果。锗在０～３．０ｍｇ／Ｌ范围内线性良好，检出限为０．０１２ｍｇ／Ｌ，样品加标回收率为８１．０％～９８．５％，相对标准偏差小于８．４％。实验表明，该法灵敏、快速，准确度高、精密     

CCD阵列检测-激光诱导荧光光度法测定食品中锌

利用自行组装的激光诱导荧光 CCD阵列检测器 计算机联用装置 ,建立了测定食品中锌的灵敏方法。在乙酸 乙酸铵缓冲溶液 (pH 4 )中 ,Zn(Ⅱ )与SCN- 、若丹明B(RhB)反应生成Zn SCN RhB配合物 ,经乙醚萃取后 ,在激发波长 5 32nm和发射波长 5 80nm进行荧光强度测定。研究了表面活性剂对Zn SCN RhB配合物荧光强度的影响 ,优化了荧光反应及食品样品的处理条件 ,并用于食品试样中锌的测定。方法的检出限为 4ng·ml- 1,加标回收率为 90 .0 %～ 110 .0 % ,相对标准偏差为 2 .0 %～ 9.7% ,能满足食品卫生检验的要求。     

Application of infrared spectral searching and data bases to compound identification

Recent advances in FTIR spectral searching and information storage are changing database utilization. Our efforts in the development of algorithms for spectral searching, database development and specific illustrative examples of database utilization will be highlighted.     

Chemiluminescence spectral analysis of styrene-butadiene and acrylonitrile-butadiene rubbers using a multichannel Fourier-transform chemiluminescence spectrometer

The chemiluminescence spectra of styrene-butadiene and acrylonitrile-butadiene rubbers isothermally heated in the range between room temperature and 200 °C were measured with a multichannel Fourier-transform chemiluminescence spectrometer. The observed spectra were analyzed by a least-squares fit using a Gaussian function to determine the peak intensity and the peak wavelength of emission bands. It was found that the peak wavelength of acrylonitrile-butadiene rubbers was slightly longer than that of styrene-butadiene rubbers due to the influence of the nitrile groups. The peak intensity of chemiluminescence from styrene-butadiene rubbers decreased with the styrene content, while that from hydrogenated acrylonitrile-butadiene rubbers increased with the iodine value. From these experimental results, it is concluded that the content of double bonds in the butadiene units in rubbers is measurable by chemiluminescence spectral analysis.     

Quantitative surface analysis performed with an imaging photoelectron spectrometer

The paper gives an outline of the basic principle of our imaging technique for XPS. The advantage of the concept is its excellent applicability to quantitative pixel information. This idea is verified by two examples which are representative for routine problems in XPS. These are quantitative surface analysis and determination of overlayer thicknesses. A lateral resolution of at least 0.2 mm is achieved and thus a pixel size of 0.2 mm × 0.2 mm can be quantified automatically by means of numerical algorithms without need of reference samples.Dedicated to Professor Günther Tölg on the occasion of his 60th birthday