基于ELM算法的羊肉水分含量的快速无损检测

在近红外光谱900-1700nm的波长范围内采集南疆羊肉的光谱数据,来研究水分含量的快速无损检测.为减弱非目标因素对光谱的影响,采用SNV和去趋势法对光谱数据进行预处理.为降低建模的复杂度,去除共线性的影响,采用连续投影算法和相关系数法相结合选取8个特征波长变量,最后使用PLS和ELM算法分别进行建模.实验表明,与采用全光谱波段建模相比,采用特征波长变量建模,PLS和ELM算法的运行时间都大大缩短,并且在运行时间和预测精度上,ELM算法均优于PLS算法.ELM算法采用8个特征波段变量建模,预测精度达到0.9768,均方误差为4.4291e-04,相关系数为0.7603,运行时间可控制在1e-04s之下,这可为研发羊肉水分含量的便携式检测装置提供理论参考.     

一种面向PX装置成品杂质含量检测的拉曼光谱分析法

面向对二甲苯(PX)成品的在线分析问题,为克服色谱分析法的不足,本文提出了一种基于拉曼光谱的PX成品杂质含量分析方法。为了克服激光中心波长与功率波动带来的不良影响,提出了激光中心波长自动校正与PX特征峰归一化方法;同时,结合相关分析获取了主要杂质的特征波段,并采用偏最小二乘算法进行定量分析。针对11个未知样本,PLS模型对甲苯(MB)、乙苯(EB)、间二甲苯(MX)、邻二甲苯(OX)的标准预测误差分别为0.03%、0.11%、0.02%、0.03%。实验结果表明,拉曼光谱法能够快速、准确且无损地测定PX成品中主要杂质的含量,为在线拉曼分析系统的开发奠定了方法基础。     

Exhaled breath condensate: Determination of non-volatile compounds and their potential for clinical diagnosis and monitoring. A review

Exhaled breath condensate is a promising, non-invasive, diagnostic sample obtained by condensation of exhaled breath. Starting from a historical perspective of early attempts of breath testing towards the contemporary state-of-the-art breath analysis, this review article focuses mainly on the progress in determination of non-volatile compounds in exhaled breath condensate. The mechanisms by which the aerosols/droplets of non-volatile compounds are formed in the airways are discussed with methodological consequences for sampling. Dilution of respiratory droplets is a major problem for correct clinical interpretation of the measured data and there is an urgent need for standardization of EBC. This applies also for collection instrumentation and therefore various commercial and in-house built devices are described and compared with regard to their design, function and collection parameters. The analytical techniques and methods for determination of non-volatile compounds as potential markers of oxidative stress and lung inflammation are scrutinized with an emphasis on method suitability, sensitivity and appropriateness. The relevance of clinical findings for each group of possible non-volatile markers of selected pulmonary diseases and methodological recommendations with emphasis on interdisciplinary collaboration that is essential for future development into a fully validated clinical diagnostic tool are given.     

A Robust Near-Infrared Calibration Model for the Determination of Chlorophyll Concentration in Tree Leaves with a Calibration Transfer Method

A method based on piecewise direct standardization was developed to directly predict leaf chlorophyll concentrations by correction of near-infrared spectra to construct a robust calibration model. Chinar, camphor, and gingko leaves collected from two growth intervals were evaluated. Spectral pretreatment methods and wavelength selection were investigated. The first derivative combined with stability competitive adaptive reweighted sampling before piecewise direct standardization provided the best performance. Under the optimized parameters, the root mean square error of prediction was significantly reduced by using piecewise direct standardization. This study demonstrates that the calibration model may be used to rapidly characterize chlorophyll concentrations across species and growth intervals.     

Simultaneous Differential Pulse Adsorptive Stripping Determination of Imipramine and Its Metabolite Desipramine by the PLS‐1 Multivariate Method

A method, using stripping differential pulse voltammetry, for the simultaneous determination of Imipramine and its metabolite Desipramine is reported. Both compounds produce, at glassy carbon electrode, an electrochemical signal due to an adsorptive‐oxidative process. The voltammograms show a very high overlap degree between IM and DE peaks. The multivariate calibration method PLS‐1 was employed for the simultaneous determination of both compounds. An experimental design together with the response surface methodology has been used to find the optimum experimental conditions. The developed procedure has been utilized in the analysis of fortified human serum samples with good recovery values for each analyte.     

导数光谱多组分标定法对阿司匹林、扑热息痛及水杨酸的同时测定

采用导数光谱多组分标定法,根据中心合成设计建立标定集和预测集,将PLS和PCR应用于阿司匹林、扑热息痛及水杨酸混合物的零阶和一阶导数光谱,从而实现了混合物中各组分的同时测定.实验结果表明,阿司匹林、扑热息痛及水杨酸的吸收光谱严重重叠;由于各组分零交叉点重合,零交叉点比光谱-导数分光光度法无法同时测量混合物中各组分的含量...     

PLS分析与RBF神经网络耦合环境模型

鉴于城市大气环境质量受到诸多复杂因素影响,且各因素间存在多重相关性,本文将偏最小二乘(PLS)分析与人工神经网络径向基网络(RBF)耦合,建立偏最小二乘径向基神经网络模型(PLSRBF),应用于贵阳大气环境质量的检验和预测。实例表明:PLSRBF模型可对原多自变量模型进行降维简化,并可有效提取解释变量信息,防止信息丢失,且具有较强的拟合能力。     

Tailoring noise frequency spectrum to improve NIR determinations

Near infrared spectroscopy (NIR) contains excessive background noise and weak analytical signals caused by near infrared overtones and combinations. That makes it difficult to achieve quantitative determinations of low concentration samples by NIR. A simple chemometric approach has been established to modify the noise frequency spectrum to improve NIR determinations. The proposed method is to multiply one Savitzky-Golay filtered NIR spectrum with another reference spectrum added with thermal noises before the other Savitzky-Golay filter. Since Savitzky-Golay filter is a kind of low-pass filter and cannot eliminate low frequency components of NIR spectrum, using one step or two consecutive Savitzky-Golay filter procedures cannot improve the determination of NIR greatly. Meanwhile, significant improvement is achieved via the Savitzky-Golay filtered NIR spectrum processed with the multiplication alteration before the other Savitzky-Golay filter. The frequency range of the modified noise spectrum shifts toward higher frequency regime via multiplication operation. So the second Savitzky-Golay filter is able to provide better filtering efficiency to obtain satisfied result. The improvement of NIR determination with tailoring noise frequency spectrum technique was demonstrated by both simulated dataset and two measured NIR spectral datasets. It is expected that noise frequency spectrum technique will be adopted mostly in applications where quantitative determination of low concentration sample is crucial.     

含氢聚硅氧烷含氢量的红外光谱测定研究

本文利用含氢聚硅氧烷中的Si-H键在2 172 cm~(-1)处的吸收峰,选择四甲基四氢环四硅氧烷作为模型化合物,用偏最小二乘法建立了红外光谱法测定含氢聚硅氧烷中含氢量的方法,其有效测量范围为0.0043～0.5365 mg/mL,回收率在91%～106%之间.