共查询到19条相似文献,搜索用时 453 毫秒
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为实现复烤片烟常规化学成分的模型在不同品牌傅里叶变换近红外仪器上的使用与共享,以贵州产区复烤片烟样品为研究对象,利用Kennard-Stone算法选择标准样品,将偏移量校正(BC)、截距斜率校正(SBC)和光谱空间转换(SST)等3种模型转移算法应用于不同品牌傅里叶变换近红外仪器的模型转移,并对3种模型转移算法的转移结果进行分析。结果表明:将复烤片烟常规化学成分的主机模型直接应用于从机预测时,主机和从机的预测值之间存在显著性差异;采用BC、SBC和SST可以实现不同品牌傅里叶变换近红外仪器的模型转移,其中SST转移结果最优。 相似文献
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探讨了基于不同数据预处理方法的正交信号校正在秸杆饲料近红外光谱模型传递中的应用.以141个秸杆青贮饲料样品为研究对象,以其粗蛋白含量为目标参数,研究了基于无处理、局部中心化、全局中心化和Z-score标准化预处理方法的正交信号校正,在源仪器(SPECTRUM ONE NTS)和目标仪器1(ANTA-RIS)与目标仪器2(FOSS 6500)之间的模型传递效果.实验表明:对于两台傅里叶变换型近红外光谱仪,采用局部中心化、全局中心化和Z-score标准化预处理方法的正交信号校正均可成功实现模型传递,其中局部中心化和全局中心化法的作用效果基本一致,且优于Z-score标准化法.对于傅立叶变换和光栅型近红外光谱仪,全局中心化的作用效果明显优于其它3组处理效果,且只有全局中心化预处理的正交信号校正传递后的模型可用于实际预测. 相似文献
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傅里叶变换技术在紫外可见光谱区的应用 总被引:13,自引:3,他引:13
本文评述了傅里叶变换在紫外可见光谱区的应用,探讨了傅里叶变换在紫外可见光谱学以及信号处理两方面的内容。详细介绍了傅里叶变换在紫外可见区遇到的问题、主要优点和发展前景。 相似文献
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为探讨光栅型与傅里叶变换型近红外分析仪之间模型传递的应用效果,选取国产鱼粉为近红外光谱样本,DS2500F型近红外分析仪为源仪器,MPA型近红外分析仪为目标仪器,采用分段直接校正(PDS)方法实现近红外光谱传递。分别建立水分、粗蛋白质、粗脂肪、蛋氨酸和赖氨酸等组分的预测模型,通过交互验证决定系数(R2cv)、交互验证标准误差(RMSECV)、马氏距离(MD)、系统偏差(Bias)、预测均方根误差(RMSEP)和相对分析误差(RPD)等参数,多维度评估光谱传递后所建预测模型的效果。结果表明,DS2500F仪器的近红外光谱传递到MPA型仪器时,所建国产鱼粉的水分、粗蛋白质、粗脂肪、蛋氨酸、赖氨酸的预测模型与MPA型仪器原始预测模型各参数对比无显著差异,预测效果基本一致,说明国产鱼粉在DS2500F仪器上的近红外光谱通过传递可以替代MPA型仪器的原始光谱,间接实现了模型传递,且具有良好的适用性和共享性,可提高近红外预测模型的应用效率。 相似文献
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由于傅里叶变换谱学有许多突出优点,它引起了现代化学家的很大注意。现代谱学中的傅里叶变换核磁共振(FT-NMR),傅里叶变换红外光谱(FT-IR),傅里叶变换质谱(FT-MS)等技术国内外已有许多文献介绍。最近电化学也出现了快速傅里叶变换电化学弛豫测定法(FFT-ERM),它对于研究电化学动 相似文献
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Calibration model transfer is essential for practical applications of near infrared (NIR) spectroscopy because the measurements of the spectra may be performed on different instruments and the difference between the instruments must be corrected. An approach for calibration transfer based on alternating trilinear decomposition (ATLD) algorithm is proposed in this work. From the three-way spectral matrix measured on different instruments, the relative intensity of concentration, spectrum and instrument is obtained using trilinear decomposition. Because the relative intensity of instrument is a reflection of the spectral difference between instruments, the spectra measured on different instruments can be standardized by a correction of the coefficients in the relative intensity. Two NIR datasets of corn and tobacco leaf samples measured with three instruments are used to test the performance of the method. The results show that, for both the datasets, the spectra measured on one instrument can be correctly predicted using the partial least squares (PLS) models built with the spectra measured on the other instruments. 相似文献
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该研究利用一维尺度不变特征变换(SIFT)算法寻找烟叶近红外光谱(Near infrared spectroscopy,NIRS)的稳定特征波长,根据样品精密度测试光谱筛选的波长计算重现率和重现度,采用L_9(3~3)正交表优化SIFT算法中的相关参数,使重现率和重现度尽可能高。基于优化的参数和主机上10个代表性样品的光谱,筛选出10个稳定特征波长集合,以这些波长集合并集的光谱响应为自变量,采用偏最小二乘(PLS)方法构建烟叶总植物碱NIRS模型(简称SIFT-PLS)。该模型直接传递到3台从机后,对3台从机样品总植物碱的平均相对预测误差(MRE)均满足小于6%的企业内控要求,而全光谱模型(WW-PLS)直接转移后仅1台从机的MRE满足要求,经分段直接校正(PDS)方法校正从机光谱后,WW-PLS模型也仅对1台从机的MRE小于6%。采用SIFT算法筛选稳定特征波长建立的NIRS模型可在3台从机直接共享,无需转移集,不需对从机光谱或光谱模型进行校正,实现了真正意义的无标样NIRS模型的直接转移。 相似文献
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拉曼光谱成像技术是基于拉曼散射效应所开发的一项现代检测技术,在现代生产、科学研究过程中使用非常广泛。拉曼光谱信号受荧光效应和仪器等方面的影响,往往会产生基线漂移,严重影响对信号特征的进一步提取。因此,必须对拉曼光谱信号进行基线校正。传统的基线校正方法,只针对单一光谱信号,计算量较大,在处理由大量拉曼信号组成的成像数据时,耗时较长且效果不佳。该文提出一种基于临近比较的快速基线校正方法,根据在相同背景下采集的光谱之间的相关性,实现快速基线校正,提高了拉曼成像数据的处理速度。 相似文献
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In the present study, we developed a comprehensive strategy to evaluate matrix effect (ME) and its impact on the results of isotope dilution mass spectrometry (IDMS) in analysis of chloramphenicol (CAP) residues in milk powder. Stable isotope-labeled internal standards do not always compensate ME, which brings the variation of the ratio (the peak area of analyte/the peak area of isotope). In our investigation, impact factors of this variation were studied in the extraction solution of milk powder using three mass spectrometers coupled with different ion source designs, and deuterium-labeled chloramphenicol (D5-CAP) was used as the internal standard. ME from mobile phases, sample solvents, pre-treatment methods, sample origins and instruments was evaluated, and its impact on the results of IDMS was assessed using the IDMS correction factor (θ). Our data showed that the impact of ME of mobile phase on the correction factor was significantly greater than that of sample solvent. Significant ion suppression and enhancement effects were observed in different pre-treated sample solutions. The IDMS correction factor in liquid–liquid extraction (LLE) and molecular imprinted polymer (MIP) extract with different instruments was greater or less 1.0, and the IDMS correction factor in hydrophilic lipophilic balance (HLB) and mix-mode cation exchange (MCX) extract with different instruments was all close to 1.0. To the instrument coupled with different ion source design, the impact of ME on IDMS quantitative results was significantly different, exhibiting a large deviation of 11.5%. Taken together, appropriate chromatographic conditions, pre-treatment methods and instruments were crucial to overcome ME and obtain reliable results, when IDMS methods were used in the quantitative analysis of trace target in complex sample matrix. 相似文献
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An interlaboratory study involving 32 time‐of‐flight static SIMS instruments from 13 countries has been conducted. In Part I of the analysis of data, we showed that 84% of instruments have excellent repeatabilities of better than 1.9% and that a relative instrument spectral response (RISR) can be used to evaluate variations between different generic types of instrument. Use of the RISR improves comparability between instruments by a factor of 33. Here, in Part II, we study the accuracy of the mass scale calibration in TOF‐SIMS and evaluate instrument compatibility with G‐SIMS. We show that the accuracy of calibration of the mass scale is much poorer than generally expected (?60 ppm for peaks <200 u and ?150 ppm for a large molecular peak at 647 u). This is a major issue for analysts. Elsewhere, we have developed a detailed study of the factors affecting the mass calibration and have developed a generic protocol that improves accuracy by a factor of 5. Here, this framework of understanding is used to interpret the results presented. Furthermore, we show that eight out of the ten participants submitting data for G‐SIMS could use operating conditions that generated G‐SIMS spectra of the PC reference material. This demonstrates that G‐SIMS may be conducted with a wide variety of instrument designs. © Crown Copyright 2007. Reproduced by permission of the Controller of HMSO. Published by John Wiley & Sons, Ltd. 相似文献
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统计方法在提高密度泛函理论准确性的研究进展 总被引:1,自引:0,他引:1
介绍了神经网络方法、线性回归分析方法和支持向量机模型的原理及其对密度泛函理论计算结果修正的研究进展.这3种统计方法在改进密度泛函理论计算结果准确性方面均有着很大的作用.最后讨论了3种方法亟待解决的问题并对其发展进行了展望. 相似文献
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An univariate method is proposed for background correction in on-line gradient liquid chromatography-Fourier transform infrared (LC-FTIR) spectrometry using acetonitrile:water as mobile phase components. The method is based on the calculation of the ratio of absorbances (AR) at two characteristic wavenumbers for each spectrum. This parameter is subsequently used to locate the most appropriated eluent spectrum within a reference spectra matrix (RSM) to be subtracted from each spectrum included in the sample chromatogram. To correct minor changes in eluent spectra intensity during the elution of analytes, a correction factor (Kf), defined as the ratio of the absorbance of the sample and the selected eluent spectrum at a defined wavenumber was determined. The performance of the procedure was evaluated by correcting an on-line gradient LC-FTIR injection of a mixture of two pesticides (Atrazine and Diuron). Using the AR of the absorbance at 2248.6 and 2256.3 cm(-1) and a Kf at 2248.6 cm(-1), the correlation factors between FTIR spectra extracted at the peak apex from the LC-FTIR chromatogram and those obtained from pure pesticide standards were 0.975 and 0.94 for Atrazine and Diuron, respectively. 相似文献
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In this paper we evaluate methods for standardization of Raman spectra that are required to improve spectral correlation computations between spectra measured on different instruments. Five commercially-available 785 nm Raman spectrometers from different vendors were included in the study. These spectrometers have diverse specifications and performance levels and range in size from laboratory-based instruments to field-deployable portable and handheld platforms. Since each Raman spectrometer has different characteristics, spectra obtained on one instrument cannot readily be compared to a library acquired on a different instrument without performing various types of spectral corrections (standardization). We outline a procedure that combines previously established Raman shift and intensity correction protocols with a resolution matching step to facilitate the comparison of a centralized master library with spectra acquired on different geographically distributed Raman spectrometers. The standardization procedure is effective in reducing the inherent instrument-to-instrument variability so that spectra from different spectrometers can be compared and reliable results obtained using library-based spectral correlation methods. The findings have important implications for the ability to transfer Raman spectral libraries between instruments. 相似文献