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Component Spectra (component + spectrum)
Selected AbstractsFuzzy-based purest wavelength selection from spectral dataJOURNAL OF CHEMOMETRICS, Issue 6-7 2006Seyed Kamaledin Setarehdan Abstract Wavelength selection is usually a useful and sometimes a necessary task in process monitoring using spectroscopic equipment. In this paper, a novel fuzzy-based purest wavelength selection algorithm from spectral data is presented. The proposed algorithm uses the pure component spectra of all chemical components within the mixture in a fuzzy logic framework to identify the set of the most important wavelengths (the set of the purest wavelengths) for a chemical component of interest. Both synthetic and real (Raman) spectral data sets were employed to evaluate the performance of the proposed algorithm. As a comparative study in the case of the real Raman data, the Evolving Window Factor Analysis (EWFA) technique is applied to both the original spectra and the selected set of the purest wavelengths for a component of interest. The resulting first singular value in EWFA is then compared to the reference concentration trend obtained using the conventional Partial Least Squares (PLS) regression model. The comparison confirms the high quality of the selected set of the purest wavelengths and the effectiveness of the proposed fuzzy-based algorithm. Copyright © 2007 John Wiley & Sons, Ltd. [source] Multivariate chemometric approach to thermal solid-state FT-IR monitoring of pharmaceutical drug compoundJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 8 2008Wei Jian Tan Abstract The study of thermal-related solid-state reaction monitored by spectroscopic method needs the use of advanced multivariate chemometric approach. It is because visual inspection of spectral data on particular functional groups or spectral bands is difficult to reveal the complete physical and chemical information. The spectral contributions from various species involved in the solid-state changes are generally highly overlapping and the spectral differences between reactant and product are usually quite minute. In this article, we demonstrate the use of multivariate chemometric approach to resolve the in situ thermal-dependent Fourier-transform infrared (FT-IR) mixture spectra of lisinopril dihydrate when it was heated from 24 to 170°C. The collected FT-IR mixture spectra were first subjected to singular value decomposition (SVD) to obtain the right singular vectors. The right singular vectors were rotated into a set of pure component spectral estimates based on entropy minimization and spectral dissimilarity objective functions. The resulting pure component spectral estimates were then further refined using alternating least squares (ALS). In current study, four pure component spectra, that is, lisinopril dihydrate, monohydrate, anhydrate, and diketopiperazine (DKP) were all resolved and the relative thermal-dependent contributions of each component were also obtained. These relative contributions revealed the critical temperature for each transformation and degradation. This novel approach provides better interpretation of the pathway of dehydration and intramolecular cyclization of lisinopril dihydrate in the solid state. In addition, it can be used to complement the information obtained from differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). © 2007 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 97: 3379,3387, 2008 [source] Effects of shear sheltering in a stable atmospheric boundary layer with strong shearTHE QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY, Issue 596 2004Ann-Sofi Smedman Abstract Data from two marine field experiments in the Baltic Sea with stable stratification have been analysed. The purpose was to test the concept of the ,detached' or ,top-down' eddies and the ,shear-sheltering' mechanism in the presence of a low-level wind speed maximum in the atmosphere. Data used include turbulence and profile measurements on two 30 m towers and concurrent wind profiles throughout the boundary layer obtained from pilot-balloon soundings. Measurements show that large eddies are being suppressed when there is a low-level wind speed maximum present somewhere in the layer 40,300 m above the water surface and when the stratification is slightly stable. The effect is seen both in normalized standard deviations of the velocity components and in corresponding component spectra. In previous work it was argued that the relatively large eddies, which dominate the low wave number spectra in measurements in the surface layer, are detached or top-down eddies generated higher up in the boundary layer, that interact with the surface layer. The low-level wind maximum introduces a distinct layer with strong vorticity which, according to the shear-sheltering hypothesis, prevents these eddies from penetrating downwards. In the limit of the wind maximum occurring at a very low height (less than about 100 m), usual turbulence statistics characteristic of the ,canonical' boundary layer are found. Combining all the statistics, it is demonstrated that the wavelength of maximum spectral energy is locally related to a turbulence length-scale, which shows that for values of the Richardson number of unity or less the effect of the local wind gradient is greater than that of static stability. The reduction of length-scale with the strength of a low-level wind maximum, explains the observed reduction (by a factor of two) of the turbulent flux of sensible heat at the surface. This result indicates that the shear-sheltering mechanism is likely to play an important role in the turbulent exchange process at the surface in sea areas where low-level wind maxima are a frequently occurring phenomenon, such as the Baltic and other large water bodies surrounded by landmasses. Copyright © 2004 Royal Meteorological Society [source] Structure, spectra and variability of some GPS radio sourcesASTRONOMISCHE NACHRICHTEN, Issue 2-3 2009X. Liu Abstract We report the results of multifrequency-VLBI observations of GHz-Peaked-Spectrum (GPS) radio sources. The VLBI structure and component spectra of some GPS sources are presented. Our VLBI results show that about 80% of the GPS galaxies exhibit a compact double or CSO-like structure, while the GPS quasars tend to show a core-jet. The component spectra of the GPS galaxies are often steep/convex, and the core has a flat spectrum but it is usually hidden or weak. In addition, we studied the variability of GPS sources by comparing new flux density measures, acquired with the Urumqi 25-m telescope at 4.85 GHz, with previous 87GB data. The results show that 44% of the GPS quasars varied higher than 10% in passed 20 years, while the fraction is only 12% for the GPS galaxies meaning that the GPS quasars are much more variable than GPS galaxies. In total, 25% of GPS sources show >10% variability at 4.85 GHz in our sample (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Application of Multivariate curve resolution-alternating least square methods on the resolution of overlapping CE peaks from different separation conditionsELECTROPHORESIS, Issue 20 2007Fang Zhang Abstract Discussed in this paper is the development of a new strategy to improve resolution of overlapping CE peaks by using second-order multivariate curve resolution with alternating least square (second-order MCR-ALS) methods. Several kinds of organic reagents are added, respectively, in buffers and sets of overlapping peaks with different separations are obtained. Augmented matrix is formed by the corresponding matrices of the overlapping peaks and is then analyzed by the second-order MCR-ALS method in order to use all data information to improve the precision of the resolution. Similarity between the resolved unit spectrum and the true one is used to assess the quality of the solutions provided by the above method. 3,4-Dihydropyrimidin-2-one derivatives (DHPOs) are used as model components and mixed artificially in order to obtain overlapping peaks. Three different impurity levels, 100, 20, and 10% relative to the main component, are used. With this strategy, the concentration profiles and spectra of impurities, which are no more than 10% of the main component, can be resolved from the overlapping peaks without pure standards participant in the analysis. The effects of the changes in the components spectra in the buffer with different organic reagents on the resolution are also evaluated, which are slight and can thus be ignored in the analysis. Individual data matrices (two-way data) are also analyzed by using MCR-ALS and heuristic evolving latent projections (HELP) methods and their results are compared with those when MCR-ALS is applied to augmented data matrix (three-way data) analysis. [source] Multi-component analysis: blind extraction of pure components mass spectra using sparse component analysisJOURNAL OF MASS SPECTROMETRY (INCORP BIOLOGICAL MASS SPECTROMETRY), Issue 9 2009Ivica Kopriva Abstract The paper presents sparse component analysis (SCA)-based blind decomposition of the mixtures of mass spectra into pure components, wherein the number of mixtures is less than number of pure components. Standard solutions of the related blind source separation (BSS) problem that are published in the open literature require the number of mixtures to be greater than or equal to the unknown number of pure components. Specifically, we have demonstrated experimentally the capability of the SCA to blindly extract five pure components mass spectra from two mixtures only. Two approaches to SCA are tested: the first one based on ,1 norm minimization implemented through linear programming and the second one implemented through multilayer hierarchical alternating least square nonnegative matrix factorization with sparseness constraints imposed on pure components spectra. In contrast to many existing blind decomposition methods no a priori information about the number of pure components is required. It is estimated from the mixtures using robust data clustering algorithm together with pure components concentration matrix. Proposed methodology can be implemented as a part of software packages used for the analysis of mass spectra and identification of chemical compounds. Copyright © 2009 John Wiley & Sons, Ltd. [source] | ||||||||||