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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 67-79 
    ISSN: 0886-9383
    Keywords: Experimental design ; Multivariate calibration ; Variable selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methods of multivariate calibration use models that relate spectral data or sensor array responses to the concentrations of analytes. The goal is to insure that the calibration model can accurately estimate analyte concentrations in unknown samples not contained in the calibration set. The sensors or spectral channels (e.g. wavelengths) selected for incorporation in the model, as well as the samples selected for the calibration step, are known to have an effect on the accuracy of analysis for unknown samples. This work provides a fundamental treatment of this effect and derives criteria for optimal selection. Additionally, a proof is given for the advantage of having more sensors and calibration samples than analytes - the overdetermined case.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 19-31 
    ISSN: 0886-9383
    Keywords: Calibration ; Indirect calibration ; Multivariate ; Matrix decomposition ; PLS ; PCR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares (PLS) modeling is an algorithm for relating one or more dependent variables to two or more independent variables. As a regression procedure it apparently evolved from the method of principal components regression (PCR) using the NIPALS algorithm, which is similar to the power method for determining the eigenvectors and eigenvalues of a matrix. This paper presents a theoretical explanation of the PLS algorithm using singular value decomposition and the power method. The relation of PLS to PCR is demonstrated, and PLS is shown to be one of a continuum of possible solutions of a similar type. These other solutions may give better prediction than either PLS or PCR under appropriate conditions.
    Additional Material: 4 Tab.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 93-109 
    ISSN: 0886-9383
    Keywords: Multivariate calibration ; Error estimation ; Confidence intervals ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When arrays of non-selective sensors or overlapping spectra are used for chemical analysis, multivariate calibration must be used to relate the instrument responses to individual analytes. Using a set of carefully selected calibration samples, a multivariate mathematical model is constructed for one or more analytes. If this step is successful, the model can be used to predict the concentrations of these analytes in prospective samples. Previously, the equations required to estimate the errors in the predicted concentrations, and from these the confidence intervals, were not available because the three sources of error (measured responses from calibration data, concentrations of the analytes in the calibration set and measured responses from the unknown sample) propagated in a non-linear manner not amenable to statistical analysis. A new theory for error propagation is developed. The theory developed herein does not require estimates of the actual three sources of errors mentioned above and therefore is easy to implement. Data from near-infrared reflectance spectrometry of wheat samples were used to test the equations derived from the theory. Complete agreement between the true prediction errors and those estimated from the theory is demonstrated.
    Additional Material: 5 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 21 (1995), S. 445-466 
    ISSN: 0271-2091
    Keywords: vector-parallel computing ; Navier-Stokes ; Runge-Kutta ; domain decompostion ; CFD ; gigaflop ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A class of vector-parallel schemes for solution of steady compressible or incompressible viscous flow is developed and performance studies carried out. The algorithms employ an artificial transient treatment that permits rapid integration to a steady state. In the present work a four-stage explicit Runge-Kutta scheme employing variable local step size is utilized for the ODE system integration. The RK-4 scheme is restructured to allow vectorization and enhance concurrency in the calculation for a streamfunction-vorticity formulation of the flow problem. The parameters of the resulting RK scheme can be selected to accelerate convergence of the RK recursion. Four main procedures are considered which permit vector-parallel solution: a Jacobi update, a hybrid of the Jacobi and Gauss-Seidel method, red-black ordering and domain decomposition. Numerical performance studies are conducted with a representative viscous incompressible flow calculation. Results indicate that a scheme involving domain decomposition with a Gauss-Seidel type of update for the RK four-stage scheme is most effective and provides performance in excess of 8 Gflops on the Cray C-90.
    Additional Material: 13 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1998 (1998), S. 1673-1675 
    ISSN: 1434-1948
    Keywords: Ruthenium ; Copper ; Oxidations ; Catalysis ; Alcohols ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The oxidation of allylic and benzylic alcohols to aldehydes can be carried out at room temperature with molecular oxygen, in the presence of the bifunctional ruthenium-copper system (nPr4N)(RuO4)-CuCl acting as the catalyst.
    Additional Material: 1 Tab.
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  • 6
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 171 (1973), S. 257-260 
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Additional Material: 1 Ill.
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  • 7
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of a number of 1,3-dieneiron tricarbonyl complexes have been investigated. It has been shown that complexes derived from substituted 1,3-cyclohexadienes lose hydrogen or methane in the mass spectrometer to lead predominantly to the formation of odd electron ions containing the iron atom bonded to an aromatic system. The fragmentation route followed by these complexes and those from acyclic dienes is compared.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 166 (1973), S. 45-49 
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: The chain length distribution of products in metathesis of polybutadiene with 6-dodecene was calculated theoretically and determined experimentally by gas chromatography. Investigations with different concentrations of polybutadiene resulted in a good agreement between theory and experiment.
    Notes: Die Kettenlängen-Verteilung der Produkte bei der Metathese von Polybutadien mit 6-Dodecen wurde theoretisch berechnet und gaschromatographisch bestimmt. In Untersuchungen mit unterschiedlichen Konzentrationen des Polybutadiens zeigte sich eine weitgehende Übereinstimmung von Theorie und Experiment.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 2000 (2000), S. 655-658 
    ISSN: 1434-1948
    Keywords: Molybdenum ; Copper ; Oxidation ; Alcohols ; Catalysis ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The oxidation of activated primary and secondary alcohols to the corresponding aldehydes and ketones can be carried out with molecular oxygen, in the presence of the bimetallic molybdenum-copper system MoO2(acac)2-Cu(NO3)2 as catalyst.
    Additional Material: 1 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 60 (1927), S. 577-581 
    ISSN: 0365-9631
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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