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  • 1990-1994  (8,092)
  • 1925-1929
  • 1890-1899
  • Analytical Chemistry and Spectroscopy  (7,463)
  • Industrial Chemistry and Chemical Engineering  (629)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 21-36 
    ISSN: 0886-9383
    Keywords: GRAM ; Tucker ; Unfold ; NBRA ; Second-order ; Three-way ; PARAFAC ; Trilinear ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: If an analytical instrument or instrumental method gives a response matrix when analyzing a pure analyte, the instrument or instrumental method is called a second-order method. Second-order methods that generate a response matrix for a pure analyte of rank one are called rank-one second-order methods. If the response matrix of a pure analyte is not rank one, essentially two cases exist: medium rank (between two and five) and high rank (greater than five). Subsequently, medium- and high-rank second-order calibration tries to use medium- and high-rank second-order methods to analyze for analytes of interest in a mixture. A particular advantage of second-order methods is the ability to analyze for analytes of interest in a mixture which contains unknown interferences. Keeping this advantage is the challenge on moving away from rank-one second-order calibration methods. In this paper a medium-rank second-order calibration method is proposed based on least-squares restricted Tucker models. With this method the second-order advantage is retained.
    Additional Material: 2 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 81-93 
    ISSN: 0886-9383
    Keywords: Sensory evaluation ; Cumulative ranks ; Assessor variation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A graphical method of assessing differences between sets of rankings based on cumulative ranks is developed. The method can be used to identify rankings that differ over all or just part of the range of objects ranked. The method is applied to an example of sensory evaluation of green peas in which ten assessors scored six attributes on each of 60 samples.
    Additional Material: 4 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 155-168 
    ISSN: 0886-9383
    Keywords: Trilinear models ; Tensorial resolution ; PARAFAC ; Swamps ; Two-factor degeneracy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The alternating least squares PARAFAC algorithm is a useful tool for resolving trilinear three-way data arrays. Occasionally, however, it becomes bogged down for many iterations in the vicinity of a poor quality resolution before moving on to a much superior optimum fit. We investigate this behavior in a simulation study and suggest ways of overcoming the obstacles it presents.
    Additional Material: 5 Ill.
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  • 5
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 181-203 
    ISSN: 0886-9383
    Keywords: RAFA ; GRAM ; Eigenvalues ; Bias ; Variance ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Rank annihilation factor analysis (RAFA) is a method for multicomponent calibration using two data matrices simultaneously, one for the unknown and one for the calibration sample. In its most general form, the generalized rank annihilation method (GRAM), an eigenvalue problem has to be solved. In this second paper expressions are derived for predicting the bias and variance in the eigenvalues of GRAM. These expressions are built on the analogies between a reformulation of the eigenvalue problem and the prediction equations of univariate and multivariate calibration. The error analysis will also be performed for Lorber's formulation of RAFA. It will be demonstrated that, depending on the size of the eigenvalue, large differences in performance must be expected. A bias correction technique is proposed that effectively eliminates the bias if the error in the bias estimate is not too large. The derived expressions are evaluated by Monte Carlo simulations. It is shown that the predictions are satisfactory up to the limit of detection. The results are not sensitive to an incorrect choice of the dimension of the factor space.
    Additional Material: 3 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 301-302 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 305-331 
    ISSN: 0886-9383
    Keywords: Pyrolysis ; Mass spectroscopy ; Multivariate analysis ; Biological material identification ; Convexity ; Cones ; Subspaces ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This work addresses the classification of high-dimensional time-dependent pyrolysis mass spectra of biological samples. The aim was the detection and classification of biological agents, and the developed approach resembles mixture analysis. The data were projected on to a low-dimensional subspace using singular value decomposition. Then a convex cone was formed on this subspace, showing as its corners physically meaningful components of the sample. This technique enabled separation of a biological material signal largely independent of the absolute amount of sample. The detection of the presence of any biological material could be accomplished based on the convex cone alone, without other reference to the mass spectra. Automated clustering of samples was successfully carried out using a minimal spanning tree.
    Additional Material: 20 Ill.
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  • 11
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 373-373 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 12
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 13
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 37-44 
    ISSN: 0886-9383
    Keywords: Bootstrap ; Confidence interval ; Non-linear regression ; Monte Carlo methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Non-linear regression models describing the toxicity of a mixture of rotenone and pyrethrins as an insecticide, the catalytic dehydration of n-hexyl alcohol and the Michaelis-Menten model for characterizing reaction rates in enzyme systems will be used to illustrate the accuracy of bootstrap methods in non-linear regression. Classical and bootstrap confidence intervals for the parameter estimates will be presented.
    Additional Material: 5 Tab.
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  • 14
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 15
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 102-102 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 16
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 111-125 
    ISSN: 0886-9383
    Keywords: PLS regression algorithm ; Kernel ; Many-variable data sets ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A fast PLS regression algorithm dealing with large data matrices with many variables (K) and fewer objects (N) is presented For such data matrices the classical algorithm is computer-intensive and memory-demanding. Recently, Lindgren et al. (J. Chemometrics, 7, 45-49 (1993)) developed a quick and efficient kernel algorithm for the case with many objects and few variables. The present paper is focused on the opposite case, i.e. many variables and fewer objects. A kernel algorithm is presented based on eigenvectors to the ‘kernel’ matrix XX TYYT, which is a square, non-symmetric matrix of size N × N, where N is the number of objects. Using the kernel matrix and the association matrices XXT (N × N) and YYT (N × N), it is possible to calculate all score and loading vectors and hence conduct a complete PLS regression including diagnostics such as R2. This is done without returning to the original data matrices X and Y. The algorithm is presented in equation form, with proofs of some new properties and as MATLAB code.
    Additional Material: 5 Ill.
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  • 17
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 169-174 
    ISSN: 0886-9383
    Keywords: Kernel algorithm ; PLS ; SVD ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Lindgren et al. (J. Chemometrics, 7, 45-49 (1993)) published a so-called kernel algorithm for PLS regression of Y against X when the number of objects is very large. The algorithm is based solely on deflation of the cross-product matrices XTX, YTY and XTY. The algorithm is now described in a shorter and more transparent way and compared with a similar algorithm for the singular value decomposition of XTY.
    Additional Material: 1 Ill.
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  • 18
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 19
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 241-241 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 20
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 273-285 
    ISSN: 0886-9383
    Keywords: GRAM ; Least-squares problem ; Eigenvalue problem ; NIPALS ; Performance index ; Condition number ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we discuss the practical implementation of the generalized rank annihilation method (GRAM). The practical implementation comes down to developing a computer program where two critical steps can be distinguished: the construction of the factor space and the oblique rotation of the factors. The construction of the factor space is a least-squares (LS) problem solved by singular value decomposition (SVD), whereas the rotation of the factors is brought about by solving an eigenvalue problem. In the past several formulations for GRAM have been published. The differences essentially come down to solving either a standard eigenvalue problem or a generalized eigenvalue problem. The first objective of this paper is to discuss the numerical stability of the algorithms resulting from these formulations. It is found that the generalized eigenvalue problem is only to be preferred if the construction of the factor space is not performed with maximum precision. This is demonstrated for the case where the dominant factors are calculated by the non-linear iterative partial least-squares (NIPALS) algorithm. Several performance measures are proposed to investigate the numerical accuracy of the computed solution. The previously derived bias and variance are proposed to estimate the number of physically significant digits in the computed solution. The second objective of this paper is to discuss the relevance of theoretical considerations for application of GRAM in the presence of model errors.
    Additional Material: 1 Ill.
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  • 21
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 299-301 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
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  • 22
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 23
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 349-363 
    ISSN: 0886-9383
    Keywords: Variable selection ; PLS ; Calibration ; Modelling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modified PLS algorithm is introduced with the goal of achieving improved prediction ability. The method, denoted IVS-PLS, is based on dimension-wise selective reweighting of single elements in the PLS weight vector w. Cross-validation, a criterion for the estimation of predictive quality, is used for guiding the selection procedure in the modelling stage. A threshold that controls the size of the selected values in w is put inside a cross-validation loop. This loop is repeated for each dimension and the results are interpreted graphically. The manipulation of w leads to rotation of the classical PLS solution. The results of IVS-PLS are different from simply selecting X-variables prior to modelling. The theory is explained and the algorithm is demonstrated for a simulated data set with 200 variables and 40 objects, representing a typical spectral calibration situation with four analytes. Improvements of up to 70% in external PRESS over the classical PLS algorithm are shown to be possible.
    Additional Material: 9 Ill.
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  • 24
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 25
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 409-421 
    ISSN: 0886-9383
    Keywords: Deconvolution ; FT-IR spectroscopy ; Protein conformations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In a variety of spectroscopic techniques the fundamental problem exists of determination of the individual spectral components, intrinsically overlapped in the measured spectrum. This is a typical deconvolution problem and several methods and techniques have been proposed for its solution in the technical literature, but suggestions of new approaches are still of interest. A new deconvolution procedure is presented here based on the use of the conjugate gradient minimization algorithm with the addition of sutiable constraints directly obtained by the application to the measured spectrum of the second-derivative operator or more sophisticated resolution enhancement procedures. Since in the examined case deconvolution essentially requires the minimization of a non-convex function, the use of such constraints is extremely important to supply suitable input parameters to the conjugate gradient algorithm to avoid obtaining minimum points which have no physical meaning. In our case each spectral compoent used for deconvolution has been assumed to have a Gaussian analytical definition fully identified by three parameters (amplitude, central frequency, spectral bandwidth), so that the input values required to start the deconvolution process are the number M of Gaussian components and 3M suitable initial approximations of the parameters above. It is shown that all this information can be obtained from the measured data. The deconvolution procedure was implemented by a FORTRAN Microsoft Version 5.1 program and experimental results relative to spectroscopic data obtained by FT-IR analysis of human serum albumin are reported. The results are discussed and compared with data obtained by the use of other techniques.
    Additional Material: 7 Ill.
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  • 26
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 27
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 28
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 29
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 243-243 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 30
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 245-261 
    ISSN: 0886-9383
    Keywords: Factor analysis ; Spectral resolution ; Two-dimensional luminescence ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A factor analysis algorithm that estimates the spectra of mixture components using the set of most dissimilar rows and/or columns is described and illustrated. This algorithm uses the distance as a measure of spectral similarity and is suitable for application to a variety of the bilinear matrix-formatted data types produced by hyphenated and multidimensional analytical techniqes. The algorithm requires that the data matrix contain at least one row or column that corresponds to the pure spectrum of each component to effect accurate spectral resolution. The performance of the method is illustrated using the resolution of excitation and emission spectra of up to four components from experimental fluorescence excitation-emission matrices (EEMs). In the case of the EEM, characteristic bands in an emission spectrum effect resolution of the excitation spectrum of the corresponding component, while characteristic bands in an excitation spectrum lead to resolution of the corresponding emission spectrum. The use of the set of most dissimilar rows and columns to evaluate the degree of overlap in the component spectra and compare the quality of row and column solutions is also described.
    Additional Material: 6 Ill.
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  • 31
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 293-294 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 32
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 303-303 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 33
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 333-347 
    ISSN: 0886-9383
    Keywords: PLS ; ATR ; Paper ; Resolution ; Infrared ; FTIR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Attenuated total reflectance Fourier transform infrared spectrometry (ATR-FTIR) has been used to determine the amount of styrene-butadiene latex on the surface of coated papers and to predict the composition of the polymer. Spectrum recording was performed on the sample in its usual form without any modification.For quantitative analysis, partial least squares (PLS) regression, principal component regression (PCR) and multi-linear regression (MLR) were used to calculate models for prediction. The best result is obtained with PLS.We analysed two series of paper samples. The first analysis concerns the measurement of the quantity of latex of a constant quality on the coating surface. For 15 samples the concentration varied between 5 and 25 parts (grams per 100g of mineral pigments). We compared the predictive results at various resolutions. We obtained a relative error of 0.15 parts in latex at 4 cm-1 resolution. The second analysis concerns the measurement of the styrene/butadiene ratio in various types of latex. We obtained a relative error of 0.156 parts for styrene determination and 0.161 parts for butadiene determination.
    Additional Material: 7 Ill.
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  • 34
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 439-443 
    ISSN: 0886-9383
    Keywords: Pattern recognition ; Principal component analysis ; Inverse mapping ; Optimization ; Material design ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An inverse mapping method called PCB (principal component backing), in which the point representing an unknown sample from a low-dimensional principal component subspace is back-projected to the high-dimensional original feature space, is proposed. Two sorts of boundary conditions, non-linear inverse mapping and linear inverse mapping, are used to obtain an accurate solution in the PCB method. The method is applied to the material design of high-Tc superconductors, predicting the composition and process conditions for the synthesis of F-doped Bi-based materials. Samples in the ‘optimal’ region with the highest Tc of the Bi-based ceramics have been predicted.
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  • 35
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 65-79 
    ISSN: 0886-9383
    Keywords: Genetic algorithms ; Full validation ; Feature selection ; Outlier detection ; Multivariate analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Genetic algorithms have been proved to be a very efficient method in the feature selection problem. However, as for every other method, if the validation of the results is performed in an incomplete way, erroneous conclusions can be drawn. In this paper a development of a previous genetic algorithm is presented so that a full validation of the results can be obtained. Furthermore, this algorithm has been shown to perform very well also as an outlier detector, allowing easy identification of the presence of outliers even in cases where the ‘classical’ techniques fail.
    Additional Material: 6 Ill.
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  • 36
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 99-100 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 37
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 101-101 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 38
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 147-154 
    ISSN: 0886-9383
    Keywords: RAFA ; GRAM ; Eigenvalue problem ; Complex solution ; Degenerate solution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Rank annihilation factor analysis (RAFA) is a method for multicomponent calibration using two data matrices simultaneously, one for the unknown and one for the calibration sample. In its most general form, the generalized rank annihilation method (GRAM), an eigenvalue problem has to be solved. In this first paper different formulations of GRAM are compared and a slightly different eigenvalue problem will be derived. The eigenvectors of this specific eigenvalue problem constitute the transformation matrix that rotates the abstract factors from principal component analysis (PCA) into their physical counterparts. This reformulation of GRAM facilitates a comparison with other PCA-based methods for curve resolution and calibration. Furthermore, we will discuss two characteristics common to all formulations of GRAM, i.e. the distinct possibility of a complex and degenerate solution. It will be shown that a complex solution-contrary to degeneracy-should not arise for components present in both samples for model data.
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  • 39
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 40
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 179-180 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 41
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    Journal of Chemometrics 8 (1994), S. 205-219 
    ISSN: 0886-9383
    Keywords: Fractional factorial design ; Significant effects ; ANOVA ; Probability plotting ; Bayes plot ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper presents a method for identifying significant effects in fractional factorial designs. The method is based on comparing functions of the estimated effects with a scale invariant reference distribution. The method is illustrated and compared with alternative techniques on a dataset from processed cheese production. The method corresponded well to other methods (probability plotting and Bayes plot) that do not make use of error estimates. These methods were better than F-tests with few (two or four) degrees of freedom for error.
    Additional Material: 2 Ill.
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  • 42
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    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 43
    ISSN: 0886-9383
    Keywords: Fitting ; Non-linear ; Least squares ; Refinement ; Constraints ; MSE ; Confidence ; C ls ; XPS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A non-linear least squares iterative refinement has been implemented which shows high performance on a multiple-peak spectrum including baseline or background. Constraints as well as links within a range are introduced to drive the mathematical optimization: each peak parameter (i.e. height, position, Gaussian/Lorentzian mixing ratio and HWHM on both left and right sides) has assigned to it an allowed range of variation and can be strained to be correlated with other parameters belonging either to the same peak (symmetrical peaks) or to other peaks (doublets, triplets, etc.). Peak shapes typical of XP spectra are used and applications in the field of XPS are discussed. Through emulated curves with Poisson distributed noise, the accuracy and precision of back-calculated (refined) parameters have been estimated. Moreover, a confidence level calculated from X2 and degrees of freedom has been suggested to check the overall fitting of experimental curves where the signal-to-noise ratio is a priori unknown. An application to real C ls XP spectra is described as an example and a list of suggestions is given to match operator requirements. Finally, features of NLLSRC are discussed with respect to other approaches.
    Additional Material: 4 Ill.
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  • 44
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    Journal of Chemometrics 8 (1994), S. 263-272 
    ISSN: 0886-9383
    Keywords: Molecular descriptors ; Principal component analysis ; Chemometrics ; Pattern recognition ; Total surface area ; PCDD PCDF ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New theoretical molecular indices are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calcualted from the (x, y, z) co-ordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules, molecular fragments, macromolecules and molecular conformations in a unitary conceptual framework. Their interpretability is quite evident and is defined by the same mathematical properties as the algorithm used for their calculation. Examples on the total surface area, toxicity of PCDD and PCDF and reaction rate of catalysed reactions show a high modelling power of these indices.
    Additional Material: 4 Tab.
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  • 45
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 46
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    Journal of Chemometrics 8 (1994), S. 365-370 
    ISSN: 0886-9383
    Keywords: Censored data ; ECM and EM algorithms ; Incomplete data ; Maximum likehhood ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The purpose of this short communication is to illustrate the use of conditional maximization (CM) in chemometric applications. The CM algorithm is useful in reducing the computational complexity when a high-dimensional and complicated maximization problem arises from fitting chemometric models. It can also be efficiently combined with the expectation-maximization (EM) algorithm for handling incomplete data, a problem that sometimes arises when only a part of the intended data can be collected. Three models from fluorescence spectroscopy are used for illustration.
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  • 47
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    Journal of Chemometrics 8 (1994) 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 48
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    Journal of Chemometrics 8 (1994), S. 391-407 
    ISSN: 0886-9383
    Keywords: Neural networks ; Non-linear multivariate regression ; Pattern classification ; Kalman filter ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Finding methods for the optimization of weights in feedforward neural networks has become an ongoing developmental process in connectionist research. The current focus on finding new methods for the optimization of weights is mostly the result of the slow and unreliable convergence properties of the gradient descent optimization used in the original back-propagation algorithm. More accurate and computationally expensive second-order gradient methods have displaced earlier first-order gradient optimization of the network connection weights. The global, extended Kalman filter is among the most accurate and computationally expensive of these second-order weight optimization methods. The iterative, second-order nature of the filter results in a large number of calculations for each sweep of the training set. This can increase the training time dramatically when training is conducted with data sets that contain large numbers of training patterns. In this paper an adaptive variant of the global, extended Kalman filter that exhibits substantially improved convergence properties is presented and discussed. The adaptive mechanism permits more rapid convergence of network training by identifying data that contain redundant information and avoiding calculations based on this redundant information.
    Additional Material: 9 Ill.
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  • 49
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    Journal of Chemometrics 8 (1994), S. 445-446 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 50
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    Journal of Chemometrics 8 (1994), S. 1-20 
    ISSN: 0886-9383
    Keywords: Discriminant analysis ; Least squares ; Prediction ; Regression ; Relationship ; Structure ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Twenty-two contrasting statistical methods are reviewed for their applicability to QSAR studies and similar prediction-oriented fields. Each method is concisely specified prior to explanatory or critical comment.
    Additional Material: 6 Ill.
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  • 51
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    Journal of Chemometrics 8 (1994), S. i 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 52
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    Journal of Chemometrics 8 (1994), S. 45-63 
    ISSN: 0886-9383
    Keywords: GRAM ; GSVD ; Propagation of errorS ; Correlated noise ; Uncorrelated noise ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effects of correlated and uncorrelated random errors on the precision of predicted quantitative and qualitative information obtained by analysis with the generalized rank annihilation method (GRAM) are shown. These are discussed in terms of propagation of errors through the algorithm. The effects of colinearity, noise level and noise distribution are compared and discussed.
    Additional Material: 10 Ill.
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  • 53
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    Journal of Chemometrics 8 (1994), S. 97-98 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 54
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    Journal of Chemometrics 8 (1994) 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 55
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    Journal of Chemometrics 8 (1994), S. 103-110 
    ISSN: 0886-9383
    Keywords: Taguchi ; Robust design ; Design of experiments ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper is intended to convey the essence of Taguchi's design approach to chemists and others with an interest in chemometrics. Although most Taguchi-style applications worldwide have been in electronics and in elaborately transformed manufactures, examples are increasingly found in chemical processes and in the food industry.Foremost among Taguchi's contributions is the concept of designing processes and products to be robust to the uncontrollable environmental influences which they experience during their operation or lifetime. This concept is explained with a worked example.
    Additional Material: 3 Ill.
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  • 56
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    Journal of Chemometrics 8 (1994), S. 127-145 
    ISSN: 0886-9383
    Keywords: Compression ; Multivariate analysis ; B-splines ; FT-IR spectra ; Second-order ; Two-dimensional ; Hyphenated methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to improve the storage and CPU time in the numerical analysis of large two-dimensional (hyphenated, second-order) infrared spectra, a data-preprocessing technique (compression) is presented which is based on B-splines. B-splines have been chosen as the compression method since they are wellsuited to model smooth curves. There are two primary goals of compression: a reduction of file size and a reduction of computation when analyzing the compressed representation. The compressed representation of the spectra is used as a substitute for the original representation. For the particular example used here, approximately 0.16 bit per data element was required for the compressed representation in contrast with 16 bits per data element in the uncompressed representation. The compressed representation was further analysed using principal component analysis and compared with a similar analysis on the original data set. The results shows that the principal compotent model of the compressed representation is directly comparable with the principal component model of the original data.
    Additional Material: 17 Ill.
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  • 57
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    Journal of Chemometrics 8 (1994), S. 287-292 
    ISSN: 0886-9383
    Keywords: Rank annihilation ; Principal components ; Procrustes rotation ; Multivariate analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the DATa ANalysis (DATAN) algorithm can be expressed in terms of rank annihilation factor analysis (RAFA). Subsequent advances in RAFA are applied to DATAN to eliminate the problems and restrictions associated with DATAN. The extension of DATAN in terms of the trilinear decomposition algorithm is discussed.
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  • 58
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    Journal of Chemometrics 8 (1994), S. 295-296 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 59
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 60
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    Journal of Chemometrics 8 (1994), S. 375-376 
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 61
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    Journal of Chemometrics 8 (1994), S. 377-389 
    ISSN: 0886-9383
    Keywords: Kernel PLS regression ; Cross-validation ; Model dimensionality ; Multivariate image regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multivariate images are very large data structures and any type of regression for their analysis is very computer-intensive. Kernel-based partial least squares (PLS) regression, presented in an earlier paper, makes the calculation phase more rapid and less demanding in computer memory. The present paper is a direct continuation of the first paper. In this study the kernel PLS algorithm is extended to include cross-validation for determination of the optimal model dimensionality. To show the applicability of the kernel algorithm, two examples from multivariate image analysis are used. The first example is an image from an airborne scanner of size 9 × 512 × 512. It consists of nine images which are regressed against a constructed dependent image to test the accuracy of the kernel algorithm when used on large data structures. The second example is a satellite image of size 7 × 512 × 512. Several different regression models are presented together with a comparison of their predictive capabilities. The regression models are also used as examples for showing the use of cross-validation.
    Additional Material: 3 Ill.
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  • 62
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    Journal of Chemometrics 8 (1994), S. 423-437 
    ISSN: 0886-9383
    Keywords: Resolvability ; Evolutionary factor analysis ; Variable selection ; Window factor analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for selecting variables in the non-sequential direction of a two-way data matrix (e.g. wavelength in diode array HPLC) is described. Composition 1 and 2 resolvability indices are calculated according to the size of eigenvalues of uncentred data matrices as a window is moved along the sequential direction. A double-window technique is then performed where resolvability indices are calculated as a window is moved along the non-sequential direction. Some regions have higher resolvability indices and hence are more useful for resolution. Variables are ranked according to resolvability. Two simulations are analysed and it is shown that it is possible to obtain good resolution on a small subset of the original variables.
    Additional Material: 5 Ill.
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  • 63
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    Chemical Engineering & Technology - CET 17 (1994), S. 21-29 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The desulphurization of synthesis gas with zinc ferrite was studied in a laboratory-scale fixed-bed reactor. Desulphurization efficiency of 97-99% was obtained. The inlet hydrogen sulphide concentration was about 2600 ppm. A flat breakthrough curve showed that diffusion through the sulphide layer controlled the rate of sulphidization. The degrees of utilization varied between 5 and 11%. Experimental data formed the basis of a kinetic evaluation with the fixed bed model and the unreacted core model. Rate constants, reaction orders, and effective diffusion constants were calculated. When chemical reaction controlled the rate, the order of reaction was between zero and unity. The rate of reaction increased with temperature. Effective diffusivities were of the order of 10-5 m2 s-1, increasing slightly in the temperature range between 500 and 600°C. The activation energy was determined as 54 kJ mol-1, which corresponds to an unexpectedly strong temperature dependence of the diffusion-controlled reaction. The low degrees of utilization, and also the strong temperature dependence, are explained by sintering of the sulphidized zinc ferrite.
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  • 64
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    Chemical Engineering & Technology - CET 17 (1994), S. 41-46 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The hydroxycarbonate of nickel and aluminium (Ni/ Al = 3) with a hydrotalcite-like structure is an outstanding precursor of the active component of supported nickel catalysts. Good mechanical strength and suitable nickel content of these catalysts, which are necessary for practical applications, can be achieved by mechanical mixing of this compound with an additional support. The catalyst prepared from a mixture of 56.5 wt-% of nickel-aluminium hydroxycarbonate and 43.5 wt-% of γ-alumina was proven to have a stable catalytic activity in the methanation reaction at 2 MPa and 800 K.
    Additional Material: 5 Ill.
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  • 65
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    Chemical Engineering & Technology - CET 17 (1994), S. 61-66 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper discusses the criteria for obtaining an improved performance of structured packing columns in gas-liquid contacting, by improving the liquid and gas distributors. A new liquid distributor design, specific for structured packing columns is presented. Experimental measurements which quantify the improvements attained by the new distributor are also presented. Furthermore, gas flow distribution requirements for structured packing columns are discussed. Three “case studies” indicative of the implementation of the proposed distributor concept in industrial columns are included. Case (a) CO2/MEA removal column, case (b) ammonia splitter and case (c) acid gas neutralization column.
    Additional Material: 3 Ill.
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  • 66
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    Chemical Engineering & Technology - CET 17 (1994), S. 81-87 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Plasma arc welding processes are used in the off-shore industry for construction and maintenance of underwater structures and pipelines in a wet environment. At greater water depths the density of the plasma gas increases because of the greater hydrostatic pressure. This causes conductive heat losses to the wet environment to increase. To maintain the energy flux to the workpiece to be welded, the plasma arc has to burn in a local dry area with an inside pressure of 1 bar. This requirement can be fulfilled by a rotating cylinder with a liquid film flowing down the inner wall. The flow around the rotating cylinder is experimentally investigated. The rotating cylinder is placed above the work surface which is simulated by a flat plate. Because of the centrifugal forces of the rotating flow inside the gap between the lower end of the cylinder and the flat plate the water is forced out of the cylinder. The velocity distribution in the flow is measured by laser Doppler anemometry. The phase distribution in the two-phase flow in the gap is measured by local electrical probes. The static pressure inside the gaseous atmosphere is reduced in comparison to the hydrostatic pressure of the surrounding water. The pressure reduction is given by the void fraction, the phase distribution and the volume flow rates of both phases in the gap as well as by the speed of revolution and the design of the cylinder and the work surface. The influence of these parameters on heat transfer from the workpiece to the two-phase flow regime is also investigated.
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  • 67
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    Chemical Engineering & Technology - CET 17 (1994), S. 73-80 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Due to induced turbulent interactions between particles to be separated and the scrubbing liquid present as droplets, very good collection efficiency down to submicron particle size can be achieved as shown by detailed studies [1]. Assumed are suitable flow conditions, a long residence time and a certain droplet size distribution or a special liquid dispersion system. As the name implies, the cyclone scrubber basically consists of a cyclone. This cyclone serves as a contact space in which the interaction between dust particles and scrubbing liquid droplets takes place, and as a droplet separator. Thus, under normal conditions, a water saturated but dust- and droplet-free gas stream leaves the cyclone. The droplets are generated by a pneumatic atomization nozzle, arranged at the cyclone inlet in the direction of flow. A complete theoretical description of the three-dimensional, three-phase, non-steady turbulent flow in the cyclone scrubber has not been possible up to now. The detailed experimental investigations presented in this work, and covering multiple parameters, led to physically based conclusions about the dominant interactions and separation mechanisms involved. Grade efficiencies which did not fall below 0.75, down to a particle size of 0.5 μm, could be measured by an optical particle counter. Collection efficiency of 99.2% was determined by gravimetric analysis of the dust load, according to VDI-guideline 2066, in the raw and clean gas sections of the dust load, according to VDI-guideline 2066, in the raw and clean gas sections of the cyclone scrubber.
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  • 68
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    Chemical Engineering & Technology - CET 17 (1994), S. 108-111 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: It has been shown that, after a partial deactivation, γ-alumina (γ-Al2O3) is a good catalyst for selective methylation of 1,2-benzenediol in the temperature range of 260-310°C. The main products are the desired 3-methyl-1,2-benzenediol and 2-methoxyphenol, which may be converted in another step into 3-methyl-1,2-benzenediol, giving an overall selectivity for the desired products of 80 to 90%. The catechol forms a strongly chemisorbed surface species on γ-alumina and its steric adsorption model correlates with the kinetic data.
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  • 69
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    Chemical Engineering & Technology - CET 17 (1994), S. 127-130 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A novel reactor arrangement for the anionic polymerization of styrene described in this paper comprises alternating adiabatically operated plug-flow reactors and heat exchangers. A novel tube-bundle recycle reactor is presented for the bulk polymerization of styrene and acrylonitrile.
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  • 70
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A continuous production process has been developed up to pilot scale (300 l) for FDH production with the methylotrophic yeast Candida boidinii. A high cell mass specific FDH activity (50 U/g) is achieved by process computer controlled supply of pure methanol to operate the reactor at an optimum methanol concentration of 10 g/l. The maximum FDH spacetime yield achievable with this process control involves a residence time of 7 h. The FDH space-time yield (STY) and FDH concentration are a function of the oxygen transfer rate (OTR) of the fermenter (maximum STY = 255 U/(l h) at kLa = 870 l/h). For a reasonable compromise between high FDH space-time yield and high FDH concentration, an optimum residence time is adjustable by regulating the supply of nutrient salt solution in relation to the OTR of the fermenter. On a pilot scale (200 l continuously stirred tank reactor) roughly 4 million U of FDH were produced within 10 days at a residence time of 14.3 h. Isolation of intracellular FDH enzyme was performed using extraction with an aqueous two-phase system (PEG/K2HPO4). A technical product quality of 1.2 U/mg FDH was achieved without any chromatographic purification step.
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  • 71
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The catalytic oxidation of fluorene to 9-fluorenone in a fluidized-bed reactor was investigated by modeling of the reactor and simulation of its performance. The “Bubble Assemblage Model” of Kato and Wen, the “Bubbling Bed Model” of Kunii and Levenspiel and the “Countercurrent Backmixing Model” of Potter were applied. From a comparison of simulation results obtained by the various fluidized-bed models and a fixed-bed model conclusions were drawn about the influence of interphase mass transfer and gas backmixing on the conversion of fluorene and slectivity of 9-fluorenone formation. Furthermore, the dependence of conversion and selectivity on temperature and hydrodynamic conditions was investigated. In particular, the implications of a change of hydrodynamic conditions for scale-up were analysed. The highest yield of 9-fluorenone predicted for a bench-scale fluidized bed amounted to 88% (XF = 97%, SNON = 91%). This yield was lower than in a fixed-bed reactor (YNON = 92%, XF = 99%, SNON = 93%). A further drop of the yield was predicted when scaling-up from a bench-scale reactor to a commercial size unit (YNON = 54%, XF = 86%, SNON = 63%).
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  • 72
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    Chemical Engineering & Technology - CET 17 (1994) 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
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  • 73
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    Chemical Engineering & Technology - CET 17 (1994), S. 242-248 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The purpose of this paper is to investigate the swelling of emulsion liquid membranes using dithio-DEHPA as carrier. The application of interest was the removal of zinc from a synthetic aqueous solution which simulates a zinc plant effluent. The effect of several variables such as the concentration of carrier in the membrane, stirring speed and permeation time on the swelling of the emulsion is reported. Experimental results show that occlusion depends mainly on the amount of carrier in the membrane and can be significant when the concentration of carrier is lower than 6.0%. The interfacial tension analysis confirms that the size of globules is influenced by the concentration of carrier in the membrane. Stirring speed and permeation time are related to the water transport and must be kept at low values.
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  • 74
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    Chemical Engineering & Technology - CET 17 (1994), S. 285-289 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In this study, a simple and effective technique for determining overall mass transfer coefficients in fixed bed sorption columns with recycle is presented. This new technique is free of the assumption of negligible time rate of solute concentration change in the fluid, i.e. (∂c/∂t) = 0, which has been widely used in former fixed bed sorption column analyses.
    Additional Material: 5 Ill.
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  • 75
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The Cocurrent Downflow Contactor (CDC) has been developed as a mass transfer and reactor device, with and without addition of tangential (swirl) flow, giving gas hold-up (Eg) values of 0.5-0.75, interfacial areas in the range 1000-6000 m2m-3 liquid and kLa values in the range of 0.15-1.55 s-1 for absorption using the O2/H2O system. It has been studied as a catalytic slurry reactor for the hydrogenation of (i) itaconic acid and (ii) triglycerides catalysed by Pd and Ni catalysts. The reactions were observed to be largely surface-reaction rate controlled, due to the very efficient mass transfer (kLa up to 11.75 s-1 under reaction conditions) and application of swirl flow-enhanced reaction rates. The CDC has recently been found to be capable of operating as a fixed bed reactor, thus eliminating a downstream catalyst separation problem (therefore more cost effective), and is superior in its mass transfer characteristics to other known devices. Scale-up can be undertaken without loss of performance efficiency.
    Additional Material: 10 Ill.
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  • 76
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    Chemical Engineering & Technology - CET 17 (1994), S. 354-357 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A process for the manufacture of pure 4-methyl-1-pentene by catalytic dimerization of propylene has been developed in three stages. The first stage involves preparation of a new process catalyst, which contains metallic sodium and potassium deposited on a Bulgarian natural zeolite, the support having been passivated previously by potassium carbonate. The experimental results demonstrate the advantages of the resulting catalyst over exisisting technology, namely 36% conversion and 92% selectivity relevant to liquid isomers. The second development stage concerns the technological regime of chemical reaction for production of 4-methyl-1-pentene. In the third stage, the regime conditions and equipment ensuring desired quality of the product and utilization of the unreacted propylene returned to the reactor are determined. Based on the studies of all stages, a flowsheet is proposed for synthesis and separation of the reaction mixture of isomeric hexenes to give pure 4-methyl-1-pentene.
    Additional Material: 4 Ill.
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  • 77
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    Chemical Engineering & Technology - CET 17 (1994) 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
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  • 78
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A batch reactor directly combined with an ultrahigh vacuum apparatus, which is equipped with facilities for catalyst preparation and Auger electron spectroscopy, was used to answer some questions which had arisen in recent studies concerning carbon dioxide hydrogenation on pure metallic and supported Co catalysts. Both oxygen incorporated during oxidation/reduction cycles and carbon deposited when CO2 is hydrogenated penetrate deep into the bulk. This kind of carbon can easily be hydrogenated. CO strongly hinders the reduction of the oxidized Co surface in the H2/CO2 reaction mixture (4 : 1). CO hydrogenation is favoured over CO2 hydrogenation and leads to a higher percentage of C2 to C4 hydrocarbons as compared with CH4 formation.
    Additional Material: 10 Ill.
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  • 79
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    Particle and Particle Systems Characterization 11 (1994), S. 73-83 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This review of the recent developments in the phase Doppler method provides information on the advances made to the method and delineates some potential error sources. Methods used to eliminate these potential error sources are also discussed. It is shown through comparison to the Lorenz-Mie theory and the GLMT that the geometrical optics theory offers a reliable and efficient computational tool for the analysis of the light scattering with the phase Doppler method. The geometrical optics theory was then used to optimize the measurement parameters in the system designs and a significant reduction in the measurement uncertainty was realized. Limitations on the particle concentrations in which the instrument will operate reliably are also addressed. A brief discussion of the instrumentation and, in particular, the signal processing is presented. The advantages in using the Fourier transform approach are discussed. As a demonstration of the capabilities of the instrument, several performance tests were reviewed and examples of the application to spray combustion and turbulent dispersion of particles are given.
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  • 80
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    Particle and Particle Systems Characterization 11 (1994), S. 101-106 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The use of a laser sheet (or elliptical Gaussian beam) in meas-urement techniques is of growing interset. Some of these techniques take advantage of the wavefront curvature of such beams as in a dual-crylindrical wave system (DCW). Nevertheless, up to now, the analysis of the properties of the light scattered by spherical particles form the beam has been carried out largely by using geometrical optics or classical Lorenz-Mie theory. In this paper, the generalized Lorenz-Mie theory (GLMT) is applied to the analysis of an existing DCW measurement system. Differences between the results predicted by classical approaches and by GLMT are emphasized.
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  • 81
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    Particle and Particle Systems Characterization 11 (1994) 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
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  • 82
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    Particle and Particle Systems Characterization 11 (1994), S. 121-126 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This study deals with the size measurement of non-spherical particles by the laser diffraction technique. Size analyses of three sets of identical metallic bodies (cubes, tablets and cylinders) were performed by means of a Malvern 2600 instrument. The results prove that under the operating conditions chosen and in the case of anisometric objects, the mean total surface area is not measurable either because the Malvern software, strictly valid for spheres, is not applicable to such particles or because the particles adopt preferential orientations in the measurement cell. Further, a way of processing diffraction data is proposed in order to determine two characteristic dimensions of identical anisometric particles. It is based on the measurement of the minimum and maximum projected surface areas of the particles. The experimental results obtained with our particles show the procedure to be reliable.
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  • 83
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    Particle and Particle Systems Characterization 11 (1994), S. 150-155 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The characterization of the concave crystal shapes obtained during precipitation in a well mixed reactor of alkaline earth and transition metal oxalates by means of a morphological spectral analysis method is proposed. The method is based on series of openings performed on the crystal outline and on its complement with respect to its convex hull. Four parameters are used to describe and classify the shapes. The method can be applied to any concave shape.
    Additional Material: 11 Ill.
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  • 84
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    Particle and Particle Systems Characterization 11 (1994), S. 339-344 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In phase Doppler anemometry (PDA), phase difference errors are caused by the Gaussian intensity distribution of the laser beam and the curvature of the phase fronts outside of the beam waist. This results in erroneous particle sizes. Based on a physical analysis by geometrical optics [1], this phase difference error is evaluated for reflected mode operation (Part I) and for refracted mode operation (Part II). By varying the particle trajectories statistically, the error in determining the particle size and the mass flow can be simulated. By the method described the error in the measured phase difference can easily be estimated.
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  • 85
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    Particle and Particle Systems Characterization 11 (1994), S. 345-350 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Equations are derived for the rate of loss of mass from a screen interval when the size reduction process is an abrasion-chipping process which follows a wear law of the Bond form or the Davis form, giving cores and fragments. The treatment is extended to steady-state continuous grinding in a fully-mixed reactor, and to the case where first-order disintegrative fracture processes also occur.
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  • 86
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    Particle and Particle Systems Characterization 11 (1994), S. 327-338 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Measurements of particle size distributions in multi-phase flows with a phase-Doppler anemometer yield incorrect results if polydisperse particles are investigated. For weighting biased size distributions, different in situ methods, requiring the size of the detection area, are known, but all of these weighting procedures are restricted to very small measuring volumes if off-axis instrument configurations are considered. Moreover, the weighting functions have some disadvantages in the case of poor statistics in single size classes or the results are not suitable for determining the size of the detection area for particles which are larger than the beam waist.Therefore, the intention in this work was to measure the size of the detection area for different kinds of monodisperse particles, different instrument configurations and varied instrument sensitivities experimentally and to develop an improved weighting procedure that copes with the above difficulties. The application of the results obtained from the investigations with monodisperse particles to measured particle size distributions and volume flux densities of polydisperse water droplets in a spray cone of an atomizer confirms the applicability of this weighting procedure. It is still restricted to directed flows, perpendicular to the fringes.
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  • 87
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    Particle and Particle Systems Characterization 11 (1994), S. 320-326 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Using a monodisperse PMMA dispersion, it was shown that light reflection at the sample cuvette walls may greatly influence the results of both static (SLS) and dynamic (DLS) light scattering experiments. Considering SLS, this reflection phenomenon mostly causes an overestimation of the scattered intensity at high scattering angles, which may give rise to the emergence of an additional, artificial peak in the lower region of the particle size distribution. On the other hand, the influcence of reflection on DLS measurements was shown to be particularly important in the upper region of the particle size distribution. The experimentally observed phenomena were explained from the basic principles of both particle sizing methods. Finally, it was shown that the disturbing effect of reflection could be avoided by modifying either the hardware or the software of the static and dynamic light scattering technique.
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  • 88
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    Particle and Particle Systems Characterization 11 (1994), S. 410-410 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
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  • 89
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    Particle and Particle Systems Characterization 11 (1994), S. 352-352 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
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  • 90
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    Particle and Particle Systems Characterization 11 (1994), S. 367-374 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The validity of the numerical results obtained in Part 1 is examined via some typical examples. The results indicate that the numerical results can be applied to the particle size distribution transformation within the practically tolerated error. On this basis an equation was derived to calculate analytically the mean diameters of a powder. The verification and application of this equation are demonstrated by a typical example. It is shown that the Hatch-Choate relationship used in the transformation of particle size distributions expressed by the log-normal distribution is only a special (extreme) case of the present numerical results. Although the numerical simulation cannot always provide a consistent transformation, this approach can greatly facilitate the application of the SB distribution function in powder technology by simplifying the transformation between particle size distributions and the calculation of mean diameters.
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  • 91
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    Particle and Particle Systems Characterization 11 (1994), S. 404-404 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
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  • 92
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    Particle and Particle Systems Characterization 11 (1994) 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
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  • 93
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    Particle and Particle Systems Characterization 11 (1994), S. 398-402 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The three-dimensional particle size and shape of mechanically delaminated talc thin platelets were determined by combining two different methods. The plate diameter was determined by microscopy with the aid of an image analyser and the thickness from the X-ray crystallite size perpendicular to the basal plane. The net line broadening of the X-ray diffraction peak, necessary for the determination of X-ray crystallite size, was evaluated by electron microscopy. In order to correct X-ray diffractometry for instrumental broadening, the platelet thickness of a representative specimen was obtained directly using a transmission electron microscope coupled with a laborious slice technique with an ultramicrotome.
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  • 94
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    Particle and Particle Systems Characterization 11 (1994), S. 453-456 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Avalanching of solids is an important multivariable dependent phenomenon that can be a valuable tool for characterization of solids flowability. Although avalanching by itself is primarily chaotic it appears that the fractal analysis of its avalanching mass data can yield very interesting and significant information that is of importance in determining suitability of a material in solids handling and pneumatic transport.
    Additional Material: 5 Ill.
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  • 95
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    Particle and Particle Systems Characterization 11 (1994), S. 457-462 
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Studies have been performed to characterize the flow of certain powders of pharmaceutical interest from a vibrating spatula. Lactose, cromolyn sodium, sodium chloride and charcoal powders were prepared by milling or sieving. Jet milling yielded micronized powder (1-10 μm), which was recovered from the product jar or metal cyclone. Particles in the larger size ranges were prepared by sieving. Photomicrograph images of the products were obtained by scanning electron microscopy. All of the powders were subjected to flow studies from vibrating beds to a top loading pan balance. Cumulative mass versus time, flow profiles were plotted. Bulk flow properties, as reflected in mass flow rates (Mi), were assessed. Irregular flow patterns were obtained for lactose, cromolyn sodium and charcoal, whereas sodium chloride was free flowing. The lengths of the lines depicting cumulative mass versus time, for samples of each material, were estimated using the inswing structured walk technique. Stride lengths (γ) of 1-100 mm were employed. Fractal dimensions were obtained from graphs of the logarithm of the cumulative mass versus time line length plotted against the logarithm of the stride length. Thus, flow irregularities were indicated by fractal dimensions (δ).In all of the powders studied, mass flow rates increased as the particle size increased. Sodium chloride did not exhibit fractal behavior (δ ≤ 1.007), as there were no flow irregularities. Lactose, cromolyn sodium and charcoal did not appear to exhibit fractal behavior (δ ≤ 1.010) at large stride lengths (γ = 15-100 mm). At small stride lengths (γ = 1-10 mm) these materials did exhibit fractal behavior (δ equals; 1.029-1.059) indicative of flow irregularity. This method may be used to numerically quantify uniformity of flow from a vibrating spatula, and would be useful in a number of industrial processes.
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  • 96
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The separation of ethoxylated aliphatic amines from zinc containing effluents with macroporous polymeric adsorbents Wofatit EP 61, EP 62, Y 59, Y 77 and active carbons has been examined. The adsorption behaviour has been investigated as a function of temperature, time and concentration of Na2SO4, ZnSO4 and H2SO4. The macroporous polymers EP 61, Y 77 and Y 59 are capable of separating ethoxylated aliphatic amines from effluents of viscose fibre industry at higher temperatures and under weakly acidic conditions. In contrast to active carbon, inorganic components are not adsorbed on the investigated macroporous resins. Data obtained in a concentration range of 0 to 10 g of adsorbate per litre produced a Langmuir profile for adsorption of ethoxylated aliphatic amines by polymeric adsorbents.
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  • 97
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    Chemical Engineering & Technology - CET 17 (1994), S. 47-49 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The phrase “further remarks” in the title of this short paper is meant to imply that reactions and dimensionless groups are not only purely algebraic concepts, but definite numerical values can also be associated with them; in stoichiometry this evaluation may relate, for example, to the heat of reaction and, in dimensional analysis, to what is called a dimensionless number. On the basis of the evaluation concept, it will be shown that a counterpart of Hess' law in thermochemistry is valid in dimensional analysis.
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  • 98
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    Chemical Engineering & Technology - CET 17 (1994), S. 67-72 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The pyrolysis of polyvinyl chloride (PVC) has been described in terms of a relatively simple kinetic model, based on a large number of laboratory tests. The model predictions are in a good agreement with experimental data, regarding hydrochloric acid and non-condensable combustible gases. Therefore, the proposed model can be used to predict with good approximation the distributions of the above classes of compounds, in the whole range of applied experimental conditions.
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  • 99
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    Chemical Engineering & Technology - CET 17 (1994) 
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
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  • 100
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Process models are used to formulate knowledge about process behaviour. They are applied, e.g., to predict the process' future behaviour and for state estimation when reliable on-line measuring techniques to monitor the key variables of the process are not available. There are different sources of information available for modelling, which provide process knowledge in different representations. Some elements or aspects may be described by physically based mathematical models and others by heuristically obtained rules of thumb, while some information may still be hidden in the process data recorded during previous runs of the process. Heuristic rules are conveniently processed with fuzzy expert systems, while artificial neural networks present themselves as a powerful tool for uncovering the information within the process data without the need to transform the information into one of the other representations. Artificial neural networks and fuzzy technology are increasingly being employed for modelling biotechnological processes, thus extending the traditional way of process modelling by mathematical equations. However, a sufficiently comprehensive combination of all these techniques has not yet been put forward. Here, we present a simple way of combining all the available knowledge relating to a given process. In a case study, we demonstrate the development of a hybrid model for state estimation and prediction on the example of a yeast production process. The model was validated during a cultivation performed in a standard pilot-scale fermenter.
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