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  • Analytical Chemistry and Spectroscopy  (25,033)
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  • 101
    Electronic Resource
    Electronic Resource
    Software news (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 229-229 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180060409
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  • 102
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    Chemometrics: Applications of mathematics and statistics to laboratory systems, R. G. Brereton, Ellis Horwood, Chichester, ISBN-0-13-131350-9, 307 pp., £54.50, (1990) (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 228-228 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180060408
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  • 103
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180060501
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  • 104
    Electronic Resource
    Electronic Resource
    Diary (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. i 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180060502
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  • 105
    Electronic Resource
    Electronic Resource
    Data analysis with minimal assumptions (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 247-255 
    Details
    ISSN: 0886-9383
    Keywords: Analysis of variance ; Assumptions ; Graphics ; Models ; Validation of model ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The computer has made it possible to scrutinize data rapidly by means of graphics. This should be done prior to the application of any model to the data, since the model must be validated before using it as a means of analyzing the data. The procedure is illustrated in terms of two examples of real experimental data.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060504
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  • 106
    Electronic Resource
    Electronic Resource
    On the integration of kinetic models using a high-order taylor series method (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 231-246 
    Details
    ISSN: 0886-9383
    Keywords: Integration methods ; Taylor series method ; Optimization methods ; Kinetic mechanisms ; Kinetic determinations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general equation to derive kinetic models up to any order is given. This equation greatly facilitates the application of the Taylor series method to the integration of kinetic models up to very high orders. When dealing with non-stiff models, computing time is always reduced by increasing the integration order, at least up to the 20th order. When the model is stiff, the integration order should be optimized; however, a twelfth order is recommended to integrate weakly stiff models. The use of an algorithm which permits the immediate calculation of the integration step size required to maintain a given accuracy leads to further reductions in computing time. When implemented as recommended here, a high-order Taylor series method is more rapid and accurate than Runge-Kutta and predictor-corrector methods and can be advantageously used in combination with optimization methods to perform mechanism studies and in multicomponent kinetic determinations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060503
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  • 107
    Electronic Resource
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    Weighted analysis of principal components: Two approximations to statistical weightsPart of the Master of Science Thesis by D.P. (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 257-266 
    Details
    ISSN: 0886-9383
    Keywords: Principal factor analysis ; Factor analysis ; Eigenvalue analysis ; Multivariate analysis ; Weighted factor analysis ; Procrustean analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two approximate methods for weighted principal components analysis (WPCA) were devised and tested in numerical experiments using either empirical variances (obtained from replicated data) or assumed variances (derived from unreplicated data). In the first (‘spherical’) approximation each data vector was assigned a weight proportional to the geometrical mean of its variances in all dimensions. The arithmetical mean of variances was used instead in the other approximation. Both the numerical experiments with artificial data containing random errors of various kinds (constant, proportional, constant plus proportional, Poisson) and the analysis of two sets of Raman spectra clearly indicated the necessity of introducing statistical weights. The spherical approximation was found to be slightly better than the arithmetical one. The application of statistical weighting was found to improve the performance of PCA in estimation problems.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060505
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  • 108
    Electronic Resource
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    Genetic algorithms as a strategy for feature selection (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 267-281 
    Details
    ISSN: 0886-9383
    Keywords: Genetic algorithms ; Feature selection ; Multivariate analysis ; Optimization methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Genetic algorithms have been created as an optimization strategy to be used especially when complex response surfaces do not allow the use of better-known methods (simplex, experimental design techniques, etc.). This paper shows that these algorithms, conveniently modified, can also be a valuable tool in solving the feature selection problem. The subsets of variables selected by genetic algorithms are generally more efficient than those obtained by classical methods of feature selection, since they can produce a better result by using a lower number of features.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060506
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  • 109
    Electronic Resource
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    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180060601
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  • 110
    Electronic Resource
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    Improvements to the classification performance of RDA (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 99-115 
    Details
    ISSN: 0886-9383
    Keywords: Classification ; Appreciation function ; Regularized discriminant analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Regularized discriminant analysis has proven to be a most effective classifier for problems where traditional classifiers fail because of a lack of sufficient training samples, as is often the case in highdimensional settings. However, it has been shown that the model selection procedure of regularized discriminant analysis, determining the degree of regularization, has some deficiencies associated with it. We propose a modified model selection procedure base on a new appreciation function. By means of an extensive simulation it was shown that the new model selection procedure performs better than the original one. We also propose that one of the control parameters of regularized discriminant analysis be allowed to take on negative values. This extension leads to an improved performance in certain situations. The results are confirmed using two chemical data sets.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070204
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  • 111
    Electronic Resource
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    Comparison of measurement methods based on a model for the error structure (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 523-536 
    Details
    ISSN: 0886-9383
    Keywords: Measurement errors ; Method comparison ; Mean square successive difference ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Comparison of methods is a technique often used for investigation of systematic errors of measurement methods. As concerns the design and analysis of such comparisons, much variety of opinion and practice exists. In one approach a few specimens are measured several times by different operators in different laboratories (reproducibility conditions) and in another approach several specimens are measured on one or a few occasions by one operator in the same laboratory (repeatability conditions). In this paper a model for the error structure of measurements is formulated and it is emphasized that one has to distinguish between two types of systematic errors: the first type depends only on the level of the measured quantity and the second type is specific for the separate specimens. On the basis of this model the information which can be obtained from the different designs of method comparisons is discussed. A new approach for the analysis of method comparisons with many specimens is also proposed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050605
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  • 112
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    Diagnostika Sostava Materialov Rentgenodifrakcionnimi I Spektralnymi Metodami (Identification of materials by X-ray diffraction and spectroscopical Techniques) (in Russian), M. S. Nakhmanson and V. G. Feklitschev, Mashinostroenie, Leningrad, 1990. 357 pages. ISBN 5-217-00915-2, Rubl 5.40 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 546-547 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180050608
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  • 113
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    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180060101
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  • 114
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    Simple validatory tools for judging the predictive performance of parafac and three-way PLS (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 11-28 
    Details
    ISSN: 0886-9383
    Keywords: Three-way PLS ; PARAFAC ; Unfolding ; Validatory tools ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The methods PARAFAC and three-way PLS are compared with respect to their ability to predict reversed-phase retention values. Special attention is paid to simple validatory tools, the meaning and use of which are explained.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060103
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  • 115
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    Mathematical model for the optimization of the reaction between 2,3-bis(m-tolyl)quinolizinium bromide and piperidine using a factorial design (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 1-10 
    Details
    ISSN: 0886-9383
    Keywords: Derivatization reaction ; Factorial design ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A number of nucleophiles have been successfully identified and quantified using the Kröhnke reaction with 2,3-diphenyl derivatives of quinolizinium salts. Optimization of the reaction conditions by means of a mathematical model involving analysis of the response surface has led to a better understanding of the factors exerting an influence on the above reaction.The parameters chosen were temperature, reaction time, base concentration, water concentration and nucleophile concentration. The reaction was developed in polar aprotic solvents (acetone, acetonitrile). To facilitate the nucleophilic attack, the presence of an organic base (triethylamine) was necessary, although concentrations in excess of 0·15M did not alter the development of the reaction. Since pharmaceutical solutions are often aqueous, the influence of water on the reaction was studied. Low water volumes have no significant influence on the opening of the quinolizinium ring by the nucleophilic reagent. However, when the water proportion exceeded that of the organic solvent, the fluorescence intensity was lower than expected. Development of the fluorescent reaction product was first detected 5 min after the reaction started. The fluorescence intensity reached its optimum value after 138 min.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180060102
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  • 116
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    Methods for experimental design, Jacques L. Goupy, Elsevier, Amsterdam, 1993, ISBN 0-444-89529-9, 465 pp., 325 fl (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 293-294 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180080408
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  • 117
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    Robust principal component analysis by projection pursuit (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 527-541 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Projection pursuit ; Simulated annealing algorithm ; Robust statistics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal component analysis (PCA) is a widely used technique in chemometrics. The classical PCA method is, unfortunately, non-robust, since the variance is adopted as the objective function. In this paper, projection pursuit (PP) is used to carry out PCA with a criterion which is more robust than the variance. In addition, the generalized simulated annealing (GSA) algorithm is introduced as an optimization procedure in the process of PP calculation to guarantee the global optimum. The results for simulated data sets show that PCA via PP is resistant to the deviation of the error distribution from the normal one. The method is especially recommended for use in cases with possible outlier(s) existing in the data.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070606
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  • 118
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    Neural networks for chemists. An introduction, Jure Zupan and Johann Gasteiger, VCH, Weinheim, 1993, ISBN 3-527-28603-9 (soft cover), 3-527-28592-X (hard cover), 305 pp., £28 (soft), £57 (hard) (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 297-298 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180080410
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  • 119
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    Reply to comments: ‘Data analysis with minimal assumptions’ (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 301-302 
    Details
    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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    URL: http://dx.doi.org/10.1002/cem.1180080412
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  • 120
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    Correction (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 303-303 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180080413
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  • 121
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    Masthead (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180080501
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  • 122
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    Diary (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. i 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180080502
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  • 123
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    Masthead (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180080101
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  • 124
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    Editorial (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 63-64 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180060204
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  • 125
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    A new receptor model: A direct trilinear decomposition followed by a matrix reconstruction (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 65-83 
    Details
    ISSN: 0886-9383
    Keywords: Trilinear decomposition ; Receptor modeling ; Source identification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In many cases, monitoring data for ambient airborne particles can be organized in the form of a three-way data table with one way for chemical species, one for sampling periods and one for sites. A direct trilinear decomposition followed by a matrix reconstruction (DTDMR) is developed to analyze such a data table as a whole. The three-way data set is composed into three two-way matrices by a direct trilinear decomposition (DTD). The column vectors of each of the matrices are called ‘source profiles’, ‘emission patterns’ and ‘site coefficients’ respectively. Particulate sources are identified by examining both their source profiles and emission patterns. After the sources have been identified, emission patterns and site coefficients are used to produce a three-way matrix that gives estimates of mass contributions of sources to the samples collected at every site in every period. By simulation study, not only has the method been verified, but a good indicator has been found that shows the number of factors (i.e. sources) in the system. Unlike other receptor models, DTDMR does not require source profile data and does not involve trial-and-error procedures. Since DTDMR identifies sources based on variations in two dimensions, it has a higher potential to distinguish two sources that have similar chemical compositions. The DTDMR model has provided excellent results with simulated data and has been applied in a real world three-way data set.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180060205
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  • 126
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    Computer-generated multicomponent calibration designs for optimal analysis sample predictions (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 85-96 
    Details
    ISSN: 0886-9383
    Keywords: Optimization ; Calibration ; Simulated annealing ; Experimental design ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper utilizes variable step size generalized simulated annealing (VSGSA) to design multicomponent calibration samples for spectroscopic data. VSGSA is an optimization procedure which is capable of converging to exact positions of global optima located on multidimensional continuous functions. On the basis of analysis sample response vectors, optimally designed calibration concentration matrices are obtained assuming knowledge of components present. The complexity of response surfaces established by the optimization criteria is described.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180060206
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  • 127
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    Ranking principal components to reflect group structure (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 97-102 
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    ISSN: 0886-9383
    Keywords: Between-group variances ; Canonical variate criterion ; Eigenvalues ; Eigenvectors ; Orthogonal projection ; Within-group variance ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Canonical variate analysis is the appropriate descriptive technique for multivariate data which have an a priori group structure, but problems arise with this technique when there are more variables than within-group degrees of freedom because of singularity of matrices. In such cases it is shown through illustrative examples that principal component analysis is a viable substitute provided that the principal components are ranked according to the canonical variate criterion (ratio- of between- to within-group variances) rather than the usual criterion of total variance. This ranking can also be used to select components for subsequent discriminant analysis.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180060207
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  • 128
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    Masthead (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994) 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180080201
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  • 129
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    Deconvolution algorithms for instrumental applications: A comparative study (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 3-20 
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    ISSN: 0886-9383
    Keywords: Deconvolution algorithms ; Instrumental analysis ; Spectrometry ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Deconvolution algorithms for measurand reconstruction are considered. Their metrological and numerical properties are briefly characterized. Six algorithms most frequently used for instrumental applications are selected for closer analysis. Their comparative study is based on the use of spectrometric-type synthetic data, calorimetric-type synthetic data and spectrometric real-world data. Conclusions concerning computational complexity and accuracy of the compared algorithms as well as their metrological applicability are drawn.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090103
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  • 130
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    A PLS kernel algorithm for data sets with many variables and fewer objects. Part 1: Theory and algorithm (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 111-125 
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    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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    Masthead (1994)
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    Journal of Chemometrics 8 (1994) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180080601
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    Diary (1994)
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    Journal of Chemometrics 8 (1994), S. i 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180080602
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    Editorial (1994)
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    Journal of Chemometrics 8 (1994), S. 375-376 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Kernel-based PLS regression; Cross-validation and applications to spectral data (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 377-389 
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    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.
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    FT-NIR Atlas, Michael Buback and Hans Peter Vogele, VCH, Weinheim, 1993, ISBN 3-527-28567-9, iv + 1067 pp., hardcover DM 880 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 67-68 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Announcement (1995)
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    Journal of Chemometrics 9 (1995), S. i 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Masthead (1995)
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    Journal of Chemometrics 9 (1995) 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180090201
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    Announcement (1994)
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    Journal of Chemometrics 8 (1994), S. 102-102 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Diary (1994)
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    Journal of Chemometrics 8 (1994), S. i 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Information theory in analytical chemistry, Karel Eckschlager and Klaus Danzer, Wiley Inter-science Series on Analytical Chemistry and Its Applications. Vol. 128, Wiley, New York, 1994, ISBN 0471-59507-1,275 pp., £54.00 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 237-238 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Masthead (1995)
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    Journal of Chemometrics 9 (1995) 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Conference announcement (1994)
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    Journal of Chemometrics 8 (1994), S. 179-180 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    UNSCRAMBLER II, Extended Memory Version 5.0, available from CAMO A/S, Olav Tryggvasons Gate 24, N-7011 Trondheim, Norway (telephone (+47 73) 51 49 66) or from Camo U.S.A., 722 Port Walk Place, Redwood Shores, CA 94065, U.S.A. (telephone 1-(415) 598-9860). Single-copy price NOK 26,900 commercial, NOK 18,800 non-commercial, NOK 11,900 academic (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 175-176 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180080209
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    Application of procrustean methods to mid-and near-infrared spectral data (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 125-135 
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    ISSN: 0886-9383
    Keywords: Procrustean analysis ; FT-IR spectroscopy ; NIR spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Procrustean methods allow the fitting of a given matrix to another given matrix observed on the same objects. In the traditional approach orthogonal constraints are imposed upon the transformation matrix, whereas in the alternative approach Procrustean analysis may be performed without such constraints. The two methods (with and without constraints) were compared on data dealing with mid- and near-infrared spectra of oil. The aim was to reconstruct the mid-infrared spectral information using data from the near-infrared spectra. Unconstrained Procrustean analysis proved to be the more efficient for both the calibration and verification sets. Furthermore, the analysis of the transformation matrix between the two infrared ranges made it possible to indicate wavelengths and wave numbers corresponding to the same chemical groups.
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    Masthead (1994)
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    Journal of Chemometrics 8 (1994) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180080301
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    In memoriams. Professor Odd Sergei Borgen (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 139-141 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Announcement (1994)
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    Journal of Chemometrics 8 (1994), S. i 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180080611
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    Experimental design: A chemometric approach, 2nd edn, Stanley N. Deming and Stephen L. Morgan, Elsevier, Amsterdam, 1993, ISBN 0-444-891 11-0, 453 pp. $177.25, Dfl 310.00 (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 446-448 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Masthead (1995)
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    Journal of Chemometrics 9 (1995) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Editorial (1995)
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    Journal of Chemometrics 9 (1995), S. 1-2 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Generalized rank annihilation method. II: Bias and variance in the estimated eigenvalues (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 181-203 
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    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.
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    Non-linear least squares refinement with constraints. Evaluation through curve fitting on emulated XPS-like spectra and application to the analysis of carbon fibres (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 221-239 
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    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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    Masthead (1994)
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    Journal of Chemometrics 8 (1994) 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180080401
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    Diary (1994)
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    Journal of Chemometrics 8 (1994), S. i 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180080402
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    Editorial (1994)
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    Journal of Chemometrics 8 (1994), S. 243-243 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180080403
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    Direct distance measures in factor analysis spectral resolution (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 245-261 
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    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.
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    Announcement (1987)
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    Journal of Chemometrics 1 (1987), S. 136-136 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010209
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    Diary (1987)
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    Journal of Chemometrics 1 (1987), S. 136-136 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Masthead (1987)
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    Journal of Chemometrics 1 (1987) 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010301
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    Editorial (1987)
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    Journal of Chemometrics 1 (1987), S. 137-137 
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    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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    A review of chemical structure retrieval systems (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 139-155 
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    ISSN: 0886-9383
    Keywords: Chemical information systems ; Machine-readable structure representation ; Registration search ; Structure search ; Substructure search ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper decribes the development and current state-of-the-art in computerized systems for the storage and retrieval of chemical structure information. The main types of machine-readable structure representation  -  fragmentation codes, linear notations and connection tables  -  are described, together with the retrieval algorithms which are used to provide structure and substructure search facilities. Current research work in chemical structure retrieval includes the development of techniques for the representation and searching of the generic structures which occur in chemical patents, for searching files of three-dimensional structures, for ranking searches designed to identify compounds structurally similar to a given query compound, and the use of parallel computers to increase the efficiency of substructure searching. Chemical structure handling techniques are also applicable in a range of application areas, including chemical reaction indexing, computer-aided synthesis design and structure elucidation, and substructural analysis methods for the study of quantitative structure - activity relationships.
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    Using discriminant analysis to estimate linear mixing proportions (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 157-173 
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    ISSN: 0886-9383
    Keywords: Gas chromatography ; Simplex ; Barycentric co-ordinates ; Discriminant analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper proposes an elegant, yet straightforward, model for classifying linear mixtures. A linear mixture is defined as a random vector y in which the variable are a (non-negative) weighted average of corresponding variables, assumed to characterize g component groups. These weights are referred to as ‘mixing proportions’. The model seeks to identify the mixture constituents and estimate the mixing proportions. It is demonstrated within the context of high resolution gas chromatography and the problem of identifying the constituents in polychlorinated biphenyl mixtures.
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    Evaluation of Jansson's method for resolving overlapped gas chromatographic peaks (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 175-183 
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    ISSN: 0886-9383
    Keywords: Deconvolution ; Jansson's method ; Peak resolution ; Numerical deconvolution ; Super resolution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In a previous paper,1 Jansson's method was used to deconvolve overlapped gas chromatographic peaks. It was found that this method gave improved performance over conventional techniques such as perpendicular drop and shoulder quantitation.2,3 This paper will present the results of a comprehensive test of Jansson's method using several sample mixtures. These results will be compared to what can be obtained by using shoulder quantitation, perpendicular drop or an instrument with a longer column. A relatively large number of tests will be performed for each of the four mentioned methods of peak resolution, so there will be a reasonable statistical basis for the goodness of Jansson's method to resolve fused gas chromatographic peaks for a given set of instrument conditions. A brief review of Jansson's method and the modeling of a gas chromatographic process will also be presented.
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    Improved selectivity in spectroscopy by multivariate calibration (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 201-219 
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    ISSN: 0886-9383
    Keywords: Multivariate ; Calibration ; PLS ; Regression ; Spectroscopy ; Selectivity ; Outliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper illustrates some advantages of indirect multivariate calibration over conventional calibration: selectivity enhancement and outlier detection. Partial least squares (PLS) calibration is applied for quantitative analysis in the presence of interferences that would make both conventional single-wavelength calibration and direct multicomponent analysis impossible. The PLS algorithm is illustrated graphically, and the importance of outlier detection is demonstrated.
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    Comments on a recent evaluation of the SIMCA method (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 243-245 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    An evaluation of SIMCA. Part 1  -  the reliability of the SIMCA pattern recognition method for a varying number of objects and features (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 221-230 
    Details
    ISSN: 0886-9383
    Keywords: Pattern recognition ; SIMCA ; PCA ; Classification ; Recall ; Cross-validation ; Indicator function ; Leave-x-out ; Pseudo random data sets ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The SIMCA pattern recognition method has been evaluated with pseudo random data sets. The number of objects varied from 5 to 50 and the number of features from 5 to 300.First, the determination of the significant number of PCs in the SIMCA models by the cross-validation method was compared with the indicator function. The results showed that for the lower dimensions (≤ 15 objects or ≤ 15 features) the indicator function produces more reliable results.Second, the classification results with SIMCA were analysed for data sets with two equally sized classes and a varying number of objects and features, using the recall function as the evaluation criterion. The results showed that the SIMCA classifier produces reliable results at the first classification level, even for a low object/feature ratio (5/300). However, at the second level the classification performance of SIMCA decreases rapidly with an increasing number of features, even when the data set consists of two very well separated classes and little random error.
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    An evaluation of SIMCA. Part 2  -  classification of pyrolysis mass spectra of pseudomonas and serratia bacteria by pattern recognition using the SIMCA classifier (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 231-241 
    Details
    ISSN: 0886-9383
    Keywords: Pattern recognition ; SIMCA ; PCA ; Classification ; Bacteria ; Pyrolysis mass spectra ; Recall ; Cross-validation ; Indicator function ; Pseudo random data sets ; Leave-x-out ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: As part of a critical evaluation of the pattern recognition method SIMCA, three data sets containing pyrolysis mass spectra from bacteria were analysed using the SIMCA classifier. Each set consisted of two classes, Pseudomonas and Serratia bacteria, each class containing ten mass spectra and each mass spectrum having 285 spectral features.The results indicate that for these py-MS data sets, with low object/feature ratio, the SIMCA classifier produces satisfactory results at the first classification level. At the second level, however, the classification results are not reliable, even after deleting outliers. A comparison of the cross-validation method and Malinowski's indicator function for the determination of the number of significant principal components showed that the cross-validation method is less stable and therefore less reliable than the indicator function.
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    Software review (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 246-247 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: STATA: VERSION 1.5, available from Computing Resources Center, 10801 National Boulevard, Los Angeles, CA 90064, U.S.A. Telex: 263199 STATAPC. Published by the Computing Resources Center, 1986. Basic version, for data management, data presentation, statistical testing, estimation, including linear regression, ANOVA and ANCOVA, with two program collections (written in the STATA programming language ) for (1) parametric and non-parametric tests and (2) generation of statistical graphs. Price: $395 in North America, $470 elsewhere (academic discount price in North America: $265).STATE GRAPHICS MODULE, for high-resolution statistical graphics, including one-way and two-way scatter plots, scatter-plot matrices, box plots, bar and pie charts, multiple imaging and overlays. Price: $195 in North America, $270 elsewhere (academic discount price in North America: $130).
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    Chemometrics, Muhammad A. Sharaf, Deborah L. Illman and Bruce R. Kowalski, Wiley, New York, 1986. No. of pages: 332. Price: £48.00 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 248-249 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180010409
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    Principal component variable discriminant plots: A novel approach for interpretation and analysis of multi-class data (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 81-84 
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    ISSN: 0886-9383
    Keywords: Multiclass analysis ; Covariance correlation display ; Variable Discriminant plots ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal component analysis is a useful method for analysing data-matrices. By analysing separate class models, i.e. disjoint principal component modelling as in the SIMCA or FCVPC programs (developed for supervised and unsupervised principal component analysis respectively), the principal component variance/covariance decomposition (class models) may be used to investigate and interpret the data-structure of separate classes. The potential of comparing the loadings of variables on subsequent eigenvectors in two class models where the same variables have been used will give information for determining how the variance/covariance in the two datasets differ. This information may then be used either to formulate a hypothesis or to select variables which are specific for the different classes.
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    Announcements (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 91-92 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180020111
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    Monte Carlo studies of non-parametric linear discriminant functions (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 85-89 
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    ISSN: 0886-9383
    Keywords: Linear discriminant functions ; Pattern recognition ; Monte Carlo simulations ; Chance classification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Classification rules using non-parametric linear discriminant functions are often developed from training sets that are not linearly separable. In these situations it is a common practice among inexperienced workers to use many different pattern recognition methods and then select the results that look the best. However, this practice will only increase the risk of spurious results. To document this, we recently carried out a series of Monte Carlo simulation studies to assess the level of chance classification for two different classification algorithms. The level of chance classification for a given dichotomy is found to vary with the choice of the non-parametric linear discriminant function employed. Although previous workers have indicated that the degree of separation in the data due to chance is only a function of the object-to-descriptor ratio, the results of this study suggest otherwise.
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    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Announcement (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. i 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Theory of the distribution of error eigenvalues resulting from principal component analysis with applications to spectroscopic dataPresented on 2 October 1985 in the Symposium on Chemometrics at the 12th Annual FACSS Meeting in Philadelphia, PA. (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 33-40 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Singular value decomposition ; Factor analysis ; Rank determination ; Eigenvector analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The distribution of error eigenvalues resulting from principal component analysis is deduced by considering the decomposition of an error matrix in which the errors are uniformly distributed. The derived probability function is \documentclass{article}\pagestyle{empty}\begin{document}$$ P(\lambda ^0 _j) = N(r - j + 1)(c - j + 1) $$\end{document} Where λ0j is the jth error eigenvalue, r and c are the numbers of rows and columns in the data matrix, and N is the normalization constant. This expression is tested and validated by investigations involving model data. The distribution function is used to determine the number of factors responsible for various sets of spectroscopic data taken from the chemical literature (including nuclear magnetic resonance, infrared and mass spectra).
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    Principal component regression in NIR analysis: Viewpoints, background details and selection of components (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 155-167 
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    ISSN: 0886-9383
    Keywords: Principal component regression ; Multivariate calibration ; Near-infrared reflectance ; Prediction ability ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we present formulae for prediction error related to principal component regression (PCR). The difference between PCR and ordinary least-squares (LS) regression is discussed in relation to these formulae. This discussion is used as a basis for a treatment of PCR in NIR analysis. The theory is illustrated by two examples from NIR analysis.
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    Diary (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. i 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180020302
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    Evaluation of computing capabilities of a hierarchy of mini-to-supercomputers: Applications to ion microscopic analysis (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 189-202 
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    ISSN: 0886-9383
    Keywords: Computing system performance evaluation ; Ion microscopic analysis ; Digital image processing ; Monte Carlo simulations ; Supercomputer ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There has been a steadily increasing demand for more computational power in surface and interface analysis. This paper reports attempts to meet these demands through the use of different computing systems, ranging from minicomputer to supercomputer. Representative laboratory data processing programs for ion microscopic analysis are used to evaluate the performance of each system. The bottlenecks and other problems involved in running analytical programs on faster machines are identified and discussed. Results indicate that in order to attain the optimal cost-performance ratio, programs must be tailored to specific forms required by the computing system. Algorithms must be formulated to exploit available vector and parallel processing capabilities.
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    A method for detecting potentially unreliable estimates when using the Burdick/Rayens model for estimating linear mixing proportions (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 121-136 
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    ISSN: 0886-9383
    Keywords: Discriminant analysis ; Linear mixtures ; Residual vectors ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In an earlier paper by Burdick and Rayens a model was developed which uses discriminant analysis to construct estimates of linear mixing proportions. In this paper a method is proposed for identifying potentially unreliable estimates when using the Burdick/Rayens model. It is also shown to be useful in detecting irregularities in the sample data. The methodology is based on the lengths of residual vectors and is demonstrated within the context of polychlorinated biphenyl mixtures.
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    Estimation of second-order chemical kinetic parameters by using information-based extended Kalman filtering (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 137-154 
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    ISSN: 0886-9383
    Keywords: Recursive parameter estimation ; Digital filtering ; Kinetic analysis ; Kalman filtering ; Computational efficiency ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The extended Kalman filter has been used to estimate initial reactant concentrations and rate constants for rate-based chemical assays employing a second-order chemical reaction. Application of first- and second-order models to data permits reaction order identification by examining either the filter innovations or the evolution of the filter states. Because of non-linearities in the second-order kinetic model, repetitive filtering is necessary for convergence to reliable state estimates. Reduction of the filter calculation burden is investigated through the use of information-based filter methods, and it is demonstrated that substantial decreases in the computational burden are possible without loss of filter accuracy. These decreases make possible the application of second-order filters on large data sets, and they make real-time filtering possible with a fast processor.
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    Editorial (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 547-547 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180030403
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    Evolving factor analysis applied to flow injection analysis dataPresented at The Second Hidden Peak Symposium on Computer-Enhanced Analytical Spectroscopy, Snowbird, UT, 1-3 June 1988. (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 455-461 
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    ISSN: 0886-9383
    Keywords: Evolving factor analysis ; Flow injection analysis ; Self-modeling curve resolution ; Bismuth chloride complexes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Evolving factor analysis is used to estimate the concentration profiles and spectra of Bi3+ and the bismuth chloride complexes BiC12+ through BiCl63- formed by injection of bismuth perchlorate into a flowing stream of 1·0 mol 1-1 HCl. The estimated spectra compare favorably with previously published spectra of the complexes.
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    Classification: Oldtimers and newcomers (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 463-475 
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    ISSN: 0886-9383
    Keywords: Classification ; Discriminant analysis ; Principal components ; Biased estimates ; Cross-validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Classification and regression techniques are among the most used tools by chemometricians. With classification, the two classic methods are discriminant analysis and SIMCA. In this paper we discuss the connection between these two methods and introduce two new ones of the same family: DASCO (discriminant analysis with shrunken covariances) and RDA (regularized discriminant analysis). We demonstrate on both simulated and real data sets that their performance is superior to the old favorites. This is especially true in small-sample/high-dimension settings typical in chemistry.
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    An improved algorithm for the generalized rank annihilation method (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 493-498 
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    ISSN: 0886-9383
    Keywords: Rank annihilation ; Generalized rank annihilation method ; Generalized eigenproblem ; Calibration ; Spectral interferents ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An improved algorithm for the generalized rank annihilation method (GRAM) is presented. GRAM is a method for multicomponent calibration using two-dimensional instruments, such as GC-MS. In this paper an orthonormal base is first computed and used to project the calibration and unknown sample response matrices into a lower-dimensional subspace. The resulting generalized eigenproblem is then solved using the QZ algorithm. The result of these improvements is that GRAM is computationally more stable, particularly in the case where the calibration sample contains chemical constituents not present in the unknown sample and the unknown contains constituents not present in the calibration (the most general case).
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    Testing for redundancy in product quality control test criteria: An application to aviation turbine fuel (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 477-491 
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    ISSN: 0886-9383
    Keywords: Principal components analysis ; Cross-validation ; Procrustes rotation ; Variable selection ; Quality control ; Aviation turbine fuel ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Given a set of test criteria that determine a quality specification, the question often arises whether any of the tests are redundant because of intercorrelations Simple selection of tests on the basis of partial correlations with the other tests is rejected on the basis that the random error in the data may be causing spurious correlations.One method is to use cross-validation to define the systematic principal components and examine the correlation structure in this reduced space. It is shown that the presence of principal components dominated by individual tests (‘variable specific’ PCs), which are indicated by cross-validation as being non-systematic, must be taken into account. Having defined the dimensionality, a variable reduction method based on Procrustes rotation selects subsets of tests that preserve the structure of the samples in multivariate space. This is an attractive proposition in the context of maintaining a quality control specification. It is also shown that the variable reduction technique can be used to aid the identification of the true dimensionality of the data space. This approach is applied to a number of routine tests carried out on aviation turbine fuel.
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    PLS response surface optimization: The CARSO procedure (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 499-509 
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    ISSN: 0886-9383
    Keywords: Optimization ; Response surface ; PLS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The paper presents a procedure to obtain response surfaces with non-designed data. The method is based on PLS modelling of the expanded X-matrix followed by transformation of the PLS loadings into polynomial coefficients and detection of the co-ordinates of the best response within the experimental domain. The results are presented both graphically and numerically. The procedure is validated on an optimization study of the yield of an organic reaction.
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    The Free-Wilson paradigm redux: Significance of the Free-Wilson coefficients, insignificance of coefficient ‘uncertainities’ and statistical sins (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 299-321 
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    ISSN: 0886-9383
    Keywords: Quantitative structure-activity relationships (QSARs) ; Free-Wilson ; Fujita-Ban Stepwise principal components regression analysis (SPCRA) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Free-Wilson paradigm is an established and powerful tool for quantitatively relating activity with chemical structure. Current implementations of the paradigm, however, are flawed both conceptually and in execution. As part of an attempt to more fully realize the promise of the paradigm, it was necessary to examine these limitations in detail.This report introduces a robust, theory-founded Free-Wilson implementation: stepwise principal components regression analysis (SPCRA). SPCRA is computationally superior to previous implementations but does not in itself correct their conceptual flaws.The development of SPCRA did, however, facilitate derivation of a simple and chemically significant interpretation of the Free-Wilson structure-activity model. A number of statistical aspects of this model commonly misused in previous applications are discussed at length. These discussions provide critical background for the development of an alternative implementation of the Free-Wilson paradigm.
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    Target factor analysis: UV spectrophotometry for the simultaneous determination of six amino acids (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 323-330 
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    ISSN: 0886-9383
    Keywords: Target factor analysis ; Spectrophotometry ; Amino acids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The UV spectra of mixture solutions consisting of tyrosine, tryptophane, phenylalanine, cystine, histidine and 3,4-dihydroxyl phenylalanine have been measured. The numbers, identities and concentrations of the amino acids in the mixtures have been determined successfully using target factor analysis. The effects of the wavelength range and the selected sampling interval on the results are discussed. Twenty-five synthetic mixture samples have been analysed successfully. The average recoveries are 98.9 for Tyr, 96.5 for Trp, 105.6 for Phe, 98.1 for Cys, 98.9 for His and 106.4 for Di-phe. The results obtained are in good agreement with those obtained by the Kalman filter method.
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    Announcement (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 335-335 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180040408
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    Masthead (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180040501
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    Tensorial resolution: A direct trilinear decomposition (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 29-45 
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    ISSN: 0886-9383
    Keywords: Tensor ; Superdiagonalization ; GRAM ; Three-way ; Multilinear ; Trilinear ; PARAFAC ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modern instrumentation in chemistry routinely generates two-dimensional (second-order) arrays of data. Considering that most analyses need to compare several samples, the analyst ends up with a three-dimensional (third-order) array which is difficult to visualize or interpret with the conventional statistical tools.Some of these data arrays follow the so-called trilinear model, \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm R}_{ijk} = \sum\limits_{r = 1}^N {{\rm X}_{ir} {\rm Y}_{jr} {\rm Z}_{kr} + {\rm Error}_{ijk} } $$\end{document} These trilinear arrays of data are known to have unique factor analysis decompositions which correspond to the true physical factors that form the data, i.e. given the array ∝, a unique solution can be found in many cases for each order X, Y and Z. This is in contrast to the well-known second-order bilinear data factor analysis, where the abstract solutions obtained are not unique and at best cannot be easily compared with the underlying physical factors owing to a rotational ambiguity.Trilinear decompositions have had the disadvantage, however, that a non-linear optimization with many parameters is necessary to reach a least-squares solution. This paper will introduce a method for reducing the problem to a rectangular generalized eigenvalue-eigenvector equation where the eigenvectors are the contravariant form (pseudo-inverse) of the actual factors. It is shown that the method works well when the factors are linearly independent in at least two orders (e.g. Xir and Yjr are full rank matrices).Finally, it is shown how trilinear decompositions relate to multicomponent calibration, curve resolution and chemical analysis.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180040105
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    The effect of mislabeled samples on the performance of the linear learning machine (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 47-50 
    Details
    ISSN: 0886-9383
    Keywords: Classification ; Pattern recognition ; Preprocessing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Over the past 15 years the linear learning machine has been applied to a large number of chemical problems. The learning machine approach is conceptually simple and does not require knowledge about the statistical distribution of the data. However, there are problems associated with this approach. One problem which has not been investigated is the influence of mislabeled samples on the positioning of the hyperplane in feature space. If a few samples in a data set are incorrectly tagged prior to training (i.e. the samples are labeled as members of class 2 even though they are actually members of class 1), it is still possible using the linear learning machine to achieve a classification success rate of 100% for the training set. However, unfavorable results will be obtained for the prediction set. The magnitude of this effect and its potential implications regarding the proper use of the linear learning machine are discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180040106
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  • 193
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180050202
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    Editorial (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 71-71 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180050203
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  • 195
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    A new serial method for searching the optimum operating conditions of a technological process (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 73-84 
    Details
    ISSN: 0886-9383
    Keywords: Optimization ; Technological process ; COMPLEX algorithm ; ANTICOMPLEX algorithm ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new program, named ANTICOMPLEX, has been specially written for searching the optimum conditions of a technological process. The algorithm is based on an iterative procedure with, at each step, a random sampling for a better exploration of the hyperspace of the parameters. Since the process is considered as a ‘black box’, the program operates by successive reductions of the variation domains with a strategy derived from some function optimization (COMPLEX). This approach is very flexible and the experimenter can stop the investigation at any series of experiments according to the desired accuracy for the optimum region. This program has been successfully tested on several real processes. This paper gives a complete description of the approach together with two illustrations on simulated processes.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050204
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    The Laboratory for Chemometrics, University of Washington, Seattle (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 113-116 
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    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
    URL: http://dx.doi.org/10.1002/cem.1180050207
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  • 197
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    The use of a ratio method as an alternative to constrained deconvolution (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 85-95 
    Details
    ISSN: 0886-9383
    Keywords: Deconvolution ; Gold's ratio ; Iterative deconvolution ; Chromatographic deconvolution ; Peak restoration ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper will consider the use of an iterative ratio technique called Gold's ratio method as an alternative to iterative constrained deconvolution methods for the restoration of overlapped and noisy chromatograpic peaks. The study will consist of first describing the technique and then evaluating its performance with respect to Jansson's deconvolution procedure. A Hewlett-Packard 5890A gas chromatograph will be used to generate most of the test data. The evaluation criteria will include convergence rates, peak area errors and variances, retention time variances and noise performance.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050205
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    Regression on multivariate images: Principal component regression for modeling, prediction and visual diagnostic tools (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 97-111 
    Details
    ISSN: 0886-9383
    Keywords: Multivariate images ; Principal component regression ; Multivariate image regression ; Regression model ; Predicted image(s) ; Prediction quality scatter plot ; Visual diagnostic tools ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Regression between two blocks (usually called ‘dependent’ or Y and ‘independent’ or X) of data is a very important scientific and data-analytical tool. Regression on multivariate images is possible and constitutes a meaningful addition to existing univariate and multivariate techniques of image analysis. The regression can be used as a modeling tool or for prediction. The form of the regression equation chosen is dependent upon problem specification and information at hand. This paper describes the use of principal component regression (PCR). Both model building and prediction are presented for continuous Y-variables. The final goal is to supply new image material that can be used for visual inspection on a screen. Also, visual tools for diagnosis of model and prediction are provided, often based on derived image material. Examples of modeling and prediction are given for six channels in a seven-channel satellite image.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050206
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    Announcements (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 117-119 
    Details
    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
    URL: http://dx.doi.org/10.1002/cem.1180050208
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  • 200
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    The quality of mean and variance estimates for normal and lognormal data when the underlying distribution is misspecified (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 263-271 
    Details
    ISSN: 0886-9383
    Keywords: Mean ; Variance ; Lognormal ; Optimal estimators ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical and simulation results are employed to evaluate mean and variance estimates for normal data when a lognormal distribution is assumed and for lognormal data when a normal distribution is assumed. Misspecifying the distribution leads to the use of suboptimal estimation methods. However, the results show that the suboptimal methods still produce estimators of good quality (low bias and variance) relative to the minimum variance unbiased estimators for each distribution, at least when practical efficiency is considered.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050313
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