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  • Analytical Chemistry and Spectroscopy  (9,958)
  • 1985-1989  (5,640)
  • 1980-1984  (4,318)
  • 1935-1939
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Keywords
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Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
    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.1180010201
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  • 2
    Electronic Resource
    Electronic Resource
    Diary (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 75-75 
    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.1180010111
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  • 3
    Electronic Resource
    Electronic Resource
    Announcements (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 74-74 
    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.1180010110
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  • 4
    Electronic Resource
    Electronic Resource
    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 77-77 
    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.1180010202
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  • 5
    Electronic Resource
    Electronic Resource
    Numerical deconvolution of gas chromatograph peaks using Jansson's method (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 79-90 
    Details
    ISSN: 0886-9383
    Keywords: Numerical deconvolution ; Peak resolution ; Peak separation ; Iterative deconvolution ; Jansson's method ; Super-resolution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Severely overlapped gas chromatographic peaks can be resolved using Jansson's method. Jansson's method is an iterative nonlinear deconvolution technique and consists of Van Cittert's algorithm with the relaxation factor a function of the kth estimate of the peak shape. The maximum peak amplitude of the instrument and peak non-negativity serve as constraints to improve the peak estimate. Super-resolution is achieved without significantly degrading the chromatogram signal-to-noise ratio. The method only requires a knowledge of the instrument impulse response function and maximum peak height.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010203
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  • 6
    Electronic Resource
    Electronic Resource
    Determination of the dimensionality of spectroscopic data by submatrix analysis (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 111-120 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Submatrix analysis ; Spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the treatment of spectroscopic data by principal component analysis, correct determination of the dimensionality of the data is essential. Submatrix analysis, which involves preliminary analysis of subsets of the data matrix, is described, and shown to be valuable in determining both the size of the factor space and estimates of equilibrium constants in the system, even for data containing abnormally large experimental error.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010206
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  • 7
    Electronic Resource
    Electronic Resource
    Target factor analysis of parameters influencing solute-monomeric stationary phase interactions (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 91-101 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Retention indices ; Model ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Retention indices for 18 monomeric stationary-phase solvents and 33 organic solutes are factor analyzed. Six factors reproduce the data matrix near experimental error. The solvents diglycerol and zonyl E-7 are shown to be highly unique, whereas none of the solutes behaves uniquely. Combination sets of solvent vectors and of solute vectors from the data matrix lead to models having errors within experimental error. Basic factors which might influence the solute - solvent interactions are identified by the least-squares method of target testing. For the solvents, a number of properties, including McReynolds' constants and molecular weight, test successfully. For the solutes, carbon number and group dipole moment are representative properties which test successfully. The best combination of solvent basic factors gives errors about twice the experimental error. Combination sets composed only of McReynolds' constants do not model the data well.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010204
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  • 8
    Electronic Resource
    Electronic Resource
    Extraction of near infra-red spectral information by fast fourier transform and principal component analysis. Application to the discrimination of baking quality of wheat flours (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 103-110 
    Details
    ISSN: 0886-9383
    Keywords: NIR ; Fast Fourier transform ; Principal component analysis ; Discrimination ; Baking quality ; Wheat ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Digitalized continuous near infra-red reflectance (NIR) spectra are composed of a great number of data which must be reduced for microcomputer mathematical treatment. The sequence ‘fast Fourier transform preceding principal component analysis’ was tested to perform data size reduction without a large loss of information. The method was applied on a collection of wheat spectra composed of 351 data. Ten resulting data, which described 99.5% of the total variance, were kept. The relevance of the method was estimated by the ability of the resulting data (i) to regenerate the original signal, and (ii) to discriminate the baking quality of the wheat by stepwise multiple discriminant analysis. The average difference between initial and regenerated spectra was -2.4 × 10-3 log (1/R) units and the standard deviation was 1.16 × 10-3 log (1/R) units. The discrimination treatments gave 89.9% of well classified samples for the calibration test and 90.5% for the prediction test. The application of these mathematical treatments to other continuous signals is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010205
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  • 9
    Electronic Resource
    Electronic Resource
    Software review (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 135-135 
    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.1180010208
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  • 10
    Electronic Resource
    Electronic Resource
    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
    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.1180010101
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  • 11
    Electronic Resource
    Electronic Resource
    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 1-2 
    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.1180010102
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  • 12
    Electronic Resource
    Electronic Resource
    Retrospective (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 3-6 
    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.1180010103
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  • 13
    Electronic Resource
    Electronic Resource
    The effect of interferences and calbiration design on accuracy: Implications for sensor and sample selection (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 67-79 
    Details
    ISSN: 0886-9383
    Keywords: Experimental design ; Multivariate calibration ; Variable selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methods of multivariate calibration use models that relate spectral data or sensor array responses to the concentrations of analytes. The goal is to insure that the calibration model can accurately estimate analyte concentrations in unknown samples not contained in the calibration set. The sensors or spectral channels (e.g. wavelengths) selected for incorporation in the model, as well as the samples selected for the calibration step, are known to have an effect on the accuracy of analysis for unknown samples. This work provides a fundamental treatment of this effect and derives criteria for optimal selection. Additionally, a proof is given for the advantage of having more sensors and calibration samples than analytes - the overdetermined case.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020108
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  • 14
    Electronic Resource
    Electronic Resource
    Potential pattern recognition in chemical and medical decision making D. Coomans and I. Broeckaert, Research Studies Press Ltd., Letchworth, 1986. (Chemometrics Series). No. of pages: xiii + 256. Price: £29.50. ISBN: 0 86380 041 6 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 247-248 
    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.1180010408
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  • 15
    Electronic Resource
    Electronic Resource
    Practical experimental designs and optimization methods for chemists, Charles K. Bayne and Ira B. Rubin, VCH Publishers, Inc., Deerfield Beach, FL, U.S.A. 1986. ISBN 0-89573-136-3. Price: $39.50 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 249-249 
    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.1180010410
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  • 16
    Electronic Resource
    Electronic Resource
    The Pittsburgh Conference and Exposition: The point of view of a chemometrician (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 250-254 
    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.1180010411
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  • 17
    Electronic Resource
    Electronic Resource
    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
    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.1180020101
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  • 18
    Electronic Resource
    Electronic Resource
    Diary (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), 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.1180020102
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  • 19
    Electronic Resource
    Electronic Resource
    Chance classifications by non-parametric linear discriminant functions (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 1-10 
    Details
    ISSN: 0886-9383
    Keywords: Linear discriminant functions ; Pattern recognition ; Monte Carlo simulations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In applications of pattern recognition techniques to problems in chemical fingerprinting, only limited knowledge about the underlying statistical distribution of the data is generally available. This means that non-parametric methods must be used. Non-parametric discriminant functions have been used to provide insight into relationships contained within sets of chemical measurements. However, classification based on random or chance separation can be a serious problem. Monte Carlo simulation studies have been carried out to assess the probability of chance classification for non-parametric linear discriminants. The level of expected chance classification is a function of the number of observations (the number of samples), the dimensionality of the problem (the number of independent variables per observation), class membership distribution and the covariance structure of the data being examined. An approach for assessing the level of significance of classification scores obtained from real training sets will be presented. These simulation studies establish limits on the approaches that can be taken with real data sets so that chance classification are improbable, and provide information necessary for integrating the data analysis into the overall experimental design.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020103
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  • 20
    Electronic Resource
    Electronic Resource
    Identification and substructure analysis of oligosaccharide chains derived from glycoproteins by computer retrieval of high-resolution 1H-NMR spectra (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 11-27 
    Details
    ISSN: 0886-9383
    Keywords: Oligosaccharides ; Glycoproteins ; Identification ; Substructure analysis ; High-resolution ; 1H-NMR spectra ; Computer retrieval ; Reproducibility ; Chemical shifts ; Similarity index ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on a statistical model of the reproducibility of NMR spectral features, a system for computer retrieval of high-resolution 1H-NMR spectra of glycoprotein carbohydrates has been developed. For corresponding peaks in an unknown and a reference spectrum, a similarity index based on the reproducibility of the chemical shifts is calculated. In addition, a second similarity index, based on the probability distribution of the percentage of non-matching peaks, has been developed. From these two similarity indices, a combined similarity index using the recall-reliability function as the optimizing criterion has been derived.First results indicate that the ‘1H-NMR reproducibility-based retrieval’ (‘1HRR’) system offers good perspectives for both identification and substructure analysis.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020104
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  • 21
    Electronic Resource
    Electronic Resource
    The wavelength component vectorgram: A tool for resolving two-component fluorescent mixtures (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 431-441 
    Details
    ISSN: 0886-9383
    Keywords: Resolution of mixtures ; Excitation-emission matrices ; Eigenanalysis ; Wavelength component vectorgram ; Total luminescence spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We consider the problem of resolving the total luminescence spectra of two-component mixtures. Non-negativity of the constituent spectra is commonly used as a criterion to accomplish this resolution, but its application seldom leads to unique answers. Sometimes, the condition must be relaxed because no solution satisfying non-negativity exists. In these cases judgments must be made concerning which parts of the spectra will be allowed to go negative and by how much.The wavelength component vectorgramn (WCV) is presented here as a tool for assisting the experimenter in making these judgments. Even when non-negative resolutions exist, it may happen that resolutions with slight negative elements will more closely match the spectra of the pure constituents. The WCV can also be used as a tool for detecting these cases. The methodology is illustrated with real data from a two-component mixture.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030210
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  • 22
    Electronic Resource
    Electronic Resource
    Announcements (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 453-453 
    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.1180030213
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  • 23
    Electronic Resource
    Electronic Resource
    Flavour science and technology, Edited by: M. Martens, G. A. Dalen and H. Russwurm Jr., Wiley, Chichester, No of pages: 566. Price: £47.50. ISBN 0 471 91743 5 (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 451-452 
    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.1180030212
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  • 24
    Electronic Resource
    Electronic Resource
    Condition numbers, iterative refinement and error bounds (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 443-449 
    Details
    ISSN: 0886-9383
    Keywords: Multicomponent analysis ; Iterative refinement ; Simplex method ; Condition numbers ; Linear programming ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Concentration estimates of components present in a sample mixture can be obtained using matrix mathematics. In the past, the condition number of the calibration matrix has been used to give an amplification factor by which uncertainties in data can work through to errors in the concentration estimates. This paper explores an additional interpretation of condition numbers with regards to significant figures and rounding errors. A procedure is suggested which will always give the most accurate concentration estimates provided the calibration matrix is not too ill-conditioned. Condition numbers have also been used by analytical chemists to discuss the error bounds for concentration estimates. Unfortunately, only one representative error bound can be approximated for all the components. This paper will show how to compute bounds for individual concentration estimates obtained as solutions to a system of m equations and n unknowns. The procedure is appropriate when calibration data and sample responses are inaccurate.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030211
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  • 25
    Electronic Resource
    Electronic Resource
    Chemometrics: A textbook. D. L. Massart. B. G. M. Vandeginste, S. N. Deming, Y. Michotte, and L. Kaufman, Elsevier, Amsterdam, 1988. ISBN 0-444-42660-4. Price Dfl 175.00 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 298-299 
    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.1180020409
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  • 26
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989) 
    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.1180030101
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  • 27
    Electronic Resource
    Electronic Resource
    Characterization of the effect of peak shifts on the performance of the Kalman filter in multicomponent analyses (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 21-32 
    Details
    ISSN: 0886-9383
    Keywords: Kalman filter ; Multicomponent analysis ; Fluorescence spectral shifts ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effect of peak shifts on the performance of a Kalman filter multicomponent analysis algorithm has been investigated. A series of Gaussian test systems were employed to characterize the concentration estimation errors and the morphology of the on-line residuals (the innovations sequence). Both forward and reverse filters were used in the generation of the innovations sequences. It was found that the difference between the forward and reverse innovations sequences gave an accurate indication of the direction and magnitude of the peak shift. A series of overlapped two-component systems were also investigated. Again, a correlation between the difference innovations and the degree of the response shift was observed. The behavior of the Kalman filter in fitting the shifted fluorescence emission spectrum of benzo[a]pyrene was also examined. The response for benzo[a]pyrene in cyclohexane solution was compared to that obtained on the surface surface of a reversed phase thin layer chromatography plate. A red shift of 4 nm was detected for the surface spectrum by observing the difference innovations sequence. This approach holds promise for correction of response shifts in multicomponent systems.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030105
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  • 28
    Electronic Resource
    Electronic Resource
    Statistical F-tests for abstract factor analysis and target testingPresented in the poster session at The Second Hidden Peak Symposium on Computer-Enhanced Analytical Spectroscopy, Snowbird, Utah, 1-3 June 1988. (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 49-60 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Factor analysis ; Singular value decomposition ; Eigenvalue analysis ; Multivariate analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fisher variance ratio tests are developed for determining (1) the number of statistically significant abstract factors responsible for a data matrix and (2) the significance of target vectors projected into the abstract factor space. F-tests, developed from the viewpoint of vector distributions, are applied to various data sets taken from the chemical literature.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030107
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  • 29
    Electronic Resource
    Electronic Resource
    Chemical information from electroanalytical data. Part 1 - Determination of system parameters for quasi-reversible electron transfer reactions from cyclic voltammetric test data and data for the reduction of cerium (IV) bis(octaethylporphyrinate) (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 61-80 
    Details
    ISSN: 0886-9383
    Keywords: Parameter estimation ; Cyclic voltammetry ; Quasi-reversible electron transfer reactions ; Cerium (IV) bis(octaethylporphyrinate) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Values of the peak potential, the peak current function and the peak potential difference are extracted from simulated cyclic voltammograms of a quasi-reversible electron transfer reaction. Variations of the feature values are described by empirical functions of the model parameters α (transfer coefficient) and ψ′ (dimensionless form of the heterogeneous electron transfer rate constant ks) using multiple linear regression. These functions are used to determine the system parameters α and ks from test data sets of feature values. The predictive power of the features is discussed. It is shown that several features can be used simultaneously in the analysis. Also, α, ks, the formal potential E0 and the diffusion coefficient D can be estimated simultaneously. Experimental data from the metal-centered one-electron reduction of cerium (IV) bis(octaethylporphyrinate), Ce(OEP)2, are analyzed using the technique, and values of the system parameters for this electrochemical reaction are determined.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030108
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  • 30
    Electronic Resource
    Electronic Resource
    Computation of solution equilibria - a guide to methods in potentiometry, extraction and spectrophotometry, M. Meloun, J. Havel and E. Högfeldt; Ellis Horwood Ltd., Chichester, 1988. Price: £45.00. ISBN 0-745-80201-X (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 99-99 
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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.1180030112
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    Tensorial calibration: I. First-order calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 247-263 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Tensor ; Multivariate ; PCR ; MLR ; PLS ; Regression ; Multidimensional arrays ; Order ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Many analytical instruments now produce one-, two- or n-dimensional arrays of data that must be used for the analysis of samples. An integrated approach to linear calibration of such instruments is presented from a tensorial point of view. The data produced by these instruments are seen as the components of a first-, second- or nth-order tensor respectively. In this first paper, concepts of linear multivariate calibration are developed in the framework of first-order tensors, and it is shown that the problem of calibration is equivalent to finding the contravariant vector corresponding to the analyte being calibrated. A model of the subspace spanned by the variance in the calibration must be built to compute the contravarian vectors. It is shown that the only difference between methods such as least squares, principal components regression, latent root regression, ridge regression and partial least squres resides in the choice of the model.
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    Tensorial calibration: II. Second-order calibration (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 265-280 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Tensor ; Multivariate ; Order ; Regression ; Generalized rank annihilation ; GRAM ; Multi order ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Tensorial calibration provides a useful approach to calibration in general. For calibration of instruments that produce two-dimensional (second-order) arrays of data per sample, tensoial concepts are as natural a way of solving the calibration problem as vectorial concepts are for the multivariate problem. Similarly, for third- and higher-order data, the tensorial description of calibration is also useful. This paper introduces second-order calibration from a tensorial point of view. Univariate, multivariate and bilinear approaches to calibration are presented. The generalized rank annihilation method (GRAM) is described from the tensorial perspective, and it is shown that GRAM is equivalent to finding a second-order tensorial base that spans both tensors (calibration and unknown) with respective diagonal component matrices. GRAM uses a single calibration sample for multicomponent analysis even in the presence of interference. Second-order bilinear calibration is extended to multiple calibration samples where the effect of collinearities is reduced.
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    Announcement (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 136-136 
    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.1180010209
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    Diary (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 136-136 
    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.1180010210
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
    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.1180010301
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 137-137 
    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.1180010302
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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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    URL: http://dx.doi.org/10.1002/cem.1180010303
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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 
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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.1180010406
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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 
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    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 
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    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 
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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.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) 
    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.1180020201
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    Announcement (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), 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.1180020202
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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
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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.
    Additional Material: 6 Ill.
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    Classification: Oldtimers and newcomers (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 463-475 
    Details
    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 
    Details
    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 
    Details
    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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    Journal of Research of the National Bureau of Standards Special Issue on the Chemometrics Conference (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 73-73 
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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.1180010109
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    Evaluation of curve resolution and iterative target transformation factor analysis in quantitative analysis by liquid chromatography (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 57-71 
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    ISSN: 0886-9383
    Keywords: Curve resolution ; Liquid chromatography ; Accuracy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The performance of curve resolution and iterative target transformation curve resolution in quantitative liquid chromatography with a diode array detector is evaluated. Quantitative accuracy of the elution profiles obtained for two- and three-component mixtures has been evaluated as a function of spectral similarity, chromatographic resolution and ratio of the peak areas, using a number of simulations analysed by an analysis of variance. The results obtained by simulation are compared and validated with the results obtained for the separation of phenylene diamines in reversed phase liquid chromatography and proteins in gel permeation liquid chromatography. The results that were obtained are summarized and the chromatographic implications are discussed.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180010108
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    Taxonomy based on chemical constitution: Differentiation of Africanized honey-bees from European honey-bees (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 29-37 
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    ISSN: 0886-9383
    Keywords: Pattern recognition ; Principal component analysis ; Linear discriminant analysis ; Classification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Gas chromatography and pattern recognition methods have been used to develop a potential method for differentiating between European and Africanized honey-bees based on chemical constitution. 243 European, African and Africanized honey-bees were characterized by 40-peak GCs of cuticular hydrocarbon extracts. Discriminants were developed that correctly classified the bees, and these discriminants were used successfully to classify bees of unknown origin, including hybrids.
    Additional Material: 4 Ill.
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    Selection of optimal regression models via cross-validation (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 39-48 
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    ISSN: 0886-9383
    Keywords: Regression modelling ; Cross-validation ; Bootstrap ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general problem arising in the development of regression models is the selection of the optimal model. Whenever a feature selection procedure, such as step forward, backward elimination, best subset or all possible combinations, or when a data compression approach, such as principal components or partial least-squares regression, is used, the question of how many regression terms to include in the final model must be addressed.This work describes the evaluation of four different criteria for selection of the optimal predictive regression model using cross-validation. The results obtained in this work illustrate the problems which can arise in the analysis of small or inadequately sampled data sets. The common approach, selecting the model which yields the absolute minimum in the predictive residual error sum of squares (PRESS), was found to have particularly poor statistical properties. A very simple change to a criterion based on the first local minimum in PRESS will provide a significant improvement in the cross-validation result. A criterion based on testing the significance of incremental changes in PRESS with an F-test may provide more robust performance than the local minimum in PRESS method.
    Additional Material: 3 Ill.
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    A multiblock partial least squares algorithm for investigating complex chemical systems (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 3-20 
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    ISSN: 0886-9383
    Keywords: Algorithm ; Computer program ; Data modeling ; Latent variables ; Multiblock ; Multivariate ; PLS ; Process model ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The details of a general multiblock partial least squares (PLS) algorithm based on one originally presented by Wold et al. have been developed and are completely presented. The algorithm can handle most types of relationships between the blocks and constitutes a significant advancement in the modeling of complex chemical systems. The algorithm has been programmed in FORTRAN and has been tested on two simulated multiblock problems, a three-block and a five-block problem. The algorithm combines the score vectors for all blocks predicting a particular block into a new block. This new block is used to predict the predicted block in a manner analogous to the two-block PLS. In a similar manner if one block predicts more than one other block, the score vectors of all predicted blocks are combined to form a new block, which is then predicted by the predictor block as in the two-block PLS. Blocks that both predict and are predicted are treated in such a way that both of these roles can be taken into account when calculating interblock relationships. The results of numerical simulations indicate that the computer program is operating properly and that the multiblock PLS produces meaningful and consistent results.
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    4th International Conference on Chemometrics in Analytical Chemistry (CAC), Amsterdam, The Netherlands. 18-20 May 1988 (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 97-98 
    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.1180030110
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    Masthead (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989) 
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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.1180030201
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    Multivariate chemometrics in QSAR. A dialogue, Peter P. Mager, Research Studies Press, Ltd., Letchworth, Hertfordshire, England, 1988, Price: £49.50, ISBN 0-86380-054-8 (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 100-100 
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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.1180030113
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    A non-parametric class modelling technique (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 375-395 
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    ISSN: 0886-9383
    Keywords: Non-parametric method ; Pattern recognition ; Classification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A non-parametric method for supervised pattern recognition is presented. The method is of the class modelling type, meaning that a classification rule is developed for each class, using the dissimilarities between the objects of the class. The dissimilarities between the objects within a class are related to the distances between all pairs of training objects. As distance metric, a measure is proposed that takes the correlation between the interval-scale variables into account, and that moreover can be used for mixed types of variables. The classification rule is based on the construction of a boundary in the measurement space. For the determination of the class boundary, several strategies are proposed and compared.The performance of the technique is evaluated on the basis of several data sets. Comparison with the class modelling technique UNEQ shows its usefulness for practical application.
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    Variance-decomposition of pure-component spectra as a measure of selectivity (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 409-418 
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    ISSN: 0886-9383
    Keywords: Multivariate calibration ; Singular value decomposition ; Regression diagnostics ; Collinearity ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Care is required for multicomponent analysis if misleading results are to be avoided. The problem of ill-conditioned calibration matrices is of primary concern. This type of numerical instability is represented as spectral overlap of calibration spectra. Depending on the degree of spectral overlap, the sample concentration estimates can be severely affected. A practical statistical procedure is discussed which tests for the presence of spectral overlap among the pure-component spectra and simultaneously assesses the degree that concentration estimates may be degraded. Guidelines are developed to ascertain how much departure from spectral orthogonality is acceptable.
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    Dried grass silage analysis by NIR reflectance spectroscopy - A Comparison of stepwise multiple linear and principal component techniques for calibration development on raw and transformed spectral data (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 397-407 
    Details
    ISSN: 0886-9383
    Keywords: NIR reflectance ; Multivariate analysis ; Principal component analysis ; Stepwise multiple linear regression ; Silage quality ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calibrations to predict crude protein (CP) and in vitro dry matter digestibility (IVDMD) in dried grass silage from reflectance data collected at 19 wavelengths on an InfraAlyzer 400R have been developed using stepwise multiple linear (SML) and principal component (PC) regression techniques. A direct comparison of the efficacy of each multivariate technique in this applications has been possible by using identical calibration development and evaluation sample sets. The effect of two data transformation steps prior to PC regression was also investigated. PC regression of raw reflectance data yielded no significant improvement in the standard errors of prediction (SEP) for CP and IVDMD over those obtained by SMLR, viz. 0·61 vs 0·63 and 2·9 vs 3·0 respectively. Computation time for development and evaluation of the PC regression equation was less than for selection of the best SMLR equation, and PCR equations may be more robust. Data transformation to reduce granularity effects prior to PCR did not produce any improvement in predictive accuracy for either IVDMD or CP.
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    Multi-way principal components-and PLS-analysisA preliminary version of this paper was presented at the Nordic Symposium for Applied Statistics, RECKU, Copenhagen, January 1986. (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 41-56 
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    ISSN: 0886-9383
    Keywords: Multi-way array ; Multiorder array ; Principal components ; PLS ; Multivariate calibration ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Lohmöller-Wold decomposition of multi-way (three-way, four-way, etc.) data arrays is combined with the non-linear partial least squares (NIPALS) algorithms to provide multi-way solutions of principal components analysis (PCA) and partial least squares modelling in latent variables (PLS).The decomposition of a multi-way array is developed as the product of a score vector and a loading array, where the score vectors have the same properties as those of ordinary two-way PCA and PLS. In image analysis, the array would instead be decomposed as the product of a loading vector and an image score matrix.The resulting methods are equivalent to the method of unfolding a multi-way array to a two-way matrix followed by ordinary PCA or PLS analysis. This automatically proves the eigenvector and least squares properties of the multi-way PCA and PLS methods.The methodology is presented; the algorithms are outlined and illustrated with a small chemical example.
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    The application of submatrix analysis to disordered spectroscopic data (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 111-119 
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    ISSN: 0886-9383
    Keywords: Oscillating reactions ; Rank determination ; Submatrix analysis ; Principal component analysis ; Spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Submatrix analysis has been extended to systems in which the values of adjustable parameters are not known. The technique is illustrated by application to phosphoric acid and to the chlorite-iodide oscillating reaction.
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    News from the international chemometrics society. Re: Future of the society (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 230-230 
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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.1180020308
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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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180020401
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    Notes on the history and nature of partial least squares (PLS) modelling (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 231-246 
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    ISSN: 0886-9383
    Keywords: Partial least squares models ; History of PLS ; Soft versus hard modelling ; Latent variables ; Path models ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The growing awareness of the need for non-deterministic and distribution-free (soft) models combined with an iterative algorithm for finding latent variables led to the construction of partial least squares models. There have been separate developments in the humanistic and the natural sciences, with stress on different aspects and a different terminology. The historical development is described and some key topics are explained.
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    Trends in analytical chemistry: Special issue in chemometrics vol. 6, No. 10, 1987 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 297-297 
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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.1180020407
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    Product news (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 453-453 
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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.1180030214
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    Experimental design: A chemometric approach, S. N. Deming and S. L. Morgan; from the series: ‘Data Handling in Science and Technology’, 3, 1987, Elsevier, Amsterdam. 285 pages. Price: US$100.00. ISBN 0-444-42734-1 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 169-169 
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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.1180020208
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    Masthead (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988) 
    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.1180020301
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    Savitzky-Golay filtering in particle characterization (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 203-209 
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    ISSN: 0886-9383
    Keywords: Particle characterization ; Savitzky-Golay filtering ; Smoothing parameters ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Microstructure laboratory equipment can most easily be interfaced to computers of the PC generation, which offers the facility to extract more information from the measurements performed. A formulation of the Savitzky-Golay smoother with a newly developed calculation of the necessary weighting factors provides enhanced flexibility in the choice of the smoothing parameters.
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    PLS assessment of the performance of short-term tests for carcinogens (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 171-187 
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    ISSN: 0886-9383
    Keywords: PLS ; Multivariate analysis ; Carcinogenicity ; Carcinogenicity models ; Short-term tests for carcinogens ; Carcinogenesis screening ; QSAR ; Predictive toxicology ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares modelling in latent variables is applied to the analysis of short-term test genotoxicity data obtained by testing 42 chemicals, known carcinogens and non-carcinogens, in 35 different assay systems that are deemed to be potential indicators of carcinogencity. Results of a preliminary analysis of all data, and of a second analysis on a reduced data base, are presented. The latter analysis provided a model explaining 73% of variance, whereby no false negative or positive was predicted among 38 chemicals, in spite of qualitative predictions indicating five false positives and two false negatives. Only nine out of 35 assays appear to be relevant to the description of carcinogenicity/non-carcinogenicity of chemical substances.
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    PLS regression methods (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), S. 211-228 
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    ISSN: 0886-9383
    Keywords: Partial least squares ; Component regression ; Model building ; Covariance decomposition ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we develop the mathematical and statistical structure of PLS regression. We show the PLS regression algorithm and how it can be interpreted in model building. The basic mathematical principles that lie behind two block PLS are depicted. We also show the statistical aspects of the PLS method when it is used for model building. Finally we show the structure of the PLS decompositions of the data matrices involved.
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    Similarity and clustering in chemical information systems, P. Willet, Research Studies Press, 1988. No. of pages: 253. Price: £29.50. ISBN 0 86380 050 5 (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), 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.1180020307
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    Diary (1988)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 2 (1988), 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.1180020402
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  • 88
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    Electronic Resource
    Multicomponent determinations by a membrane-discriminated gas phase analyzer and successive regression in the fiduciary region (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 601-608 
    Details
    ISSN: 0886-9383
    Keywords: Gas phase flow injection analysis ; Membrane-differentiated analysis ; Multicomponent determinations ; Successive linear regression ; Successive regression in fiduciary region ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A membrane-discriminated gas phase analyzer is proposed for multicomponent determinations. Nitrogen gas flows countercurrent through outer and inner channels in a tube-in-tube arrangement. The only communication between the two channels occurs through a 500 μm aperture covered by a porous PTFE membrane. A mixture of organic compounds (up to four components) is injected into the inner channel by a heated backflushed injector and the sample components diffusing into the outer channel are monitored by a flame ionization detector (FID). A calibration set, consisting of pure components, binary, ternary and quaternary mixtures (a total of 64 samples), provides the known data base: temporal profiles of the FID output as a function of sample composition. Although the overall response behavior is not a linearly additive function of individual analyte concentrations, the use of successive inverse multiple linear regression (while continually altering the choice of the calibration samples considered for the forward regression, on the basis of the most recent values of the predicted unknown sample composition) is shown to yield analytical results for unknown samples that are in good agreement with their true values.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030408
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    Quantitative structure chromatographic retention relationships, R. Kaliszan; Chemical Analysis Vol. 93, Wiley Interscience. 303 pages. Price: £57.50. ISBN 0471-85983-4, (1988) (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 98-99 
    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.1180030111
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  • 90
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    Electronic Resource
    Program for processing of historical laboratory data based on fuzzy set theory as a tool for decision support (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 81-95 
    Details
    ISSN: 0886-9383
    Keywords: Fuzzy set theory ; Classification ; Data reduction ; Historical laboratory data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A computer program (FEA) is presented for processing historical laboratory data. It performs on a list of sample entries stored in a laboratory information management system. Using an algorithm which is based on fuzzy set theory, FEA classifies the entries into a limited number of clusters called sample types. The classification is fully user-defined. The program transforms the historical data into a representation which is more suitable for studying the performance of the laboratory or which can be used as preparation for a simulation project.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030109
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  • 91
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    Electronic Resource
    Diary (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), 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.1180030202
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  • 92
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    The performance of least squares and robust regression in the calibration of analytical methods under non-normal noise distributions (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 329-342 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Robust regression ; Iteratively reweighted least squares ; M-estimator ; Monte Carlo simulations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By means of Monte Carlo simulations a comparison has been made between ordinary least squares regression and robust regression. The robust regression procedure is based on the Huber estimate and is computed by means of the iteratively reweighted least squares algorithm. The performance of both procedures has been evaluated for estimation of the parameters of a calibration function and for determination of the concentration of unknown samples. The influence of the distributional characteristics skewness and kurtosis has been studied, and the number of measurements used for constructing the calibration curve has also been taken into account. Under certain conditions robust regression offers an advantage over least squares regression.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030203
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  • 93
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    Electronic Resource
    Principal components regression for routine multicomponent UV determinations: A validation protocol (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 343-357 
    Details
    ISSN: 0886-9383
    Keywords: Principal components regression ; Factorial design ; Hypothesis testing ; Assay validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A validation protocol for multicomponent spectroscopic assays based on principal components regression is described. Factorial design and hypothesis tests are used to establish the linearity and absence of interaction between components in the regression model. Testing considers multiple response variables simultaneously so that correlation between residuals is properly treated. Assay reproducibility and sensitivity to related substances are evaluated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030204
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  • 94
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    Electronic Resource
    Use of replication and signal-to-noise ratios in the identification and estimation of the composition of lubricant basestock mixtures using 13C nuclear magnetic resonance spectroscopy and projection into principal component/canonical variates space (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 359-374 
    Details
    ISSN: 0886-9383
    Keywords: Abstract factor analysis ; Target transformation factor analysis ; Signal-to-noise ratios ; Canonical variates analysis ; 13C NMR spectroscopy ; Mixture constituent identification and estimation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The theory of experimental error in analysis of mixture experiments by abstract factor analysis or target transformation factor analysis is considered. The theoretical implications of using signal-to-noise ratios (as weights) or canonical variates analysis to reduce the level of imbedded error in the factor model are examined. The approach is illustrated by application to 13C NMR spectra of lubricant basestock mixtures.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030205
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  • 95
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    Electronic Resource
    The design of calibration in near infra-red reflectance analysis by clustering (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 121-134 
    Details
    ISSN: 0886-9383
    Keywords: Multivariate calibration ; NIR ; Cluster analysis ; Experimental design ; Sample selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure for selecting samples to use in multivariate calibration, inspired by a paper by Zemroch, is proposed. The method developed is designed for multicollinear data and is based on cluster analysis. It selects among availabe spectra the samples to submit to chemical analysis and calibration. The method is tested on an example from NIR spectroscopy of biscuit dough pieces.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010207
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  • 96
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    Electronic Resource
    Partial least squares analysis with cross-validation for the two-class problem: A Monte Carlo study (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 185-196 
    Details
    ISSN: 0886-9383
    Keywords: Cross-validation ; Partial least squares ; Two-sample location ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for statistical analysis of two independent samples with respect to difference in location is investigated. The method uses the partial least squares projections to latent structures (PLS) with cross-validation. The relation to classical methods is discussed and a Monte Carlo study is performed to describe how the distribution of the test-statistic employed depends on the number of objects, the number of variables, the percentage variance explained by the first PLS-component and the percentage missing values. Polynomial approximations for the dependency of the 50 per cent and the 5 per cent levels of the test-statistic on these factors are given. The polynomial for the 50 per cent level is complicated, involving several first-, second- and third-degree terms, whereas the polynomial for the 5 per cent level is dependent only on the number of objects and the size of the first component. A separate Monte Carlo experiment indicates that a moderate difference in sample size does not affect the distribution of the test-statistic. The multi-sample location problem is also studied and the effect of increasing the number of samples on the test-statistic is shown in simulations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010306
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  • 97
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    Electronic Resource
    News from the Chemometrics Society (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 197-197 
    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.1180010307
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  • 98
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    Electronic Resource
    University of Bristol, Spring School in Chemometrics, 5-10 April 1987 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 197-198 
    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.1180010308
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  • 99
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    Electronic Resource
    Product news (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 198-198 
    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.1180010309
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  • 100
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    Electronic Resource
    CHEMEX '87  -  Expert Systems in Chemistry and the Chemical Industry, London, November 1987 (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 198-198 
    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.1180010310
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