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  • Analytical Chemistry and Spectroscopy  (1.518)
  • 2000-2004
  • 1990-1994  (1.518)
  • 1955-1959
  • 1993  (1.518)
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Schlagwörter
Verlag/Herausgeber
Erscheinungszeitraum
  • 2000-2004
  • 1990-1994  (1.518)
  • 1955-1959
Jahr
  • 1
    Digitale Medien
    Digitale Medien
    Data fitting in the chemical sciences, Peter Gans, Wiley, Chichester, 1992, ISBN 0471934127, 258 pp., £29.95 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 75-76 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070106
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  • 2
    Digitale Medien
    Digitale Medien
    Chemical structure systems, Computational Techniques for Representation, Searching and Processing of Structural Information, ed. by Janet E. Ash, Wendy A. Warr and Peter Willett, Ellis Horwood, Chichester, 1991, ISBN 0-13-12669-3, 351 pp., £39.50 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 223-224 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070308
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  • 3
    Digitale Medien
    Digitale Medien
    Application of orthogonal expansion to mapping and modelling (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 243-253 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Orthogonal expansion ; Mapping ; Modelling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper we discuss the orthogonal expansion of data matrices and its application to mapping and modelling. Two new methods, modified optimal discriminant plane (MODP) for mapping and order Gram-Schmidt orthogonalization (OGSO) for modelling, are proposed and examples are given.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070403
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  • 4
    Digitale Medien
    Digitale Medien
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070501
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  • 5
    Digitale Medien
    Digitale Medien
    Assessment of the effective rank of a (co)variance matrix: A non-parametric goodness-of-fit test (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 381-392 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Factor analysis ; Kolmogorov-Smirnov test ; Non-parametric tests in factor analysis ; Non-parametric test for principal components ; Principal component analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Each eigenvector of the dispersion matrix [X]T [X] was shown to be a partial predictor of the original data matrix [X], the sum of the predictions from the individual principal components being equal to the expectance of [X]. By comparing the distributions of the members of two neighbouring predicted matrices, [X̃]1…i and [X̃]1…i+1 (i.e. the sums of the first i and i + 1 individual predictions respectively), it was shown that they should be indistinguishable provided that i is equal to or greater than the effective rank of [X], and significantly different otherwise. This was confirmed by analysing the visible absorption spectra of methyl orange and methyl red solutions as well as the Raman spectra of Na2SO4 and MgSO4 solutions. On the grounds of these findings, a non-parametric goodness-of-fit test for assessing the effective rank of [X] was proposed which proved to be comparatively conservative and more robust than most currently used tests.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070505
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  • 6
    Digitale Medien
    Digitale Medien
    Constrained background bilinearization with a generalized simulated annealing algorithm (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 369-379 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Simulated annealing ; Constrained background bilinearization ; Calibration ; Two-way bilinear data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Generalized simulated annealing (GSA) is an optimization technique for locating the global optimum. In this paper GSA was used as the optimization procedure in the constrained background bilinearization (CBBL) of two-way bilinear data in order to reduce the possibility of sinking into local optima. The behaviour of the algorithm and its comparison with the modified Powell algorithm were studied by simulations and real fluorescence excitation-emission data for organic dye mixtures.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070504
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  • 7
    Digitale Medien
    Digitale Medien
    Comments on the residual bilinearization method (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 439-445 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Calibration ; Rank annihilation ; Residual bilinearization ; Three-way ; Trilinear ; Net analyte rank ; Second-order ; Generalized rank annihilation method (GRAM) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Through theoretical analysis and computer simulation, this short communication comments on the residual bilinearization (RBL) method and compares it with non-bilinear rank annihilation (NBRA) for the treatment of second-order calibration with non-bilinear data. It is found that these two methods are mathematically equivalent but have different noise propagation properties. The second-order advantage, namely quantitation in the presence of unknown interferences, can be carried over to non-bilinear data only if there exists a net analyte rank (NAR) for the analyte of interest.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070508
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  • 8
    Digitale Medien
    Digitale Medien
    Standard errors in the eigenvalues of a cross-product matrix: Theory and applications (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 495-526 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Standard errors ; Eigenvalues ; PCA ; MLR ; GRAM ; Rank estimation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: New expressions are derived for the standard errors in the eigenvalues of a cross-product matrix by the method of error propagation. Cross-product matrices frequently arise in multivariate data analysis, especially in principal component analysis (PCA). The derived standard errors account for the variability in the data as a result of measurement noise and are therefore essentially different from the standard errors developed in multivariate statistics. Those standard errors were derived in order to account for the finite number of observations on a fixed number of variables, the so-called sampling error. They can be used for making inferences about the population eigenvalues. Making inferences about the population eigenvalues is often not the purposes of PCA in physical sciences. This is particularly true if the measurements are performed on an analytical instrument that produces two-dimensional arrays for one chemical sample: the rows and columns of such a data matrix cannot be identified with observations on variables at all. However, PCA can still be used as a general data reduction technique, but now the effect of measurement noise on the standard errors in the eigenvalues has to be considered. The consequences for significance testing of the eigenvalues as well as the usefulness for error estimates for scores and loadings of PCA, multiple linear regression (MLR) and the generalized rank annihilation method (GRAM) are discussed. The adequacy of the derived expressions is tested by Monte Carlo simulations.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070605
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  • 9
    Digitale Medien
    Digitale Medien
    Software Review (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 559-566 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070609
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  • 10
    Digitale Medien
    Digitale Medien
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cem.1180070101
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