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  • Analytical Chemistry and Spectroscopy  (2)
  • Chemical shift sum  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Comments on the NIPALS algorithm (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 97-100 
    Details
    ISSN: 0886-9383
    Keywords: Matrix decomposition ; NIPALS ; Principal component ; SIMCA ; PLS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Non-linear Iterative Partial Least Squares (NIPALS) algorithm is used in principal component analysis to decompose a data matrix into score vectors and eigenvectors (loading vectors) plus a residual matrix. NIPALS starts with some guessed starting vector. The principal components obtained by NIPALS depends on the starting vector; the first principal component could not always be computed. Wold has suggested a starting vector for NIPALS, but we have found that even if this starting vector is used, the first principal component cannot be obtained in all cases. The reason why such a situation occurs is explained by the power method. A simple modification of the original NIPALS procedure to avoid getting smaller eigenvalues is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180040111
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  • 2
    Electronic Resource
    Electronic Resource
    Computer-assisted studies of structure-property relationships using graph invariants (1991)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 29 (1991), S. 362-365 
    Details
    ISSN: 0749-1581
    Keywords: Chemical shift sum ; Path numbers ; Alkane ; 13C NMR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation between molecular path numbers and chemical shift sums found previously in smaller alkanes is extended to larger alkanes. Using data on alkanes with 2-31 carbon atoms a satisfactory regression equation (R = 0.999 and S = 7.5 is derived based on a single molecular descriptor. The simple combination of elementary path numbers, M = P0 + P1+P2 - P3, apparently adequately represents both the size of molecules and the molecular shape, i.e. variations in properties among isomers.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260290413
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