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  • 1
    Electronic Resource
    Electronic Resource
    Relationships between higher-order data array configurations and problem formulations in multivariate data analysis (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 33-48 
    Details
    ISSN: 0886-9383
    Keywords: Higher-order data arrays ; Dimensionality ; Data modelling ; Classification ; Discrimination ; Correlation ; Regression ; Systematics of data analysis ; Opportunities for future developments ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A scaffold for detailed understanding of the concept ‘dimensionality’ in data analysis is furnished by a systematic classification of higher-order data array configurations. Three major types of problem formulation in multivariate data analysis can be characterized for relevant data classes: 1data description (intra-class data structure modelling of inter-object and inter-variable relationships)2classification (inter-class discrimination)3correlation, regression (inter-variable relationships).The relationship between these three categories of data analytical problem formulation and the fundamental data array classification is exposed. These relations are augmented to include the general case of data arrays of order R, and R-way data analysis with the use of bilinear projections is presented. Based upon this, some possible directions for the future development of data analysis may be imagined.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030106
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Dedicated principal properties for peptide QSARs: Theory and applications (1990)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 4 (1990), S. 241-253 
    Details
    ISSN: 0886-9383
    Keywords: Peptide QSAR ; Dedicated principal properties ; Principal component analysis ; Partial least squares projections to latent structures ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Dedicated principal properties (DPPs) are presented. The DPP approach is an iterative process based on PLS wherein principal properties are calibrated on QSARs with improved predictive capabilities as a consequence. The DPP approach is illustrated by two examples. In the first example the z-scales developed for structural description in peptide QSARs are optimized according to the DPP approach. In the second example DDPs based on simulated pentapeptide-like sequences are calculated and evaluated.A comparison is made of the predictive power of peptide QSAR models based on structural description of the peptides with (a) 29 physico-chemical variables with (b) three principal properties (z-scales) and (c) three sets of DPPs. The results show that models based on all 29 variables give better predictions than models based on principal properties. Modelling based on DPPs improves the predictive power to the same level as models based on all 29 variables.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180040305
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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