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  • Analytical Chemistry and Spectroscopy  (2.202)
  • AERODYNAMICS
  • 1995-1999  (2.301)
  • 1940-1944  (8)
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  • 1
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 1-2 
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 2
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 3-20 
    ISSN: 0886-9383
    Schlagwort(e): Deconvolution algorithms ; Instrumental analysis ; Spectrometry ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Deconvolution algorithms for measurand reconstruction are considered. Their metrological and numerical properties are briefly characterized. Six algorithms most frequently used for instrumental applications are selected for closer analysis. Their comparative study is based on the use of spectrometric-type synthetic data, calorimetric-type synthetic data and spectrometric real-world data. Conclusions concerning computational complexity and accuracy of the compared algorithms as well as their metrological applicability are drawn.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 3
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 67-68 
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 4
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 5
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 6
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 125-135 
    ISSN: 0886-9383
    Schlagwort(e): Procrustean analysis ; FT-IR spectroscopy ; NIR spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Procrustean methods allow the fitting of a given matrix to another given matrix observed on the same objects. In the traditional approach orthogonal constraints are imposed upon the transformation matrix, whereas in the alternative approach Procrustean analysis may be performed without such constraints. The two methods (with and without constraints) were compared on data dealing with mid- and near-infrared spectra of oil. The aim was to reconstruct the mid-infrared spectral information using data from the near-infrared spectra. Unconstrained Procrustean analysis proved to be the more efficient for both the calibration and verification sets. Furthermore, the analysis of the transformation matrix between the two infrared ranges made it possible to indicate wavelengths and wave numbers corresponding to the same chemical groups.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 7
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 91-123 
    ISSN: 0886-9383
    Schlagwort(e): H-principle ; PCA ; PLS regression ; latent variable models ; quadratic models ; sensitivity analysis ; outlier tests ; prediction variances ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We present here an algorithmic approach to modelling data that includes principal component analysis (PCA) and partial least squares (PLS). In fact, the numerical algorithm presented can carry out PCA or PLS. The algorithm for linear analysis and extensions to non-linear analysis applies to both PCA and PLS. The algorithm allows for combination of PCA and PLS types of models and therefore extends modelling to new types of models that involve combination of regression models and ‘selection of variation’ models, which is the idea of PCA-type models. The fact that the algorithm carries out both PCA and PLS shows that PCA and PLS are based on the same theory. This theory is based on the H-principle of mathematical modelling. The algorithm allows tests for outliers, sensitivity analysis and tests of submodels. These aspects of the algorithm are treated in detail. We compute various measures of sizes, e.g. of components, of the covariance matrix, of its inverse, etc. that show how much the algorithm has selected at each step. The analysis is illustrated by data from practice.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 8
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 169-178 
    ISSN: 0886-9383
    Schlagwort(e): minimum volume ellipsoid (MVE) estimators ; robust distance method ; pattern recognition ; Hotelling's T2 statistics ; near-infrared spectra ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for pattern recognition analysis of near-infrared spectra has been developed using robust distances determined by minimum volume ellipsoid (MVE) estimators of multivariate location and scatter. Classical methods such as the Mahalanobis distance method often fail in the presence of a moderate number of outliers in a training data set, while robust distance methods can tolerate a considerably larger proportion of outliers in a training data set Outliers can be detected by their relatively large robust distances and can be excluded from a training set without a priori knowledge of the nature of the data set. In this paper the properties of a robust distance method are examined using near-infrared spectra of sulfamethoxazole and mixtures with its major degradation products, sulfanilic acid and sulfanilamide. The robust distance method successfully detected unacceptable samples (71.4%-89.3% (α = 0.05) or 78.6%-92.9% (α = 0.10)) even when they were inadvertently included in the training data set.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 9
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 226-228 
    ISSN: 0886-9383
    Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 10
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 197-209 
    ISSN: 0886-9383
    Schlagwort(e): proficiency test ; true value ; homogeneity robust statistic ; standard ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Profficiency tests raise two types of problems: (i) the homogeneity of a sample must be carefully checked before using it as a reference material; (ii) it is necessary to define a conventional reference value (RV) in order to rank participants. Since these topics are poorly addressed in the literature, a reference material was specially prepared in order to propose a procedure for verifying homogeneity and to establish whether the algorithms classically used to compute the conventional true value have an influence on the conclusion of the test.The homogeneity of the sample was not perfect and univariate and multivariate techniques were used to demonstrate some analytes can be suspected as heterogeneous. However, this was considered adequate for introducing the sample in a large proficiency test organized between four laboratory associations which regularly perform such tests. Altogether more than 3000 measurements were collected and eight algorithms were applied to compute the RV on 14 analytes. Thus is was possible to demonstrate that some of these algorithms are better adapted than others. It is also obvious that some analytes are better suited to proficiency testing.It can be concluded from this work that some effort towards standardization would be profitable to check homogeneity or to compute the RV, especially since the economic weight of proficiency testing is becoming even more important with the development of certification accreditation.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
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