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  • 1
    Electronic Resource
    Electronic Resource
    Multi-inductive component analysis — A powerful tool in pattern recognition (1986)
    Springer
    Microchimica acta 89 (1986), S. 153-161 
    Details
    ISSN: 1436-5073
    Keywords: multi-inductive component analysis ; pattern recognition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new technique for graphical representation is given as an alternative for PCA. Main advantages are the inherent feature selection, a better understanding of the result of the transformation and its simplicity. A brief explanation of the theory is given, as well as two practical applications: a description of polluted waters in the province of Utrecht and a study of the relations between several clinical variables of patients with hyperlipoproteinemia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01207314
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010108
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    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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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    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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  • 5
    Electronic Resource
    Electronic Resource
    Expert system for the characterization of laboratory sample input signals: AUTOCORR (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 511-527 
    Details
    ISSN: 0886-9383
    Keywords: Expert system ; Time series analysis ; Autocorrelation ; Laboratory input signals ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An expert system is presented for automated time series analysis of laboratory sample input signals. The system, AUTOCORR, builds a model of the time series by identifying the processes that are present. These are an uncorrelated random process and, underlying this, possibly one or more of the following: a first-order autoregressive process, a trend and a periodic process. AUTOCORR has a knowledge base of 44 rules and 41 facts for this purpose. The employed shell, INFER, allows the use of algorithmic procedures. Elaborate tests with simulated signals show that AUTOCORR has a very low false positive score and is successful in describing time series for laboratory simulation models.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030308
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  • 6
    Electronic Resource
    Electronic Resource
    Expert systems for chemical analysis (ESPRIT Project 1570) (1988)
    Springer
    Chromatographia 26 (1988), S. 237-243 
    Details
    ISSN: 1612-1112
    Keywords: High-performance liquid chromatography ; Expert systems ; System selection and optimisation ; Application to pharmaceutical analysis ; Selectivity optimisation ; Method validation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary This paper gives an overview of the structure and processes going on in the project Expert Systems for Chemical Analysis (ESCA), an international project within the ESPRIT research programme of the European Community. The application area, HPLC method development, is explained and broken down into four domains. The methods used for representing knowledge in the project are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02268159
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Optimal selection of wavelengths in spectrophotometric multi component analysis using recursive least squares (1985)
    Springer
    Fresenius' Zeitschrift für analytische Chemie 320 (1985), S. 531-540 
    Details
    ISSN: 1618-2650
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Summary The application of the recursive least squares method is demonstrated in analytical practice e.g. multicomponent analysis. It is shown that the information theory can be applied successfully for the proper selection of wavelengths in Spectrophotometric analysis. The process of taking measurements on the sample may be terminated, when a preset precision of the results is obtained. The measurements may be evaluated on-line in order to test a correct model performance. Some examples on the optimization theory introduced here are given.
    Notes: Zusammenfassung Die Anwendung der Rekursionsmethode kleinster Quadrate in der analytischen Praxis wird anhand der Multikomponentenanalyse demonstriert. Es wird gezeigt, daß die Informationstheorie mit Erfolg bei der Auswahl geeigneter Wellenlängen in der Spektralphotometrie angewendet werden kann. Der Meßvorgang kann beendet werden, wenn eine vorgegebene Genauigkeit der Ergebnisse erreicht worden ist. Die Messungen können on-line ausgewertet werden. Einige Beispiele für die Optimierungstheorie werden gegeben.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00468943
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Evaluation of a simplex optimization method: Reflecting more than one vertex per cycle (1986)
    Springer
    Fresenius' Zeitschrift für analytische Chemie 324 (1986), S. 58-59 
    Details
    ISSN: 1618-2650
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00469635
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    Paper (German National Licenses)
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