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  • 1990-1994  (2,104)
  • 1992  (2,104)
  • Analytical Chemistry and Spectroscopy  (1,522)
  • Computational Chemistry and Molecular Modeling  (582)
  • Nuclear reactions
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Material
Years
  • 1990-1994  (2,104)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060101
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  • 2
    Electronic Resource
    Electronic Resource
    Mathematical model for the optimization of the reaction between 2,3-bis(m-tolyl)quinolizinium bromide and piperidine using a factorial design (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 1-10 
    Details
    ISSN: 0886-9383
    Keywords: Derivatization reaction ; Factorial design ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A number of nucleophiles have been successfully identified and quantified using the Kröhnke reaction with 2,3-diphenyl derivatives of quinolizinium salts. Optimization of the reaction conditions by means of a mathematical model involving analysis of the response surface has led to a better understanding of the factors exerting an influence on the above reaction.The parameters chosen were temperature, reaction time, base concentration, water concentration and nucleophile concentration. The reaction was developed in polar aprotic solvents (acetone, acetonitrile). To facilitate the nucleophilic attack, the presence of an organic base (triethylamine) was necessary, although concentrations in excess of 0·15M did not alter the development of the reaction. Since pharmaceutical solutions are often aqueous, the influence of water on the reaction was studied. Low water volumes have no significant influence on the opening of the quinolizinium ring by the nucleophilic reagent. However, when the water proportion exceeded that of the organic solvent, the fluorescence intensity was lower than expected. Development of the fluorescent reaction product was first detected 5 min after the reaction started. The fluorescence intensity reached its optimum value after 138 min.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060102
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  • 3
    Electronic Resource
    Electronic Resource
    Announcements (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060203
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  • 4
    Electronic Resource
    Electronic Resource
    A new receptor model: A direct trilinear decomposition followed by a matrix reconstruction (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 65-83 
    Details
    ISSN: 0886-9383
    Keywords: Trilinear decomposition ; Receptor modeling ; Source identification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In many cases, monitoring data for ambient airborne particles can be organized in the form of a three-way data table with one way for chemical species, one for sampling periods and one for sites. A direct trilinear decomposition followed by a matrix reconstruction (DTDMR) is developed to analyze such a data table as a whole. The three-way data set is composed into three two-way matrices by a direct trilinear decomposition (DTD). The column vectors of each of the matrices are called ‘source profiles’, ‘emission patterns’ and ‘site coefficients’ respectively. Particulate sources are identified by examining both their source profiles and emission patterns. After the sources have been identified, emission patterns and site coefficients are used to produce a three-way matrix that gives estimates of mass contributions of sources to the samples collected at every site in every period. By simulation study, not only has the method been verified, but a good indicator has been found that shows the number of factors (i.e. sources) in the system. Unlike other receptor models, DTDMR does not require source profile data and does not involve trial-and-error procedures. Since DTDMR identifies sources based on variations in two dimensions, it has a higher potential to distinguish two sources that have similar chemical compositions. The DTDMR model has provided excellent results with simulated data and has been applied in a real world three-way data set.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060205
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  • 5
    Electronic Resource
    Electronic Resource
    Multiple-correspondence analysis optical microscopy for determination of starch granules (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 163-175 
    Details
    ISSN: 0886-9383
    Keywords: Multiple-correspondence analysis ; Starch granule description ; Image analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Raw starch is composed botanically of characteristic granules of various sizes and shapes, so that each kind of starch may be characterized by the population of its granules. In the present study ten commercial starch species were studied: wheat, rice, manioc, potato, arrowroot, amylomaize, normal maize, waxy maize and two different banana species. Six variables measuring the size and shape of granules were obtained by image analysis. The objective was to find a method to describe and compare the granule populations of the ten species. For such a study, multiple-correspondence analysis (MCA) was applied. MCA makes it possible to draw similarity maps of categories and objects. For each starch species the frequency distributions (histograms) of the six variables were assessed and each granule was characterized by its species and the classes of histograms to which it belonged. MCA was applied to the granule table and a description of the histogram classes and the granules was obtained. From the variables description a general typology of the granules was deduced. The similarity maps showed considerable scatter of the granules for all species except rice. A particular species could therefore not be identified by a single granule, but the granule distribution seemed to be characteristic. MCA was an appropriate method to analyse these data because it points out non-linear relationships between quantitative and qualitative variables.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060307
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  • 6
    Electronic Resource
    Electronic Resource
    Estimation of prediction error for samples within the calibration range (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 177-188 
    Details
    ISSN: 0886-9383
    Keywords: PLS ; Prediction error ; Background constituents ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modification of a technique proposed by Lorber and Kowalski for the estimation of prediction errors is presented. The method is applied to five data sets. The results show that for some data sets the estimated prediction errors are close to the actual prediction errors for samples within the calibration range, while samples outside the calibration range must be background corrected before quantification of the prediction error.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060403
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  • 7
    Electronic Resource
    Electronic Resource
    MARS: A tutorial (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 199-216 
    Details
    ISSN: 0886-9383
    Keywords: MARS ; Splines ; Multivariate calibration ; Non-linear ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This tutorial paper presents a simplified view of one of the more recently published multivariate calibration methods particularly suited to dealing with non-linear data sets. The method is referred to as MARS and stands for multivariate adaptive regression splines. Simple examples are provided to explain the workings of the method.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060405
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  • 8
    Electronic Resource
    Electronic Resource
    Data analysis with minimal assumptions (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 247-255 
    Details
    ISSN: 0886-9383
    Keywords: Analysis of variance ; Assumptions ; Graphics ; Models ; Validation of model ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The computer has made it possible to scrutinize data rapidly by means of graphics. This should be done prior to the application of any model to the data, since the model must be validated before using it as a means of analyzing the data. The procedure is illustrated in terms of two examples of real experimental data.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060504
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  • 9
    Electronic Resource
    Electronic Resource
    Design and optimization in organic synthesis, Rolf Carlson, Elsevier, Amsterdam ISBN 0-444-89201-X, No. of pages: 552, price: 330 f1 (1992) (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 284-285 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060508
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  • 10
    Electronic Resource
    Electronic Resource
    Quadratic PLS regression (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 307-334 
    Details
    ISSN: 0886-9383
    Keywords: Non-linear PLS ; Quadratic regression ; Non-linear models ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We treat here an extension of linear PLS regression to include regression on quadratic PLS components. The quadratic regression can be viewed as a natural extention of linear PLS regression to quadratic PLS according to the H-principle of mathematical modelling. The numerical implementation is treated in detail. It is shown that this approach can be used for models with large numbers of variables. Some modelling strategies are discussed depending on the purpose of the modelling. Applications of this approach are treated.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060603
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  • 11
    Electronic Resource
    Electronic Resource
    Software Review (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 357-357 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060606
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  • 12
    Electronic Resource
    Electronic Resource
    Chemometrics: Applications of mathematics and statistics to laboratory systems, R. G. Brereton, Ellis Horwood, Chichester, ISBN-0-13-131350-9, 307 pp., £54.50, (1990) (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 228-228 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060408
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  • 13
    Electronic Resource
    Electronic Resource
    Diary (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060502
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  • 14
    Electronic Resource
    Electronic Resource
    On the integration of kinetic models using a high-order taylor series method (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 231-246 
    Details
    ISSN: 0886-9383
    Keywords: Integration methods ; Taylor series method ; Optimization methods ; Kinetic mechanisms ; Kinetic determinations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general equation to derive kinetic models up to any order is given. This equation greatly facilitates the application of the Taylor series method to the integration of kinetic models up to very high orders. When dealing with non-stiff models, computing time is always reduced by increasing the integration order, at least up to the 20th order. When the model is stiff, the integration order should be optimized; however, a twelfth order is recommended to integrate weakly stiff models. The use of an algorithm which permits the immediate calculation of the integration step size required to maintain a given accuracy leads to further reductions in computing time. When implemented as recommended here, a high-order Taylor series method is more rapid and accurate than Runge-Kutta and predictor-corrector methods and can be advantageously used in combination with optimization methods to perform mechanism studies and in multicomponent kinetic determinations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060503
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  • 15
    Electronic Resource
    Electronic Resource
    Three-dimensional chemical structure handling, Peter Willett, Research Studies Press, Taunton, Somerset, UK, 1991, ISBN 00 86380 121 8 (Wiley Inc. 0 471 93108 X), 241 pp (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 283-284 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060507
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  • 16
    Electronic Resource
    Electronic Resource
    A review of three-dimensional chemical structure retrieval systems (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 289-305 
    Details
    ISSN: 0886-9383
    Keywords: Chemical structure database ; Conformational searching ; Similarity searching ; Substructure searching ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper presents a review of the rapid developments that have taken place over the last few years for the searching of databases of three-dimensional (3D) molecules. The geometric arrangement of the atoms in a 3D molecule is described by an interatomic distance matrix. This is a form of labelled graph that can thus be searched using the subgraph-isomorphism algorithms that are widely used for searching databases of two-dimensional (2D) molecules. Several in-house and commercial systems have been developed for 3D database searching that are based on such techniques. These systems are reviewed and their effectiveness demonstrated by examples of their use in the discovery of novel, biologically active molecules. Current systems represent a molecule by one or a small number of low-energy conformations and there is hence much interest in the development of representational techniques and searching algorithms that account for the full set of geometric arrangements that can be adopted by a flexible molecule.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060602
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  • 17
    Electronic Resource
    Electronic Resource
    Window factor analysis: Theoretical derivation and application to flow injection analysis data (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 29-40 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Window factor analysis ; Multicomponent analysis ; Flow injection analysis ; Self-modeling curve resolution ; Bismuth chloride complexes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Window factor analysis (WFA) is a self-modeling method for extracting the concentration profiles of individual components from evolutionary processes such as flow injection, chromatography, titrations and reaction kinetics. The method takes advantage of the fact that each component lies in a specific region along the evolutionary axis, called the window. Theoretical equations are derived. The method is used to extract the concentration profiles and spectra of seven bismuth species from data obtained by Gemperline and Hamilton, who injected bismuth perchlorate into a flowing stream of hydrochloric acid.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060104
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  • 18
    Electronic Resource
    Electronic Resource
    The relationship of closure, mean centering and matrix rank interpretation (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 57-62 
    Details
    ISSN: 0886-9383
    Keywords: Closure ; Baseline ; Mean centering ; Rank ; Exploratory data analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper describes an investigation into the relationship of closure, a baseline offset and mean centering to the interpretation of matrix rank. The equivalence of a certain type of closure to a constant baseline (i.e. a simple numerical offset which may vary between response channels but is constant over all samples) is demonstrated. A systematic approach to the interpretation of the rank of a matrix is given.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060106
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  • 19
    Electronic Resource
    Electronic Resource
    Ranking principal components to reflect group structure (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 97-102 
    Details
    ISSN: 0886-9383
    Keywords: Between-group variances ; Canonical variate criterion ; Eigenvalues ; Eigenvectors ; Orthogonal projection ; Within-group variance ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Canonical variate analysis is the appropriate descriptive technique for multivariate data which have an a priori group structure, but problems arise with this technique when there are more variables than within-group degrees of freedom because of singularity of matrices. In such cases it is shown through illustrative examples that principal component analysis is a viable substitute provided that the principal components are ranked according to the canonical variate criterion (ratio- of between- to within-group variances) rather than the usual criterion of total variance. This ranking can also be used to select components for subsequent discriminant analysis.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060207
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  • 20
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060301
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  • 21
    Electronic Resource
    Electronic Resource
    Classification of mass spectra (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 119-133 
    Details
    ISSN: 0886-9383
    Keywords: Mass spectra ; Classification ; Structure description ; Fragmentation ; Ion series ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to investigate correlations between the functionality of compounds and the classification of their mass spectra, low-resolution spectra of monofunctional compounds have been classified by four supervised classification methods. The new classes are characterized by structural features and the correlation between functionality and classification is explained by fragmentation rules. Systematic misclassifications show that low-resolution mass spectra alone are not suitable for reliable identification of functionality.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060304
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  • 22
    Electronic Resource
    Electronic Resource
    The chemometrics group, University of Bergen, Norway (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 113-116 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060209
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  • 23
    Electronic Resource
    Electronic Resource
    In memoriam: Herman Wold, pioneer of PLS (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 117-118 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060303
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  • 24
    Electronic Resource
    Electronic Resource
    Wavelength selection in multicomponent near-infrared calibration (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 151-161 
    Details
    ISSN: 0886-9383
    Keywords: NIR spectroscopy ; Wavelength selection ; Interaction effects ; Multicomponent mixtures ; Partial least squares ; Generalized least squares ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modern scanning (near-)infrared reflectance/absorption (NIR) spectroscopes measure the absorptions or reflectances at a sequence of around 1000 wavelengths. Training data may consist of 10-100 carefully designed sample mixtures for which the true composition of the mixture is either known by formulation or accurately determined by wet chemistry. In future one wishes to predict the true composition from the spectrum. In this paper we compare a simple wavelength selection approach with methods which retain all the wavelengths. It offers a powerful yet simple technique for choosing those wavelengths that are specific to each pure component as against the other components (including the medium) for the varying compositions. In the presence of a defined range of ingredients in thus chooses wavelengths which are highly selective for each particular component. It has the added advantage of selecting wavelengths which are little effected by interaction effects and consequent non-linearities.The calibration data used consist of 125 observations of three sugars, each varying at five levels in a full 53 design. The validation set consists of 21 further samples specially selected to have compositions outside the range of the training sample. The selection methods perform much better on this prediction set than methods which retain all the wavelengths, 700 in this case. The leave-one-out cross-validation internal to the calibration data would point to the opposite finding and suggests that such crossvalidations may be overly flattering to techniques such as partial least squares and may encourage overfitting. After selection, simple straightforward least squares methods may be used, eschewing the need for ‘shrinkage’ methods such as partial least squares or ridge regression.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060306
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  • 25
    Electronic Resource
    Electronic Resource
    Which principal components to utilize for principal component regression (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 217-225 
    Details
    ISSN: 0886-9383
    Keywords: Principal component regression ; Calibration ; Optimality ; Principal component selection ; Quantitative structure-activity relationship ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal components (PCs) for principal component regression (PCR) have historically been selected from the top down for a reliable predictive model. That is, the PCs are arranged in a list starting with the most informative (PC associated with the largest singular value) and proceeding to the least informative (PC associated with the smallest singular value). PCs are then chosen starting at the top of this list. This paper discusses an alternative procedure of treating PC selection as an optimization problem. Specifically, without any regard to the ordering, the optimal subset of PCs for an acceptable predictive model is desired. Five data sets are analyzed using the conventional and alternative approaches. Two data sets are spectroscopic in nature, two data sets deal with quantitative structure-activity relationships (QSARs) and one data set is concerned with modeling. All five data sets confirm that selection of a subset without consideration to order secures the best results with PCR. One data set is also compared using partial least squares 1.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060406
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  • 26
    Electronic Resource
    Electronic Resource
    Software news (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 229-229 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060409
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  • 27
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060501
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  • 28
    Electronic Resource
    Electronic Resource
    Genetic algorithms as a strategy for feature selection (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 267-281 
    Details
    ISSN: 0886-9383
    Keywords: Genetic algorithms ; Feature selection ; Multivariate analysis ; Optimization methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Genetic algorithms have been created as an optimization strategy to be used especially when complex response surfaces do not allow the use of better-known methods (simplex, experimental design techniques, etc.). This paper shows that these algorithms, conveniently modified, can also be a valuable tool in solving the feature selection problem. The subsets of variables selected by genetic algorithms are generally more efficient than those obtained by classical methods of feature selection, since they can produce a better result by using a lower number of features.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060506
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    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060601
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  • 30
    Electronic Resource
    Electronic Resource
    Predictive ability of regression models. Part II: Selection of the best predictive PLS model (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 347-356 
    Details
    ISSN: 0886-9383
    Keywords: GOLPE ; PLS ; Regression ; SDEP ; Variable selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure called GOLPE is suggested in order to detect those variables which increase the predictivity of PLS models. The procedure is based on evaluating the predictive power of a number of PLS models built by different combinations of variables selected according to a factorial design strategy. Examples are given of the efficiency of this variable selection procedure, which shows how these predictive PLS models are better than those obtained by all variables and better than the corresponding ordinary regression models.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060605
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  • 31
    Electronic Resource
    Electronic Resource
    Simple validatory tools for judging the predictive performance of parafac and three-way PLS (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 11-28 
    Details
    ISSN: 0886-9383
    Keywords: Three-way PLS ; PARAFAC ; Unfolding ; Validatory tools ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The methods PARAFAC and three-way PLS are compared with respect to their ability to predict reversed-phase retention values. Special attention is paid to simple validatory tools, the meaning and use of which are explained.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060103
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  • 32
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    Electronic Resource
    Principal variations in the chemical composition of peat: Predictive peat scales based on multivariate strategies (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 41-56 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The principal properties, here called the ρ-scales, of peat have been calculated on the basis of chemical analysis. The scales were derived from quantitative contents of carbohydrates, Klason lignin, amino acids, amino sugars and conventional chemical peat measurements. The variation in the chemical parameters was compressed using principal component analysis (PCA). Partial least squares (PLS) regression was used for prediction of botanical, microbial, physical and dewatering data. A rapid estimation of the scales has been made from near-infrared (NIR) spectroscopy and offers, indirectly, rapidly obtainable, chemically interpretable, biological information. A reduced scale based on carbohydrate data was also tested. The ρ-scales offer an interface between different areas of peat research. Strategies are outlined for the selection of a subset of chemical measurements among the variables used for characterization. A multivariate strategy based on these ideas is discussed.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060105
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  • 33
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060201
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  • 34
    Electronic Resource
    Electronic Resource
    Diary (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060202
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  • 35
    Electronic Resource
    Electronic Resource
    Editorial (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 63-64 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060204
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  • 36
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    Electronic Resource
    Computer-generated multicomponent calibration designs for optimal analysis sample predictions (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 85-96 
    Details
    ISSN: 0886-9383
    Keywords: Optimization ; Calibration ; Simulated annealing ; Experimental design ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper utilizes variable step size generalized simulated annealing (VSGSA) to design multicomponent calibration samples for spectroscopic data. VSGSA is an optimization procedure which is capable of converging to exact positions of global optima located on multidimensional continuous functions. On the basis of analysis sample response vectors, optimally designed calibration concentration matrices are obtained assuming knowledge of components present. The complexity of response surfaces established by the optimization criteria is described.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060206
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  • 37
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    The effect of mean centering on prediction in multivariate calibration (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 103-111 
    Details
    ISSN: 0886-9383
    Keywords: Mean centering ; Preprocessing ; Multivariate calibration ; Error propagation ; Principal component regression (PCR) ; Partial least squares (PLS) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Traditionally, one form of preprocessing in multivariate calibration methods such as principal component regression and partial least squares is mean centering the independent variables (responses) and the dependent variables (concentrations). However, upon examination of the statistical issue of error propagation in multivariate calibration, it was found that mean centering is not advised for some data structures. In this paper it is shown that for response data which (i) vary linearly with concentration, (ii) have no baseline (when there is a component with a non-zero response that does not change in concentration) and (iii) have no closure in the concentrations (for each sample the concentrations of all components add to a constant, e.g. 100%) it is better not to mean center the calibration data. That is, the prediction errors as evaluated by a root mean square error statistic will be smaller for a model made with the raw data than a model made with mean-centered data. With simulated data relative improvements ranging from 1% to 13% were observed depending on the amount of error in the calibration concentrations and responses.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060208
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  • 38
    Electronic Resource
    Electronic Resource
    Diary (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060302
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  • 39
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    Electronic Resource
    Multivariate analysis of 2D surfaces: Folding and interpretation (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 135-150 
    Details
    ISSN: 0886-9383
    Keywords: 2D surface ; Multivariate analysis ; Non-congruent ; Unfolding ; Folding ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of latent variable projection for analysis of non-congruent 2D surfaces is presented. We give a formal description of the folding/unfolding process. A simulated 2D oscillator evolving in time is studied in detail to illustrate interpretation aspects of the method.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060305
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  • 40
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060401
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  • 41
    Electronic Resource
    Electronic Resource
    Diary (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060402
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  • 42
    Electronic Resource
    Electronic Resource
    A robust PLS procedure (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 189-198 
    Details
    ISSN: 0886-9383
    Keywords: Robust regression ; Partial least squares ; QSAR ; Perturbation study ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A robust partial least squares (PLS) regression algorithm is developed. This is achieved by substitution of the univariate regression steps in the iterative PLS2 algorithm by a robust alternative. The angle between loading vectors from both perturbed and unperturbed solutions is used as a measure of robustness. By means of a perturbation study on a structure-activity data set, it is demonstrated that the stability of the robust method is superior to standard PLS.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060404
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  • 43
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    Electronic Resource
    Sequential simplex optimization, Fredrick H. Walters, Lloyd R. Parker Jr., Stephen L. Morgan and Stanley N. Deming, CRC Press, Boca Raton, FL, 1991, 325 pages, ISBN-8493-5894-9, $49.95 (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 227-227 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060407
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  • 44
    Electronic Resource
    Electronic Resource
    Weighted analysis of principal components: Two approximations to statistical weightsPart of the Master of Science Thesis by D.P. (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 257-266 
    Details
    ISSN: 0886-9383
    Keywords: Principal factor analysis ; Factor analysis ; Eigenvalue analysis ; Multivariate analysis ; Weighted factor analysis ; Procrustean analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two approximate methods for weighted principal components analysis (WPCA) were devised and tested in numerical experiments using either empirical variances (obtained from replicated data) or assumed variances (derived from unreplicated data). In the first (‘spherical’) approximation each data vector was assigned a weight proportional to the geometrical mean of its variances in all dimensions. The arithmetical mean of variances was used instead in the other approximation. Both the numerical experiments with artificial data containing random errors of various kinds (constant, proportional, constant plus proportional, Poisson) and the analysis of two sets of Raman spectra clearly indicated the necessity of introducing statistical weights. The spherical approximation was found to be slightly better than the arithmetical one. The application of statistical weighting was found to improve the performance of PCA in estimation problems.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060505
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  • 45
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    Electronic Resource
    Artificial intelligence in chemistry: Structure elucidation and simulation of organic reactions, Zdzislaw Hippe, Elsevier Science Publishers, Amsterdam, 1991, ISBN 0-444-98746-0 (Vol. 73), 278 pp., Price 240 f1 (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 286-287 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060509
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  • 46
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    Electronic Resource
    Predictive ability of regression models. Part I: Standard deviation of prediction errors (SDEP)Presented in part at the Euchem Conference held in Trieste, 1988, and at the Symposium on Chemometrics held in Holmsund, 1989. (1992)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 6 (1992), S. 335-346 
    Details
    ISSN: 0886-9383
    Keywords: Predictive ability ; Regression ; PLS ; SDEP ; Cross-validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The standard deviation of prediction errors (SDEP) is used to evaluate and compare the predictive ability of some regression models, namely MLR, ACE and linear and non-linear PLS, the last being the best one. The parameter is determined by a cross-validation approach as an average of several runs obtained on forming groups in a random way. The variation in SDEP with the number of latent variables in PLS is also discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180060604
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  • 47
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    Electronic Resource
    Chemiluminescence detection in capillary electrophoresis (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 133-135 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrophoresis ; Chemiluminescence ; Luminol ; Photon counting ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150218
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  • 48
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    Electronic Resource
    Optimization of an electrolytic conductivity detector for determination of toxic nitrogen-containing food contaminants separated by open tubular column gas chromatography (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 124-127 
    Details
    ISSN: 0935-6304
    Keywords: Electrolytic conductivity detection ; Nitrogen-mode optimization ; Open tubular columns ; Food contaminants ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The combination of open tubular column gas chromatography with electrolytic conductivity detection has been evaluated for the determination of nitrogen-containing pesticide residues in food extracts. Optimization of the column position at the column-detector interface was crucial to the successful operation of the detector. The signal-to-noise ratio and response stability of the detector are greatly influenced by the composition of the electrolyte solvent. Large volume splitless injections using retention gaps and optimized detector operating conditions enabled pesticide residues in food extracts to be determined at sub parts-per-million levels. Although the electrolytic conductivity detector is less sensitive than the thermionic ionization detector, its greater nitrogen selectivity can he crucial to the determination of nitrogen-containing contaminants in food extracts, particularly in complex mixtures where phosphorus-containing contaminants or matrix compounds are also present.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150213
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  • 49
    Electronic Resource
    Electronic Resource
    Analysis of carbohydrates by HPLC with post-column derivatization (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 24-29 
    Details
    ISSN: 0935-6304
    Keywords: Carbohydrate analysis ; Oligosaccharides ; Post-column derivatization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Post-column derivatization of oligosaccharides after HPLC separation with a variety of systems has been achieved either by reaction with thymol in concentrated sulfuric acid or after hydrolysis of saccharides with hydrochloric acid and derivatization of the resulting monosaccharides with p-aminobenzoic acid hydrazide. With both reactions the detection of reducing and non-reducing sugars is possible even at trace levels. The latter reaction, despite the two reaction steps required, is much more convenient and practical, whereas with the first reaction it is also possible to determine alkylpolyglucosides.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150107
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  • 50
    Electronic Resource
    Electronic Resource
    Determination of the ionization constants of weak electrolytes by capillary zone electrophoresis (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 30-32 
    Details
    ISSN: 0935-6304
    Keywords: Capillary zone electrophoresis ; Ionization constants ; Aromatic amines ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Capillary zone electrophoresis in untreated fused silica capillaries has proved suitable for the determination of the ionization constants of weak electrolytes. Several fundamental equations relating the electrophoretic mobilities of ionized solutes to hydronium ion concentrations in the running electrolyte have been verified experimentally. The observed dependence of the electrophoretic mobilities of weak bases and ampholytes on the pH of the electrolyte showed good agreement with predicted behavior. The pKa values calculated from electrophoretic mobility data obtained by capillary zone electrophoresis were reasonably close to those reported in the literature.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150108
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    Investigation of the detection limit for the determination, by pyrolysis-capillary GC, of the thickness of ultra thin PMMA layers coated on to PET film (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 33-35 
    Details
    ISSN: 0935-6304
    Keywords: Pyrolysis-capillary GC ; Quantitative analysis ; Detection limit ; Ultra-thin layer poly(methyl methacrylate) ; Poly(ethylene terephthalate) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The determination of nanometer thick layers of poly(methyl methacrylate) coated on to the surface of poly(ethylene terephthalate) film has been investigated by high resolution pyrolysis gas chromatography without sample pretreatment or modification of the instrumentation used. A good linear relationship was observed between the quantity of the characteristic pyrolysate and the thickness of the poly(methyl methacrylate) layer; the detection limit was sufficient to enable the quantitation of poly(methyl methacrylate)-to-poly(ethylene terephthalate) film thickness ratios of 1:20000 in composite materials.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150109
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  • 52
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    Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 18-23 
    Details
    ISSN: 0935-6304
    Keywords: Compound identification ; Multicomponent separation ; Retention calculation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure for the identification and separation of unknown compounds by capillary gas chromatography is described. The procedure involves a live retention time database and optimization of the separation. After initial chromatography of the sample, a rough search lists all the possible compounds it might contain and the analyst then uses his experience to discard those compounds in the list which are unlikely to be present. The multi-component separation is then optimized over the whole range of defined starting temperatures and programming rates, in order to produce the best possible separation of the sample components, and the chromatography repeated using the results obtained from the optimization procedure. Further search operations within a given search window will then report the compound names, and related information, for each peak.Since the identification operation is performed at least twice during the procedure, and the optimization of the separation assists the identification by separating possibly overlapped peaks, the confidence of the qualitative analysis is higher than may be obtained using standards alone. If the reproducibility of isothermal indices measured on columns could be guaranteed, this procedure could be used instead of performing chromatography on standards of the compounds contained in the database, regardless of changes in column dimensions, phase ratio, and operating conditions in temperature programmed analysis.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150106
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    Electronic Resource
    Improving detection limits in chromatography by signal averaging (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 36-39 
    Details
    ISSN: 0935-6304
    Keywords: GC ; Signal averaging ; Detection limit ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ensemble or signal averaging has been used to increase detection limits in gas chromatography. The sample is injected several times into a gas chromatograph and the chromatograms generated are summed. The resulting chromatogram is treated as a separate chromatogram with the benefit of an improved signal-to-noise ratio. Use of the technique enables reliable quantitation, the time invested being used to convert an unacceptable signal-to-noise ratio into useful data. A discussion and some applications of the technique are described.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150110
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    Gas chromatography in air pollution analysis. V. G. Berezkin. (A. V. Tropchiev Institute of Petrochemical Synthesis, Moscow, USSR) and Yu. S. Drugov (I. M. Gubkin Institute of Oil and Gas, Moscow, USSR) Journal of Chromatography Library, Volume 49, Elsevier, Amsterdam, New York (1991) xii + 212 pages, ISBN 0-444-98732-0, $140.00 (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 40-40 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150111
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    HPLC of nucleic acid components with volatile mobile phases I. Fast nucleotide separations using ammonium carbonate and ammonium bicarbonate gradients (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 41-42 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; Ion exchange ; Volatile mobile phases ; Nucleotides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150112
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    Application of micro HPLC for the determination of methotrexate in clinical samples (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 49-51 
    Details
    ISSN: 0935-6304
    Keywords: Micro HPLC ; Methotrexate ; Clinical analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150115
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    Identitication of the controlled drugs propoxyphene, benzoylecgonine, and atropine by electron impact ionization capillary GC-MS (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 46-48 
    Details
    ISSN: 0935-6304
    Keywords: GC-MS ; Electron impact (EI) ; Thermal degradation ; Propoxyphene ; Benzoylecgonine ; Atropine ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150114
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    An empirical study of the gas chromatographic elution behavior of twenty one alkyl-substituted thiocarbamates (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 43-45 
    Details
    ISSN: 0935-6304
    Keywords: Elution order ; Structure and elution order ; Thiocarbamates ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150113
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    Use of the same capillary column for both sampling and gas chromatographic analysis of aqueous organic pollutants (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 51-54 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Capillary column sampling ; Aqueous samples ; PAHs ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150116
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    Separation of nitroaromatics by micellar electrokinetic capillary chromatography (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 198-200 
    Details
    ISSN: 0935-6304
    Keywords: Micellar electrokinetic capillary chromatography ; Capillary electrophoresis ; Nitroaromatics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150313
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    Sample collection by a capillary zone electrophoretic system with an on-column fracture (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 201-203 
    Details
    ISSN: 0935-6304
    Keywords: Capillary zone electrophoresis ; Sample collection ; Preparative separation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150314
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    Viva PITTCON! (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 61-61 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150202
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    High resolution capillary gas chromatography of aromatic compounds in multicomponent hydrocarbon mixtures (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 213-218 
    Details
    ISSN: 0935-6304
    Keywords: High resolution capillary gas chromatography (HRCGC) ; Single column capillary GC ; Isothermal and temperature programmed GC ; Analysis of multi component hydrocarbon mixtures ; One and two ring aromatic compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The scope of the principal techniques employed for the analysis of hydrocarbon mixtures is discussed, with emphasis on the analysis of one and two ring aromatic compounds by single column capillary gas chromatography. The paper considers both the column and the selection of the temperature regime (isothermal and temperature programmed). Much space is devoted to the characterization of the compounds by means of retention data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150403
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  • 64
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    Improvements in flame photometric detector design and operation. Determination of organophosphorus pesticide residues at low picogram levels (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 235-237 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Flame photometric detection (FPD) ; Response characteristics ; Organophosphorus pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular emission of heteroelements such as phosphorus and sulfur is the basis of the selective response of the flame photometric detector. The behavior of the FPD towards phosphorus compounds has been studied and design improvements sought with regard to burner configuration and temperature distribution. The possibility of differentiating between compounds containing phosphorus atoms and those containing both phosphorus and sulfur atoms has also been examined.Detection limits and response characteristics have been reported for organophosphorus pesticide residues in samples of natural origin
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150406
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  • 65
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    Separation of highly unsaturated triacylglycerols by reversed phase HPLC with short wavelength UV detection (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 219-226 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; Triacylglycerols (triglycerides) ; Oenothera ; Borago ; Ribes ; Primula ; Sapium ; γ-Linolenic acid (18:3 ω 6) [506-26-3] ; Estolides ; Stillingia oil ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reversed phase HPLC with short wavelength UV detection is a useful alternative to conventional separation systems, with RI detection, for the analysis of the triacylglycerols of highly unsaturated vegetable oils, including γ-linolenic acid-containing oils and technical drying oils.γ-Linolenic acid-containing triacylglycerols can be identified and separated from their α-linolenic analogs. The triacylglycerol fingerprints obtained by this technique from many γ-linolenic acid-containing oils and technical oils are highly characteristic, as is apparent from chromatograms obtained from the seed oils of Oenothera biennis, Borago officinalis, Ribes nigrum, Primula florindae, and Sapium sebiferum. Characteristic peak area ratios aid the identification of these oils, and estolide peaks are seen in Sapium seed kernel oils.The high detector response for triacylglycerols containing linoleate and/or linolenate residues may present additional advantages, e.g. in the detection of such triacylglycerols in olive oil.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150404
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  • 66
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    Retention times of fifty one chlorobiphenyl congeners on seven narrow bore capillary columns coated with different stationary phases (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 249-255 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Narrow bore columns ; Separation of chlorobiphenyl congeners ; Relative retention times ; Multidimensional gas chromatography ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Retention times of fifty one important chlorobiphenyl congeners have been determined on seven narrow bore GC columns coated with different stationary phases. The retention times of the chlorobiphenyls relative to tetrachloronaphthalene were plotted for different column combinations; the plots generated can be used to choose an optimum column combination for the multidimensional gas chromatographic separation of the chlorobiphenyls.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150409
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  • 67
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    A continuous two-phase reaction system coupled on-line with capillary chromatography for the determination of polar solutes in water (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 242-248 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; On-line extractive alkylation ; On-line acylation ; Carboxylic acids ; Amines ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Gas chromatographic procedures are described for the determination of carboxylic acids and chlorinated anilines in water samples.Propionic acid and 2,6-difluorobenzoic acid in aqueous solution have been simultaneously alkylated and extracted by means of a continuous two-phase reaction system, and then quantitated by on-line coupled capillary gas chromatography; tetrahexyl-ammonium hydrogen sulfate was used as phase transfer catalyst and pentafluorobenzyl bromide as reagent.A factorial design approach was used to optimize on-line derivatization of aqueous propionic acid with regard to pH and concentration of phase transfer catalyst. Alkylation and extraction, under optimized conditions, followed by quantitation of the pentafluorobenzyl ester by flame ionization detection furnished a linear calibration for concentrations between 0.1 and 10 μg/ml. The relative standard deviation was 9-15 %.The continuous two-phase reaction system was also used to determine (chlorinated) anilines present in water at concentrations of 0.1-1 μg/ml; pentafluorobenzoyl chloride was used as reagent and analysis was performed by capillary gas chromatography with flame ionization or electron capture detection. The on-line acylation of p-chloroaniline was optimized with regard to pH, reagent concentration, and reaction time.The on-line reaction system worked satisfactorily for both applications, although excess reagent caused some problems with the chromatography.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150408
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  • 68
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    Enantiomeric separation of 1,1′-binaphthyl-2,2′-diyl hydrogen phosphate by microcolumn liquid chromatography with micellar bile acid derivatives as mobile phase additive (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 275-277 
    Details
    ISSN: 0935-6304
    Keywords: Microcolumn liquid chromatography ; Enantiomeric separation ; Micellar mobile phase ; Bile acid derivatives ; 1,1′-Binaphthyl-2,2′-diyl-hydrogen phosphate ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150413
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  • 69
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    The determination of chlorinated biphenyls, chlorinated dibenzodioxins, and chlorinated dibenzofurans by GC-MS (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 260-270 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Polychlorobiphenyls (PCB, ClxB) ; Polychlorodibenzodioxins (PCDD, ClxDD) ; Polychlorodibenzofurans (PCDF, ClxDF) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: High resolution gas chromatography, with mass selective detection, has been used for the analysis of PCB on methyl 50 % octyl polysiloxane (SB 50 Octyl), methyl octadecyl polysiloxane, and a smectic polysiloxane (SB Smectic); and for the analysis of polychlorodibenzodioxins and polychlorodibenzofurans with 1 to 8 chlorine substituents on 100 % cyanopropyl siloxane (SP 2331), smectic polysiloxane (SB Smectic), a new polar stationary phase (DB-Dioxin). The analysis has also been performed by column coupling.
    Additional Material: 14 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240150411
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  • 70
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    Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 105-120 
    Details
    ISSN: 0935-6304
    Keywords: Linear temperature programmed retention indices ; Gasoline range hydrocarbons ; Chlorinated hydrocarbons ; Effect of column pressure on retention index ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper describes the experimentally determined linear temperature programmed gas chromatographic retention behavior of hundreds of gasoline range hydrocarbons and chlorinated hydrocarbons on a cross-linked 100% polydimethylsiloxane stationary phase. The retention indices of additional compounds which were not available as pure standards were measured in a synthetic gasoline after they had been positively identified by matching mass and infrared spectra.The experimentally determined retention information has been used to estimate the retention indices of additional compounds by extrapolation or interpolation of plots of carbon number against retention index of homologs.Isothermally determined Kovats retention indices of compounds measured on 100 % polydimethylsiloxane have been taken from the literature and converted to linear temperature programmed retention indices using the method of Guan et al [11]. For many of these compounds, an experimentally determined linear temperature programmed retention index was measured: agreement between experimental and converted values was excellent.In total, retention indices are presented for 480 compounds, including all possible alkylbenzenes containing ten or fewer carbon atoms, and over 150 monoenes and dienes. The effect of column pressure and the average linear velocity of the helium carrier gas on retention index and order of elution is described and discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150211
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  • 71
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    Development of analytical SFE of a polar drug from an animal food matrix (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 238-241 
    Details
    ISSN: 0935-6304
    Keywords: Pls supply ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The applicability of supercritical CO2 extraction as a quantitative method for recovery of a hypolipidemic drug from an animal food matrix has been evaluated. Off-line extraction with solid phase trapping and solvent rinsing has been utilized. An optimized method for quantitative extraction of the pure drug was initially developed with high reproducibility. Three drug/rat feed matrices were examined. The as-received “crystalline matrix” yielded the poorest reproducibility suggestive of a heterogeneous matrix. A laboratory-prepared crystalline drug/feed matrix and a matrix prepared by spiking the animal feed with a solution of the drug gave ten-fold better RSDs than the “crystalline matrix”.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150407
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    Separation of mixtures of solvents with wide bore capillary columns connected in series (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 428-433 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Serially connected capillary columns ; Wide bore open tubular columns ; Industrial solvents ; Prediction of retention times ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The gas chromatographic separation of the components of a complex mixture of industrial solvents, not possible on a single stationary phase owing to coelution of some of the compounds, has been achieved on two serially connected wide bore capillary columns of different polarity.The analysis of a mixture of twenty five compounds was optimized using the serial gas chromatography theory of Purnell and Williams. The capacity factors of sample components measured with the two columns coupled in series were found to agree with those predicted by theory, regardless of the order in which they were connected.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150705
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    Detection of rare earth elements by post-column reaction with xylenol orange and cetylpyridinium bromide (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 423-427 
    Details
    ISSN: 0935-6304
    Keywords: Optimized post-column derivatization ; Xylenol orange - cetylpyridinium bromide ; Highly sensitive detection ; Lanthanides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Rare earth elements have been separated by HPLC on octadecyl-bonded silica gel, dynamically modified with ammonium dodecylsulfate, using aqueous solutions of α-hydroxyisobutyric acid as mobile phase.The requirements and characteristics of post-column reaction with xylenol orange and cetylpyridinium bromide were investigated and optimized, and the reaction found to be highly sensitive and sufficiently rapid. The absorbance of the complex at 598 nm was not affected by the presence of α-hydroxyisobutyric acid at concentrations of the latter up to 150 mmol/l; at higher concentrations of the acid, the absorbance decreased slightly.For most of the rare earth elements the response was linear up to 0.2 mmol/l; the relative standard deviation of peak area was, typically, ∼1 %. The sensitivity of the method was usually better than 1 μg/ml.The results obtained from the determination of lanthanum, cerium, praseodymium, and neodymium in samples of apatite and bastnesite were in a good agreement with those obtained by ICP-AES.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150704
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    The performance concept: A contribution to the modern theory of capillary GC (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 295-301 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; High speed GC ; Process control ; Optimization ; Commercially available equipment ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An original theoretical approach, the “performance concept” is introduced.This concept enables the linear carrier gas velocity and column length to be optimized in order to obtain the shortest possible analysis time for a required separation. The optimized gas velocity and column length are expressed as functions of the B and C coefficients of the HETP equation, the extra-column equipment constant, σ2EC, and the necessary plate number, Nne, determined by the analytical problem. A new equation is given for predicting analysis time as a function of the same parameters.The validity of the concept is illustrated with an example of such an optimization. The fundamental relationships have been proved experimentally and excellent agreement found between predicted and measured values.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150505
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  • 75
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    CZE separations of basic proteins at low pH in fused silica capillaries with surfaces modified by silane derivatization and/or adsorption of polar polymers (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 452-457 
    Details
    ISSN: 0935-6304
    Keywords: Capillary zone electrophoresis ; Surface modification ; Vinyl-derivatization ; Adsorption ; Polymer coating ; Polyvinylalcohol ; Proteins ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mixtures of several basic proteins have been used to test CZE capillaries with surfaces modified by new pretreatment procedures; the performance obtained has been compared with that achieved using capillaries treated by procedures described in the literature.It has been shown that addition of non-ionic polyvinylalcohols (PVA) to CZE buffer solutions deactivates even bare, i.e. untreated, fused silica surfaces and renders them suitable for separations of basic proteins. The performance obtained from such surfaces was comparable with that of capillaries modified by the more elaborate procedures of etching, silanol derivatization, and/or adsorptive coating (again with polymers).A home-made device is described which enables derivatization and coating reactions to be performed on fused silica capillaries under an inert atmosphere, i.e. one free from oxygen and water.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240150710
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    A convenient computer program for calculation of Kováts retention indexes (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 478-479 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Kováts retention index ; GW-BASIC program ; Computer-assisted calculation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150714
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  • 77
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    Analysis of nitriles at low parts per million levels by capillary gas chromatography (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 467-471 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Medium pressure liquid chromatography ; Chemiluminescence nitrogen detector ; Acetonitrile ; Propionitrile ; Naphtha ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two methods have been developed for the determination of trace levels of acetonitrile and propionitrile in light naphthas. One involves clean-up and preconcentration by medium pressure liquid chromatography (MPLC) in which nitriles are concentrated ten-fold while the complex hydrocarbon matris is removed. The concentrated solution is then analyzed by high resolution GC with flame ionization detection. The second method involves direct injection of samples into a capillary GC equipped with chemiluminescence nitrogen detection.The results and repeatability obtained from both methods are comparable. Preconcentration enables identification by GC-MS and simultaneous analysis of other polar species, with no need for selective detectors. Direct analysis is, on the other hand, much less time-consuming and requires less sample.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150712
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    Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 319-328 
    Details
    ISSN: 0935-6304
    Keywords: Organochlorine pesticides ; Fused silica open tubular column ; Dual-column, dual-detector gas chromatographic system ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Forty five organochlorine pesticides (currently listed in EPA Method 8081A) have been chromatographed on DB-5/DB-1701 and SPB-5/SPB-1701 column pairs which were in each case connected to an inlet splitter and separate electron capture detectors. Thirteen additional compounds were evaluated for their suitability as internal standards or surrogate compounds for incorporation into Method 8081A. Method reproducibility and linearity are discussed, and results are presented for extracts of six real samples spiked with fifteen organochlorine pesticides and analyzed using the dual-column, dual-detector arrangement.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240150510
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    Determination of residual solvent in pharmaceutical preparations by static headspace GC (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 329-331 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Static headspace (SHS) ; Volatile organic compounds ; Pharmaceutical preparations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Static headspace GC, a simple, clean technique which is easily automated, appears to be a good approach to the determination of solvent residues in pharmaceutical preparations. The feasibility of this approach has been studied with an automated system.Data is presented for the solvents designated as impurities in pharmaceutical preparations by the United States Pharmacopeia. It was found that the static headspace technique meets the United States Pharmacopeia criteria for sensitivity. The absolute area count precision was 〈5% relative standard deviation and correlation coefficients to a linear response were 〉0.999. It was concluded that the technique is viable for this application.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150511
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  • 80
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    Hydrocarbon contaminants of boiled shrimp and crab meat (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 332-334 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Volatile components of crab and shrimp ; Environmental contaminants ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Capillary GC and GC-MS have been used for the identification and quantitation of n-alkanes, naphthalenes, and alkylben-zenes among the volatile components of crab and shrimp meat.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150512
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    Leslie Ettre receives fifth annual Golay Award (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 485-485 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150717
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  • 82
    Electronic Resource
    Electronic Resource
    High performance liquid chromatography with a specific dual detection system for the determination of acetic anhydride: An effective approach to analytical confirmation (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 479-481 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; Fluorescence emission detection ; Amperometric oxidation detection ; Specific dual detection ; Acetic anhydride ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150715
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  • 83
    Electronic Resource
    Electronic Resource
    Affinity chromatography of soybean β-amylase on phenylboronate agarose (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 482-484 
    Details
    ISSN: 0935-6304
    Keywords: Affinity chromatography ; Soybean β-amylase ; Phenylboronate agarose ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150716
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  • 84
    Electronic Resource
    Electronic Resource
    Chromatography calendar (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 489-490 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150719
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  • 85
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992) 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150801
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  • 86
    Electronic Resource
    Electronic Resource
    Progress and probelems with miniaturized analytical separation methods: GC, SFC, LC, and CE (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 493-494 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150802
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  • 87
    Electronic Resource
    Electronic Resource
    Combined Cl and El mass spectra in the analysis of essential oils (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 510-513 
    Details
    ISSN: 0935-6304
    Keywords: GC-MS ; Cl ; El ; Flavors ; Cola beverages ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: As part of a study directed at introducing GMP recommendations to the production of non-alcoholic beverages, combined Cl and El mass spectra have been used for the identification of compounds present in extracts of “Cockta” beverage following GC-MS analysis. The amount of useful information present both in the separate Cl and El spectra, and in two of the possible combinations of the spectra, is described.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150805
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  • 88
    Electronic Resource
    Electronic Resource
    Rapid screening of chlorobiphenyl congeners by GC-ECD on a carborane - polydimethylsiloxane copolymer (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 350-351 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Carborane dimethylsiloxane ; Rapid screening in 〈10 min ; Chlorobiphenyl congeners ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150517
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  • 89
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992) 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150601
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  • 90
    Electronic Resource
    Electronic Resource
    Electrospray micro liquid chromatography - Fourier transform infrared micro spectrometry (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 361-366 
    Details
    ISSN: 0935-6304
    Keywords: Micro liquid chromatography ; Electrospray nebulization ; Fourier transform infrared (FTIR) ; Micro spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Microcolumn liquid chromatography has been interfaced with infrared microspectrometry by means of a novel technique involving electrospray nebulization. The eluent from the LC column is subjected to a high positive potential relative to the surroundings and the electric field generated charges the surface of the emerging liquid causing it to disintegrate into charged droplets which are attracted to an earthed, infrared-transparent, zinc selenide deposition plate. Nitrogen sheath gas is used to evaporate the solvent in the droplets, and the separated components are deposited on the zinc selenide plate for subsequent analysis by means of a Fourier transform infrared microscope and spectrometer. Provided low flow rates (∼4 μl/min) are used, total elimination of the solvent is achieved and easily identifiable infrared spectra can be measured from less than 500 pg of sample (caffeine).
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150602
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  • 91
    Electronic Resource
    Electronic Resource
    Multidirmensional gas chromatography - isotope ratio mass spectrometry (MDGC-IRMS). Part A: System description and technical requirements (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 387-391 
    Details
    ISSN: 0935-6304
    Keywords: Multidimensional GC ; Isotope ratio mass spectrometry ; GC ; Flavors ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A system is presented which combines multidimensional GC with isotope ratio mass spectrometry. The performance of the system is demonstrated with an application from the field of flavor analysis. Potentials and limitations of the technique are also discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150607
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  • 92
    Electronic Resource
    Electronic Resource
    Sample evaporation in conventional split/splitless GC injectors. Part 3: Retaining the liquid in the vaporizing chamber (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 399-403 
    Details
    ISSN: 0935-6304
    Keywords: Vaporizing injection ; Retaining sample liquid in the injector ; Inverted cup ; Insert with baffles ; Glass wool packing for injector insert ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: As most sample liquids tend to pass through an empty injector insert at a speed which is too high to enable complete evaporation, movement of the liquid must be arrested before it reaches the column entrance. Stopping the liquid means deposition on to a surface; this, however, is possible only after the temperature of the surface has been cooled to (or below) the boiling point of the liquid (solvent).The performance of different means of stopping the liquid has been tested visually (by the method described in Part 2). Baffles on the wall of the injector insert had hardly any effect on evaporation: the band of liquid leaving the syringe needle performed a perfect slalorn around them. The inverted cup proved more efficient, but the best performance was obtained from a light plug of glass wool: owing to its low thermal mass, the first fibers to be met by the liquid are immediately cooled to the solvent boiling point, allowing the liquid to wet it. The sample liquid is sucked up by the glass wool, from where the sample evaporates relatively slowly, often over a period of several seconds.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150609
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  • 93
    Electronic Resource
    Electronic Resource
    New artificial standards for the HPLC analysis of natural glucosinolates (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 392-398 
    Details
    ISSN: 0935-6304
    Keywords: HPLC ; Glucosinolate analysis ; Desulfated glucosinolates ; Synthetic glucosinolates ; Rapeseed ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The separation of new, artificial, non-sulfated glucosinolates and desulfated natural glucosinolates on different apolar (C8, TMS, phenyl) or weakly polar (CN) bonded stationary phases by gradient elution has shown that apolar or weakly polar bonded silica-based adsorbents, in addition to the C8 phase chosen for the standard procedure, can be used with benefit for the analysis of glucosinolate mixtures.The use of new artificial glucosinolates, not present in cruciferae, as internal standards for the standard HPLC method for the determination of the main glucosinolate composition and content of rapeseed is discussed.The main factors influencing the retention and selectivity toward several natural and artificial non-sulfated glucosinolates for different chromatographic systems have been studied, and for additional information the retention data have been analyzed statistically by factor analysis.The first results from this study show that the mechanism of the HPLC retention of glucosinolates is the sum of only two methematically independent physico-chemical phenomena. The first is associated with the hydrophobicity of compounds.A better understanding of the chromatographic behavior of glucosinolates has made it possible to investigate the synthesis of new, artificial standard glucosinolates with the intention of providing an ideal standard for every kind of analysis. It also supplies a tool to enable laboratories to choose the best chromatographic system for a particular selectivity problem.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150608
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  • 94
    Electronic Resource
    Electronic Resource
    A novel algorithm for chromatogram matching in qualitative analysis (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 539-547 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Neural networks ; Pattern recognition ; Simulated data ; Simulated annealing ; Essential oils ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The matching of the pattern of peaks produced during gas chromatography is of importance to many applications. At present, this task is generally performed manually, but this generates the usual problems associated with human inspection, such as a lack of objectivity and reproducibility, proneness to errors, and practical restriction of the volume of data which can reasonably be processed.This paper explores the use of a novel algorithm for automation of this task. The performance of the method on well controlled simulated data sets and real chromatograms is used to show not only how problems of manual inspection can be circumvented, but also how the existence of such a powerful method should open up the possibility of many new analyses for quality control, discrimination of varieties of sample, and the identification of specific components within a sample.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150811
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  • 95
    Electronic Resource
    Electronic Resource
    Stereoisomeric flavor compounds, part LX: Diluted modified cyclodextrins as chiral stationary phases - the influence of the polysiloxane solvent (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 769-772 
    Details
    ISSN: 0935-6304
    Keywords: Enantioselective GC ; Modified cyclodextrins ; Polysiloxanes ; Stereoselectivity ; Alkyl-branched acids ; Red meat flavor ; Cheese aroma ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240151113
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  • 96
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    Electronic Resource
    Call for nominaitons the 1994 Keene P. Dimick award for chromatography (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 780-780 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240151117
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  • 97
    Electronic Resource
    Electronic Resource
    Applications of capillary electrophoresis to some redox proteins (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 778-779 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrophoresis ; Redox proteins ; Cytochrome c ; Ferredoxin ; Plastocyanin ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240151116
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  • 98
    Electronic Resource
    Electronic Resource
    Product news (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 564-565 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150817
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  • 99
    Electronic Resource
    Electronic Resource
    Masthead (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992) 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150901
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  • 100
    Electronic Resource
    Electronic Resource
    The contrarian viewpoint (1992)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 15 (1992), S. 569-569 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240150902
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