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  • Analytical Chemistry and Spectroscopy  (2,419)
  • 2005-2009
  • 1990-1994  (1,518)
  • 1985-1989  (901)
  • 1980-1984
  • 1955-1959
  • 1993  (1,518)
  • 1985  (901)
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  • 2005-2009
  • 1990-1994  (1,518)
  • 1985-1989  (901)
  • 1980-1984
  • 1955-1959
Year
  • 1
    Electronic Resource
    Electronic Resource
    Data fitting in the chemical sciences, Peter Gans, Wiley, Chichester, 1992, ISBN 0471934127, 258 pp., £29.95 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 75-76 
    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.1180070106
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  • 2
    Electronic Resource
    Electronic Resource
    Chemical structure systems, Computational Techniques for Representation, Searching and Processing of Structural Information, ed. by Janet E. Ash, Wendy A. Warr and Peter Willett, Ellis Horwood, Chichester, 1991, ISBN 0-13-12669-3, 351 pp., £39.50 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 223-224 
    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.1180070308
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  • 3
    Electronic Resource
    Electronic Resource
    Application of orthogonal expansion to mapping and modelling (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 243-253 
    Details
    ISSN: 0886-9383
    Keywords: Orthogonal expansion ; Mapping ; Modelling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we discuss the orthogonal expansion of data matrices and its application to mapping and modelling. Two new methods, modified optimal discriminant plane (MODP) for mapping and order Gram-Schmidt orthogonalization (OGSO) for modelling, are proposed and examples are given.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070403
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  • 4
    Electronic Resource
    Electronic Resource
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    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.1180070501
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  • 5
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    Assessment of the effective rank of a (co)variance matrix: A non-parametric goodness-of-fit test (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 381-392 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Kolmogorov-Smirnov test ; Non-parametric tests in factor analysis ; Non-parametric test for principal components ; Principal component analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Each eigenvector of the dispersion matrix [X]T [X] was shown to be a partial predictor of the original data matrix [X], the sum of the predictions from the individual principal components being equal to the expectance of [X]. By comparing the distributions of the members of two neighbouring predicted matrices, [X̃]1…i and [X̃]1…i+1 (i.e. the sums of the first i and i + 1 individual predictions respectively), it was shown that they should be indistinguishable provided that i is equal to or greater than the effective rank of [X], and significantly different otherwise. This was confirmed by analysing the visible absorption spectra of methyl orange and methyl red solutions as well as the Raman spectra of Na2SO4 and MgSO4 solutions. On the grounds of these findings, a non-parametric goodness-of-fit test for assessing the effective rank of [X] was proposed which proved to be comparatively conservative and more robust than most currently used tests.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070505
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  • 6
    Electronic Resource
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    Constrained background bilinearization with a generalized simulated annealing algorithm (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 369-379 
    Details
    ISSN: 0886-9383
    Keywords: Simulated annealing ; Constrained background bilinearization ; Calibration ; Two-way bilinear data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Generalized simulated annealing (GSA) is an optimization technique for locating the global optimum. In this paper GSA was used as the optimization procedure in the constrained background bilinearization (CBBL) of two-way bilinear data in order to reduce the possibility of sinking into local optima. The behaviour of the algorithm and its comparison with the modified Powell algorithm were studied by simulations and real fluorescence excitation-emission data for organic dye mixtures.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070504
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  • 7
    Electronic Resource
    Electronic Resource
    Comments on the residual bilinearization method (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 439-445 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Rank annihilation ; Residual bilinearization ; Three-way ; Trilinear ; Net analyte rank ; Second-order ; Generalized rank annihilation method (GRAM) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Through theoretical analysis and computer simulation, this short communication comments on the residual bilinearization (RBL) method and compares it with non-bilinear rank annihilation (NBRA) for the treatment of second-order calibration with non-bilinear data. It is found that these two methods are mathematically equivalent but have different noise propagation properties. The second-order advantage, namely quantitation in the presence of unknown interferences, can be carried over to non-bilinear data only if there exists a net analyte rank (NAR) for the analyte of interest.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070508
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  • 8
    Electronic Resource
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    Standard errors in the eigenvalues of a cross-product matrix: Theory and applications (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 495-526 
    Details
    ISSN: 0886-9383
    Keywords: Standard errors ; Eigenvalues ; PCA ; MLR ; GRAM ; Rank estimation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New expressions are derived for the standard errors in the eigenvalues of a cross-product matrix by the method of error propagation. Cross-product matrices frequently arise in multivariate data analysis, especially in principal component analysis (PCA). The derived standard errors account for the variability in the data as a result of measurement noise and are therefore essentially different from the standard errors developed in multivariate statistics. Those standard errors were derived in order to account for the finite number of observations on a fixed number of variables, the so-called sampling error. They can be used for making inferences about the population eigenvalues. Making inferences about the population eigenvalues is often not the purposes of PCA in physical sciences. This is particularly true if the measurements are performed on an analytical instrument that produces two-dimensional arrays for one chemical sample: the rows and columns of such a data matrix cannot be identified with observations on variables at all. However, PCA can still be used as a general data reduction technique, but now the effect of measurement noise on the standard errors in the eigenvalues has to be considered. The consequences for significance testing of the eigenvalues as well as the usefulness for error estimates for scores and loadings of PCA, multiple linear regression (MLR) and the generalized rank annihilation method (GRAM) are discussed. The adequacy of the derived expressions is tested by Monte Carlo simulations.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070605
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  • 9
    Electronic Resource
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    Software Review (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 559-566 
    Details
    ISSN: 0886-9383
    Keywords: 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/cem.1180070609
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  • 10
    Electronic Resource
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    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.1180070101
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  • 11
    Electronic Resource
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    Compression of nth-order data arrays by B-splines. Part 1: Theory (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 61-73 
    Details
    ISSN: 0886-9383
    Keywords: Compression ; Multivariate analysis ; B-splines ; Maximum entropy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For efficient handling of very large data arrays, pretreatment by compression is mandatory. In the present paper B-spline methods are described as good candidates for such data array compression. The mathematical relation between the maximum entropy method for compression of data tables and the B-spline of zeroth degree is described together with the generalization of B-spline compression to nth-order data array tables in matrix and tensor algebra.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070105
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  • 12
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    Investigation of copper(II)-Ethylenediaminetetraacetate complexation by window factor analysis of ultraviolet spectraPresented at the Eastern Analytical Symposium in Somerset, NJ on 14 November 1992 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 89-98 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Window factor analysis ; Multicomponent analysis ; Ultraviolet spectroscopy ; Cu(II) complexes ; Ethylenediaminetetraacetic acid ; EDTA ; 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 chemometric technique for obtaining the concentration profiles of components from evolutionary processes such as chromotography, titration and reaction kinetics. By specifying the ‘window’, i.e. the region along the evolutionary axis indigenous to a component, the concentration profile of the component can be obtained without recourse to any information concerning the other components. Mathematical expressions required to perform such computations are derived. The method is applied to the investigation of copper(II) complexation with ethylenediaminetetraacetate (EDTA) by recording and factor analyzing the ultraviolet spectra of aqueous solutions containing a fixed amount of the disodium salt of EDTA and varying amounts of CuCl2. Evidence for four different species of EDTA is obtained. Clues concerning the stoichiometry of the species are garnered from the concentration profiles.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070203
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  • 13
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    Short communication Classification methods for multivariate quality parameters (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 131-142 
    Details
    ISSN: 0886-9383
    Keywords: Classification ; Discriminant analysis ; Class modeling ; Specification limits ; Cross-validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There are many chemical products where product conformity is decided upon by qualitative human judgements of overall product quality. Nowadays, quantitative instrumentally determined quality parameters become available which are intended to replace such qualitative judgements by means of automatic decision rules using multivariate specification limits. Six classification methods to derive such limits are compared in terms of their power to predict corresponding human judgemets on overall color conformity of 17 dyestuffs based on historical quality data. Standard statistical classification methods turned out to be unacceptable for the routine generation of decision rules because of the frequent distinct suboptimality of their predictive power. Instead, a simple non-statistical classification method utilizing a priori knowledge about the underlying data structure yielded uniformly satisfactory decision rules.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070206
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  • 14
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    A global perspective on multivariate calibration methods (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 153-163 
    Details
    ISSN: 0886-9383
    Keywords: Generalized inverse ; K-matrix analysis ; P-matrix analysis ; Least squares ; Principal component regression ; Partial least squares ; Continuum regression ; Beer's law ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper consists of two distinct but related parts. In the first part a geometric theory of generalized inverses is presented and a methodology based on this theory is developed and applied to solve the K-matrix and P-matrix forms of Beer's law. It is shown that most currently accepted and practiced methods for solving these forms of Beer's law are just special cases of this geometric theory of generalized inverses. In addition, this geometric theory is used to explain why the current methods work and why they fail.In the second part a general methodology that includes as special cases least squares, principal component regression, partial least squares 1 and 2, continuum regression plus a variety of other described and undescribed methodologies is presented and then applied to solve the P-matrix formulation of Beer's law. This general methodology, like the first, is also geometric in nature and relies on an understanding of projections.The main emphasis of this paper is one of perspective, which, if understood, provides the proper foundation for answering the general but extremely hard and possibly unanswerable question “what is the best method?”.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070303
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  • 15
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    Detecting and adjusting for non-linearities in calibration of near-infrared data using principal components (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 195-212 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Non-linearity ; Principal components ; Stein estimate ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new regression method for non-linear near-infrared spectroscopic data is proposed. The technique is based on a model which is linear in the principal components and simple functions (squares and products) of them. Added variable plots are used to determine which squares and products to incorporate into the model. The regression coefficients are estimated by a Stein estimate which shrinks towards the estimate determined by the first several principal components and the selected non-linear terms. The technique is not computationally intensive and is appropriate for routine predictions of chemical concentrations. The method is tested on three data sets and in all cases gives more accurate predictions than does linear principal components regression.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070306
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  • 16
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    Non-linear mapping for structure-activity and structure-property modelling (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 227-242 
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    ISSN: 0886-9383
    Keywords: Non-linear mapping ; Graphical methods ; SAR ; SPR ; Quality of representation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: From a review of the theoretical aspects of non-linear mapping and the different algorithms available in the literature, the methodological and practical problems linked to the use of this multivariate method in structure-activity and structure-property relationship studies are underlined. Useful tools for the graphical display of the outputs and the interpretation of the obtained clusters are presented. Statistical parameters estimating the quality of the graphical representation of each individual are also introduced. An example of application on a data matrix of 37 acaricides described by four physicochemical descriptors (π, F, R, MR) is presented.
    Additional Material: 11 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070402
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  • 17
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    A test of significance for partial least squares regression (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 291-304 
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    ISSN: 0886-9383
    Keywords: Partial least squares ; Monte Carlo methods ; Cross validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares (PLS) regression is a commonly used statistical technique for performing multivariate calibration, especially in situations where there are more variables than samples. Choosing the number of factors to include in a model is a decision that all users of PLS must make, but is complicated by the large number of empirical tests available. In most instances predictive ability is the most desired property of a PLS model and so interest has centred on making this choice based on an internal validation process. A popular approach is the calculation of a cross-validated r2 to gauge how much variance in the dependent variable can be explained from leave-one-out predictions. Using Monte Carlo simulations for different sizes of data set, the influence of chance effects on the cross-validation process is investigated. The results are presented as tables of critical values which are compared against the values of cross-validated r2 obtained from the user's own data set. This gives a formal test for predictive ability of a PLS model with a given number of dimensions.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070407
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  • 18
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    Optimization in organic synthesis. An approach to obtaining kinetic information by sequential response surface modelling. Outline of the principles (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 341-367 
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    ISSN: 0886-9383
    Keywords: Reaction kinetics ; Initial rate ; Kinetic order ; Response surface modelling ; Canonical analysis ; Organic synthesis ; Optimization ; Reaction mechanisms ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is presented by which it is possible to estimate the initial rate of chemical reactions when the experimental conditions are varied according to a response surface design. The method is intended as a complementary method for analysing data obtained from experiments in synthetic chemistry when the objective is to optimize the yield of the reaction.Data obtained by simulations have been used to develop the method. From the simulated reactions it is shown that sequential analysis of the chemical yield of the reaction makes it possible to estimate models which describe how the parameters of the response surface of the yield vary over time. The derivatives of these time functions of the response surface parameters can be used to define a rate function which describes how the variations in the experimental conditions influence the rate of the reaction.It is shown how such rate functions can be used to afford reasonable estimates of the initial rates of the reaction. The initial reaction rates thus estimated can be used to determine the kinetic order of the reactants and also to provide estimates of the activation energy of the reaction.A thorough discussion of how canonical analysis of the rate function may assist in the elucidation of reaction mechanisms is given.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070503
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  • 19
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    Multivariate selection of variables in industrial quality control: Optimizing aviation fuel final control (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 427-438 
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    ISSN: 0886-9383
    Keywords: Quality control ; Kerosene ; Variable reduction ; Cross-validation ; Variable selection ; Procrustes rotation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper deals with a typical question encountered in all industrial analytical laboratories: are all the tests performed in the laboratory to characterize the final product really necessary? In this work the cross-validation technique, Procrustes rotation techniques and statistical variable selection have been used to reduce the 26 initial British Petroleum and ASTM kerosene specification test to ten ‘essential’ ones. Statistical as well as chemical considerations were used to select the optimum subset of original variables to be retained from all the possible ones.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070507
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  • 20
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    EDITORIAL (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 453-454 
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    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.1180070602
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  • 21
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    Robust principal component analysis by projection pursuit (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 527-541 
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    ISSN: 0886-9383
    Keywords: Principal component analysis ; Projection pursuit ; Simulated annealing algorithm ; Robust statistics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal component analysis (PCA) is a widely used technique in chemometrics. The classical PCA method is, unfortunately, non-robust, since the variance is adopted as the objective function. In this paper, projection pursuit (PP) is used to carry out PCA with a criterion which is more robust than the variance. In addition, the generalized simulated annealing (GSA) algorithm is introduced as an optimization procedure in the process of PP calculation to guarantee the global optimum. The results for simulated data sets show that PCA via PP is resistant to the deviation of the error distribution from the normal one. The method is especially recommended for use in cases with possible outlier(s) existing in the data.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070606
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  • 22
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    The kernel algorithm for PLS (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 45-59 
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    ISSN: 0886-9383
    Keywords: Partial least squares ; PLS algorithm ; Kernel ; Multivariate image analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A fast and memory-saving PLS regression algorithm for matrices with large numbers of objects is presented. It is called the kernel algorithm for PLS. Long (meaning having many objects, N) matrices X (N × K) and Y (N × M) are condensed into a small (K × K) square ‘kernel’ matrix XTYYTX of size equal to the number of X-variables. Using this kernel matrix XTYYTX together with the small covariance matrices XTX (K × K), XTY (K × M) and YTY (M × M), it is possible to estimate all necessary parameters for a complete PLS regression solution with some statistical diagnostics. The new developments are presented in equation form. A comparison of consumed floating point operations is given for the kernel and the classical PLS algorithm. As appendices, a condensed matrix algebra version of the kernel algorithm is given together with the MATLAB code.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070104
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    Eliminating complex eigenvectors and eigenvalues in multiway analyses using the direct trilinear decomposition method (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 77-88 
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    ISSN: 0886-9383
    Keywords: Direct trilinear decomposition method ; Curve resolution ; Trilinear data ; Similarity transformation ; Generalized rank annihilation method ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The direct trilinear decomposition method (DTDM) is an algorithm for performing quantitative curve resolution of three-dimensional data that follow the so-called trilinear model, e.g. chromatography-spectroscopy or emission-excitation fluorescence. Under certain coditions complex eigenvalues and eigenvectors emerge when the generalized eigenproblem is solved in DTDM. Previous publications never treated those cases. In this paper we show how similarity transformations can be used to eliminate the imaginary part of the complex eigenvalues and eigenvectors, thereby increasing the usefulness of DTDM in practical applications. The similarity transformation technique was first used by our laboratory to solve the similar problem in the generalized rank annihilation method (GRAM). Because unique elution profiles and spectra can be derived by using data matrices from three or more samples simultaneously, DTDM with similarity transformations is more efficient than GRAM in the case where there are many samples to be investigated.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070202
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    The Laboratory for Analytical Chemistry, University of Nijmegen, Nijmegen, The Netherlands (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 143-148 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070207
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  • 25
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    Editorial (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 151-151 
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    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.1180070302
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    The chemometrics activities at Eastman Kodak, Rochester, New York (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 213-222 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
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    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.1180070401
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    Determination of a multivariate detection limit and local chemical rank by designing a non-parametric test from the zero-component regions (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 277-289 
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    ISSN: 0886-9383
    Keywords: Multicomponent analysis ; Factor analysis ; Detection limit ; Local rank ; Zero-component region ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we redefine the term detection limit to embrace the inherent multivariate nature of samples, instrumental measurements and chemometrics resolution procedures. The so-called zero-component regions, i.e. parts with no chemical components eluting, are used as repeated analytical blanks to estimate a statistical multivariate detection limit for determining the number of chemical species in local regions of a single two-way chromatogram or a collection of synchronized one-way chromatograms. For two-way chromatography the detection limit is determined from the distribution of the first eigenvalues obtained from all possible combinations of spectra in the zero-component regions. The number of spectra in each calculation should correspond to the number included in the later examination of the local retention time regions. For one-way chromatography on a collection of samples with similar chemical components at varying concentrations the same procedure is used, with the samples taking the role of the spectra in two-way chromatography. The detection limit can be chosen at various confidence levels depending on whether false positive or negative detection of minor components is most critical. The results obtained from the zero-eigenvalue distribution are more robust than those obtained by a previously developed F-test.
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    Istituto di analisi E Tecnologie farmaceutiche ed alimentari, University of Genoa, Italy (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 447-452 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Body diagonalization of core matrices in three-way principal components analysis: Theoretical bounds and simulation (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 477-494 
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    ISSN: 0886-9383
    Keywords: Three-way principal components analysis ; Core matrix ; Body diagonalization ; Lower and upper bounds ; Simulation ; Soil contamination ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In contrast with conventional PCA, a direct superposition and joint interpretation of loading plots is not possible in three-way PCA, since there may be data variance which is described by unequal components of different modes. The contributions to variance of all possible combinations of components are described in the core matrix. Body diagonalization, which is achieved by appropriate rotation of component matrices, is an essential tool for simplifying the core matrix structure. The maximum degree of body diagonality which may be obtained from such transformations is analysed from both the mathematical and simulation viewpoints. It is shown that, at least in the average case, high degrees can be expected, which makes the procedure reasonable for many practical applications. Furthermore, simulation as well as theoretical derivation show that the success of body diagonality depends on the so-called polarity of the core array. The methodology is illustrated by a three-way data example from environmental chemistry.
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    PLS fits closer than PCR (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 551-557 
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    ISSN: 0886-9383
    Keywords: Krylov sequence ; Partial least squares ; Polynomial regression ; Principal component regression ; R2 ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: PLS1 regression is generally viewed as lying in between PCR and OLS regression. Proof is given that the coefficient of determination, R2, for a PLS multivariate calibration model is at least as high as that for a PCR model with the same number of components. It appears that PLS can be linked to a correlation-weighted polynomial regression of a constant response on the eigenvalues of the covariance matrix of the predictor variables.
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    Identification of finite impulse response models with continuum regression (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 1-14 
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    ISSN: 0886-9383
    Keywords: Continuum regression ; Dynamic model identification ; Principal component regression ; Partial least squares regression ; Finite impulse response ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of continuum regression (CR) for the identification of finite impulse response (FIR) dynamic models is investigated. CR encompasses the methods of principal component regression (PCR), partial least squares (PLS) and multiple linear regression (MLR). PCR and MLR are at the two extremes of the continuum. In PCR and PLS, cross-validation is used to determine the optimum number of factors or ‘latent variables’ to retain in the regression model. CR allows one to vary the method in addition. Cross-validation then determines both the optimum method and the number of latent variables. The CR ‘prediction error surface’ - a function of the method and number of latent variables - is elucidated. The optimal model is defined as the minimum of this surface. Among the cases studied, the optimal model usually comes from the region of the continuum between PCR and PLS. Few derive from the region between PLS and MLR. It is also demonstrated that FIR models identified by CR have frequency domain properties similar to those identified by PCR.
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180070201
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    Advances in second-order calibration (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 117-130 
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    ISSN: 0886-9383
    Keywords: Calibration ; Rank annihilation ; Three-way ; Trilinear ; Bilinear ; Non-bilinear ; Net analyte signal ; MS/MS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several multivariate methods are now available for the calibration of second-order or hyphenated instruments (e.g. GC/MS). When applied to bilinear data, it has been shown that calibration can be performed in the presence of unknown interferences - a significant advantage over first-order calibration. In this paper, non-bilinear rank annihilation (NBRA), a method which has the potential of handling, second-order non-bi-linear data, is studied through theoretical analysis and computer simulation. It is found that the second-order advantage can be carried over to non-bilinear data if a property defined as net analyte rank (NAR) holds for the analyte of interest. The net analyte signal (NAS) is defined accordingly for second-order calibration and the analogy to and difference from lower-order calibration are discussed. With NAS, some analytical figures of merit such as signal-to noise ratio, selectivity, sensitivity and limit of determination can be calculated for second order calibration. An application to MS/MS data is also given.
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
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    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.1180070301
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    Representation of spectra by continuous functions (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 177-193 
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    ISSN: 0886-9383
    Keywords: Multivariate analysis ; Function space ; Coefficient space ; B-splines ; Compression ; PCA ; PLS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general framework for manipulating spectra as functions in traditional multivariate methods such as PCA and PLS is described. The functional representation is very convenient for compression, ensuring smoothness and continuity. There are two fundamentally different types of representations: (a) by functions and (b) by function coefficients. The use of coefficients is the most practical way of analysis.
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    Chemometrics for analytical chemistry - Volume I : PC-aided statistical data analysis, M. Meloun, J. Militky and M. Forina, Ellis Horwood (Series in Analytical Chemistry), Chichester, 1992, ISBN 0-13-126376-5, No. of pages: 330. Price: £65.00 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 225-225 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180070309
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    Use of the Kalman filter for multivariate calibration in a real system and its comparison with CLS and pure component calibration methods (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 267-275 
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    ISSN: 0886-9383
    Keywords: Kalman filter ; Multivariate calibration ; Condition number ; Prediction error ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The usefulness of the Kalman filter as an algorithm for calibration in a real system is shown. Results are compared with classical least squares and pure component calibration. The prediction of four priority pollutant chlorophenols in binary, ternary and quaternary mixtures was also carried out by Kalman filtering. The condition number, standard deviation and prediction error have been employed to choose the most suitable wavelength range. Comparison of the standard error of prediction in the validation set shows significant differences between the evaluated chlorophenols, the best results being obtained with Kalman multivariate calibration.
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    Graphics for linearity and selectivity and prediction diagnostics for multicomponent spectra (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 255-265 
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    ISSN: 0886-9383
    Keywords: Multicomponent calibration ; Non-linearity ; Selectivity ; Wavelength selection ; Graphical diagnostics ; Outliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modern scanning infrared reflectance/absorption spectroscopes measure absorptions or reflectance at a sequence of around 1000 wavelengths. Training data may consist of 10-100 carefully designed sample mixtures whose true compositions are either known by formulation or accurately determined by wet chemistry. In future, one wishes to predict the true composition of a newly presented sample from its spectrum. Varying compositions of a mixture of three sugars in water are used for illustration of several different graphical techniques; the spectral measurements here are near-infrared (NIR) absorbances, but there is nothing exclusively infrared about the methodology. Graphs display the adequacy of a linear explanation of absorbance variability at each wavelength by wavelength linearity plots. These highlight regions of the spectrum where non-linearities and interaction effects are substantial. By selecting out these substantially non-linear regions, one can concentrate on linear formulae for prediction with resultant robust linear modelling. Such selections are further aided by plots which identify the component sugar for which each wavelength is most selective. Such plots offer rather natural pre-screening as an alternative or supplement to the wavelength selection method of Brown.We also display prediction diagnostics (R, Rx) which on a sample-by-sample basis may diagnose a particularly unusual presented spectrum. These diagnostics are shown to have predictive import for a validation data set.
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    Multivariate exploratory data analysis and graphics: A tutorial (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 305-340 
    Details
    ISSN: 0886-9383
    Keywords: Stem & leaf display ; Histogram ; Boxplot ; Quantile plot ; Scatterplot ; Regression ; Smoothing ; 3D rotation ; Scatterplot matrix ; OMEGA strategy ; Dimension reduction ; Stability of structure ; Resampling ; Interpretation of structure ; Prediction models ; Variables selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Exploratory data analysis (EDA) is a toolbox of data manipulation methods for looking at data to see what they seem to say, i.e. one tries to let the data speak for themselves. In this way there is hope that the data will lead to indications about ‘models’ of relationships not expected a priori. In this respect EDA is a pre-step to confirmatory data analysis which delivers measures of how adequate a model is. In this tutorial the focus is on multivariate exploratory data analysis for quantitative data using linear methods for dimension reduction and prediction. Purely graphical multivariate tools such as 3D rotation and scatterplot matrices are discussed after having introduced the univariate and bivariate tools on which they are based. The main tasks of multivariate exploratory data analysis are identified as ‘search for structure’ by dimension reduction and ‘model selection’ by comparing predictive power. Resampling is used to support validity, and variables selection to improve interpretability.
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    Resolution of strongly overlapping two-way multicomponent data by means of heuristic evolving latent projections (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 15-43 
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    ISSN: 0886-9383
    Keywords: Curve resolution ; Multicomponent analysis ; Latent projections ; Local factor analysis ; Chlorophyll degradation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: High-performance liquid chromatography with diode array detection (HPLC--DAD) is used to characterize mixtures from chlorophyll a degradation experiments. Overlapping chromatographic peaks are resolved by means of the heuristic evolving latent projections (HELP) method. The HELP method is a self-modelling curve resolution method. No assumptions are made about spectral and/or chromatographic peak shape. In the first step the method establishes the real noise level in the data by use of the so-called zero-component regions. This information is used to reveal selective chromatographic information and the number of chemical species at every retention time in unresolved chromatographic peaks. Utilising the selective chromatographic regions in combination with the zero-concentration windows, unique resolution into concentration profiles and spectra of the pure chemical species is accomplished. HPLC-DAD data from six chlorophyll a degradation experiments were analysed. Consistent results were obtained even with very similar spectra for six or seven overlapping chemical components.
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    Improvements to the classification performance of RDA (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 99-115 
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    ISSN: 0886-9383
    Keywords: Classification ; Appreciation function ; Regularized discriminant analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Regularized discriminant analysis has proven to be a most effective classifier for problems where traditional classifiers fail because of a lack of sufficient training samples, as is often the case in highdimensional settings. However, it has been shown that the model selection procedure of regularized discriminant analysis, determining the degree of regularization, has some deficiencies associated with it. We propose a modified model selection procedure base on a new appreciation function. By means of an extensive simulation it was shown that the new model selection procedure performs better than the original one. We also propose that one of the control parameters of regularized discriminant analysis be allowed to take on negative values. This extension leads to an improved performance in certain situations. The results are confirmed using two chemical data sets.
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    Conference announcement: 1993 Gordon Research Conference on statistics in chemistry and chemical engineering (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 149-150 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/cem.1180070208
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    Finding suspected causes of measurement error in multivariate environmental data (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 165-176 
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    ISSN: 0886-9383
    Keywords: Measurement error ; Outliers ; Environmental ; Quality control ; Multivariate kurtosis ; Generalized distance ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Environmental data are usually multivariate, with the variables conforming to some correlation structure. Occasionally, measurements which do not conform in structure or magnitude may occur in one or more variables. It is important (1) to characterize these discordancies in terms of the disturbed variables and the direction and magnitude of the anomalous error and (2) to associate each discordant observation with a specific cause of measurement error in order to prevent further mismeasurement. We describe a procedure for identifying suspected causes of discordant observations in otherwise multinormal data sets. Variables are assigned to groups, each of which is associated with a specific cause of measurement error. Discordant observations are identified with the generalized distance test or the multivariate kurtosis test. Suspected causes of measurement error are identified by repeating the tests with one of the groups of variables omitted in each analysis. The procedures are evaluated with simulated data sets having a correlation structure similar to that of a large environmental data set.
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    The geometry of multivariate object preprocessing (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 393-425 
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    ISSN: 0886-9383
    Keywords: Preprocessing ; Closure ; Normalization ; Ratioing ; Constant sum transformation ; Constant length transformation ; Maximum value transformation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometric properties of three common object-preprocessing transformations (constant sum, or closure; constant length, or normalization; and maximum value, or ratioing) are investigated. An argument is made for using absolute values in the constant sum and maximum value transformations. In general, each transformation distorts the shape and dimensionality of patterns in the data: transformed data lie on (C-1)-dimensional surfaces in the original C-dimensional space. A data set that has been closed by one of these transformations can be reopened if a vector containing the constant sums, constant lengths or maximum values of the original objects was retained. Transformed data sets may be freely interconverted among these three transformations without the loss of information.
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    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.1180070601
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    Statistical thinking and technique for QSAR and related studies. Part I: General theory (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 455-475 
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    ISSN: 0886-9383
    Keywords: Biological activity ; Cross-validation ; Exchangeability ; Molecular descriptors ; Prediction ; Relationship ; Structure ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two parts of this paper form a critique of a variety of statistical techniques of actual or potential use in quantitative structure-activity relationship (QSAR) studies and related fields. Part I explores the statistical thinking that is needed to underpin those techniques. Emphasis as placed on (a) the role of ‘exchangeability’ as an alternative to unrealistic statistical modelling and (b) the use of cross-validation to limit self-deception in the use of any particular technique. The problem of the almost unlimited range of molecular descriptors is seriously addressed. (Part II provides a concise critical review of methods-some well-established and some new.)
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    Effect of standardization on fragment-based measures of structural similarity (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 543-550 
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    ISSN: 0886-9383
    Keywords: Fragment occurrence data ; Molecular similarity ; Similarity searching ; Standardization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Substructural fragment occurrence data are widely used as the basis for measures of inter-molecular structural similarity. This paper investigates the effect of standardization on the effectiveness of such measures using eight data sets for which both structural and biological activity data are available. Eight different standardization methods are studied and it is shown that there is no significant difference in the effectivenesses of the various methods; accordingly, any of them can be used for the calculation of intermolecular structural similarity.
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    Quantitation of urapidil and its metabolites in human serum by high performance liquid chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 224-229 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Pharmacokinetics ; Quantitation in human serum ; Antihypertensive agents ; Ebrantil ; Urapidil ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The antihypertensive agent urapidil (Ebrantil Byk-Gulden, Konstanz) can be reliably quantitated with three metabolites in human serum using high performance liquid chromatography. Serum is alkalinized and extracted with ethyl acetate. The organic phase is back-extracted with diluted acid. An aliquot is sampled automatically and chromatographed in an optimized combination of mobile and stationary phase. UV-detection at 273 nm allows a quantitation limit of 5 ng/ml for all analytes. Precise handling of exact volumes facilitates external calibration. The coefficient of variation for spiked samples is less than 5% within and less than 7% between studies. Application of the method to experimental and clinical pharmacokinetic studies of urapidil is illustrated.
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    Non-aqueous ion exchange chromatography, an alternative to buffered silica gel (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 256-258 
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    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Non-aqueous ion exchange ; Abietanoic diterpenoids ; Coleons, royleanones ; Quinone methides, hydroxyquinones ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for the HPLC separation of moderately acidic, dehydrated, and multi-oxygenated diterpenoids, compounds which hitherto could not be handled by HPLC. It is based on chemically bonded silica strong cation exchangers in the protonated form, using organic solvents of the full polarity range as eluents. Thus a stable and easy-to-regenerate substitute for buffered silica gel is obtained.
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    Contemporary practice of chromatography. C. F. Poole and S. A. Schuette, Elsevier Science Publishers, Amsterdam, New York, 708 pp., $61.25, 1984 (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 320-320 
    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.1240080616
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    Cold trap/reinjection interface for two-dimensional gas chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 332-336 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Packed columns ; Two-dimensional system ; Multidimensional system ; Deans switching ; Cold trap ; Reinjection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The construction and evaluation of an interface for two-dimensional gas chromatography is described. The interface consists of commercially available components and is attachable to available gas chromatographs without any major modifications. The interface has been constructed so as to permit “heartcutting” as well as solute band concentration. Trapping is performed in a simple cold trap of fused silica. Flow switching is accomplished by Deans switching. Factors of the over-all chromatographic performance are examined.
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    Assessment of the results from data processing systems using a digital chromatogram simulator (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 347-355 
    Details
    ISSN: 0935-6304
    Keywords: Simulation of chromatograms ; Data processing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A digital chromatogram simulator has been used to evaluate the performance of data handling systems. The simulator can synthesize chromatograms with any desired shape from a library of peaks based on real peak shapes. Once generated, the chromatograms can be reproduced exactly any number of times.The algorithms used in data handling systems have a significant effect on the results they produce. An object of this work was to examine how well the true size of a peak was reported when the peak was detected overlapping with other peaks. A series of experiments was therefore performed in which peaks were overlapped by different amounts and in different situations. The reported results from the data systems were compared with the results which would have been reported had the peaks been fully resolved. A significant difference was found between the overlap results and the fully resolved results, which did not have a linear relationship with the parameters tested.The chromatogram simulator was found to be a powerful tool in assessing the performance of the data systems. It offers a valuable means of evaluating the quality of the results produced by these systems.
    Additional Material: 16 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080706
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    Modern liquid chromatography of Macromolecules. B. G. Belenkii and L. Z. Vilenchik, Elsevier, 432 pp (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 369-369 
    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.1240080712
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    HPTLC separation and determination of cobalt, copper and nickel as diethyldithiocarbamates (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 366-367 
    Details
    ISSN: 0935-6304
    Keywords: Thin-layer chromatography, HPTLC ; Quantitative analysis ; Metallic complexes ; Diethyldithiocarbomates ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080711
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    Column switching applied to capillary gas chromatography/fourier transform infrared spectroscopy (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 385-387 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Column switching ; Fourier transform infrared spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A dual oven gas chromatograph incorporating a micro, mechanical switching valve has been interfaced to an FTIR spectrometer. With this system, each oven can be operated with independent temperature control. Complete choice of the columns' type and capacity gives flexibility in the separation prior to spectroscopic evaluation. An application which demonstrates some of the advantages of column switching in GC/FTIR is presented. Minor sample components have been successfully analyzed by heart-cutting the appropriate section of the separation from a high to a low capacity column. In this way, the dynamic range of the technique is effectively increased while an efficient chromatographic inlet to the FTIR is maintained.
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    Total steroid profiling with capillary GC. Details on sample preparation (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 400-403 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Capillary columns, FSOT ; Steroid profiling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The accuracy and reproducibility of steroid and steroid conjugate determinations using capillary GC are evaluated. It is possible to analyze many unconjugated steroids, steroid sulfates, and some steroid glucuronides simultaneously, simply by using group fractionation based on successive hydrolysis and solvent extraction steps. However, a reliable determination of corticosteroid glucuronides can only be obtained after previous isolation of the glucuronides as a group, with ion exchange chromatography. In complex chromatograms, the combined use of nitrogen specific detection and flame ionization detection facilitates peak identification.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080808
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    Capillary GC of triglycerides in fats and oils using a high temperature phenylmethylsilicone stationary phase, part I (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 415-422 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillaries ; High-temperature phases ; Triglyceride analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The analysis of triglycerides on FSOT columns coated with a phenylmethylsilicone gum opens up new perspectives in fat and oil characterization. On phenylmethylsilicone, besides a “carbon number” or CN separation, the triglycerides are also separated according to the different combinations of saturated and unsaturated fatty acids in the triglycerides.
    Additional Material: 20 Ill.
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    Modification of a packed GC injector to a versatile capillary injector (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 436-439 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Capillary columns ; Large-volume injection onto capillary columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modification of a packed GC injector to a capillary injector is presented using a simple device which is connected to the GC column by an adsorption-free connector. It permits injections of large sample volumes up to 500 μl hexane solutions on normal 0.3 mm i.d. capillary columns. No special requirements for the stationary phase are necessary. Involatile residues remain inside the device which can be exchanged easily. High performance of separation and quantification is achieved.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080816
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    High resolution gas chromatographic determination of permanent gases with a helium ionization detector (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 456-458 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica and glass capillary columns ; Helium ionization detector ; Trace gas analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The capability of the helium ionization detector (HID) to operate in connection with capillary columns for trace gas analyses has been evaluated. Two different capillary columns were considered: a PLOT fused silica column with molecular sleve and a thick film WCOT glass column with PS-255. The determination of trace impurities in gases can be achieved with evident advantages over classical adsorption columns, even using a split injection system. Direct on-column injections also have been investigated with promising results.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080820
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    Application of capillary gas chromatography with electron capture detection and split-splitless injection to the evaluation of volatile halogenated hydrocarbon removal using hydrogen peroxide after break-point chlorination in drinking water treatment (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 450-455 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Split-splitless injection ; Drinking water treatment ; Helogenated hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we report a way to evaluate the removal of volatile halogenated hydrocarbons formed after break-point chlorination in the Arno river raw water at the Mantignano Utility, Florence, Italy, following dechlorination by hydrogen peroxide. The removal evaluation is performed by GC-ECD on fused silica capillary columns with split-splitless injection on n-pentane extracts and by other analytical techniques such as UV254 absorption, TOC and TOX. Both laboratory and pilot plant data on Arno river raw water are reported and discussed.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080819
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    GC analysis of hydrocarbons in sedimentary rocks using a commercial thermodesorption unit as injection device (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 267-269 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Capillary columns ; Organic geochemistry ; Thermodesorption/cold trap injection ; Petroleum hydrocarbons in sedimentary rocks ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080510
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    Masthead (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985) 
    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.1240080601
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    Comparative chemical analysis of commercial creosotes and solvent refined coal-II materials by high resolution gas chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 283-289 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Microbial mutagenicity ; Solvent refined coal ; Creosote oils ; Polyaromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The chemical composition of a commercially available creosote was compared to a direct coal liquefaction product, i.e., solvent refined coal-II fuel oil blend (SRC-II FOB) using high resolution gas chromatography (HRGC). In addition, hydrogenated products of these materials were studied. Samples were fractionated by chemical class on neutral alumina. Those fractions previously shown to be the most mutagenic and tumorigenic in laboratory bioassays of coal-derived materials were analyzed and compared by HRGC and gas chromatography/mass spectrometry (GC/MS). Individual components were tentatively identified and quantitated. Although similar chemical components were present in the creosote and SRC-II FOB fractions studied, the creosotes had higher concentrations of heavy molecular weight materials and a lower ratio of alkylated to parent polycyclic aromatic compounds than the coal liquefaction products. The creosote samples also had a significantly higher concentration of components which eluted in the polycyclic aromatic hydrocarbon (PAH) chemical class fraction. Amino-substituted PAH were present in both nonhydrogenated coal liquid and creosote materials. The creosote and SRC-II FOB crudes and nitrogen-containing polycyclic aromatic compound (NPAC) chemical class fractions expressed similar microbial mutagenicity. Based on chemical analysis data, the predicted tumorigenic potency of the creosote in laboratory bioassay systems would be equivalent to or greater than the SRC-II FOB.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080603
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    To the editors (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 308-308 
    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.1240080611
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    Product news (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 627-628 
    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.1240080931
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    Study of peak profiles in nonlinear gas chromatography: Application to the peak distortions observed with overloaded capillary columns (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 591-595 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Capillary columns ; Elution profiles ; Sorption effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The elution profiles observed with overloaded capillary columns are well described by a four-parameter theoretical model derived from the basic mass balance equations which relies on an expansion of the partition isotherm to the second term and takes the sorption effect into account. The reliability of the model is demonstrated by the fact that the peak leaning coefficient obtained from a least squares fit of the model to the experimental peak is in good agreement with that obtained from the variation of peak height with retention time at peak maximum. The coefficeint of apparent axial dispersion is independent of sample size and can be used to characterize the plate height at zero concentration of an overloaded capillary column.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080923
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    Temperature programmed retention indices: Calculation from isothermal data. Part 1: Theory (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 607-610 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Temperature programmed retention indices ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Direct conversion of isothermal to temperature programmed indices is not possible. In this work it is shown that linear temperature programmed retention indices can only be calculated from isothermal retention data if the temperature dependence of both the distribution coefficients and the column dead time are taken into account.Procedures are described which allow calculation of retention temperatures and from these, accurate programmed retention indices. Within certain limits the initial oven temperature and programming rate can be chosen freely. The prerequisite for this calculation is the availability of reliable isothermal retention data (retention times, retention factors, relative retention times, or retention indices) at two different temperatures for one column.The use of compiled isothermal retention indices at two different temperatures for the calculation of retention temperatures and thus temperature programmed indices is demonstrated. For the column for which programmed retention indices have to be determined, the isothermal retention times of the n-alkanes and the column dead time as a function of temperature have to be known in addition to the compiled data for a given stationary phase.Once the programmed retention indices have been calculated for a given column the concept allows the calculation of temperature programmed indices for columns with different specifications. The characteristics which can be varied are: column length, column inner diameter, phase-ratio, initial oven temperature, and programming rate.
    Additional Material: 2 Tab.
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    Masthead (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985) 
    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.1240081001
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    A study of some deactivation methods for fused silica capillary columns by CP-MAS NMR and capillary gas chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 664-672 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; CP-MAS NMR ; Deactivation methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effect of deactivating a fused silica surface by silylation with 1,1,3,3-tetraphenyl-1,3-dimethylilazane (TPDMDS), triphenylsilylamine (TPSA), and octamethylcyclotetrasiloxane (D4) and by polydimethylsiloxane degradation (PSD) is studied. Rehydrated, dried, and deactivated Cab-O-Sil M5 samples are used as model materials for 29Si CP-MAS NMR analysis.At about 350 °C, TPDMDS yelds mainly diphenylmethylsiloxysilane, dimethyldisiloxysilane, and triphenylsiloxysilane groups. TPSA yields phenyltrisiloxysilane, diphenyldisiloxysilane, and triphenylsiloxysilane groups. At 400°C, the products formed initially are eventually replaced by methyltrisiloxysilane or phenyltrisiloxysilane groups, while a substantial number of silanol groups still remains. The possible consequences for wettability are discussed.D4 reacts with Cab-O-Sil even at 200°C, but a large number of silanol groups remains. This number decreases gradually at higher temperatures and becomes negligible above 400°C. The formation of methyltrisiloxysilane groups, which starts at 425°C, is predominant at 490°C.
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    Chromatography calendar (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 691-691 
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    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.1240081010
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    Simple and versatile trapping and reinjection technique for capillary columns (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 696-697 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Trapping volatiles ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240081013
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    Editorial (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 704-704 
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    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.1240081102
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    HPLC on pentafluorobenzamidopropyl silica gel (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 362-363 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Normal and reversed phase ; Pentafluorobenzamidopropyl silica gel ; Donor-acceptor complexes ; Aromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080709
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    Masthead (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985) 
    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.1240080801
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    Modified GC-phases for the enantiomeric separation of optically active compounds: Crosslinking experiments with polymeric chiral compounds (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 391-394 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Capillary columns ; Crosslinking ; Enantiomeric separation ; Polymeric chiral phases ; Polysiloxane skeleton ; Polyethylene glycol skeleton ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Crosslinking experiments for immobilization of the well-known chiral stationary phases XE 60-L-valine-(S)- and XE 60-L-valine-(R)-α-phenylethylamide within capillary columns have been successfully carried out. Crosslinking was also obtained with mixtures of the chiral compound acrylyl-L-valine-(S)-α-phenylethylamide and the polyethylene glycol Carbowax 20M. Immobilization of 75% to 90% was achieved by crosslinking the polymeric chiral phases, but sometimes up to 100% of these phases remained within the columns after the usual subsequent solvent treatment. The crosslinking of Carbowax 20M with acrylyl-L-valine-(S)-α-phenylethylamide led to a chiral polymer of a polarity different from that of the common siloxane type chiral phases.
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    Capillary zone electrophoresis: Effect of physical parameters on separation efficiency and quantitation (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 407-411 
    Details
    ISSN: 0935-6304
    Keywords: Electrophoresis ; Electroosmosis ; Borosilicate, fused silica, and teflon capillary columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Separation efficiency in capillary zone electrophoresis was examined as a function of capillary length and diameter as well as solute concentration for a borosilicate glass capillary/phosphate buffer system. Electroosmotic flow coefficients in borosilicate, fused silica, and teflon capillaries were measured over the useful operating pH range of 3-8 at constant applied power (0.333 W). Sample introduction by a simple, low-dispersion electromigration method was found to be a reliable procedure for solute quantitation.
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    Automatic simulated distillation of heavy petroleum fractions up to 800°C TBP by capillary gas chromatography. Part I: Possibilities and limits of the method (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 771-781 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Simulated distillation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The characterization of heavy petroleum fractions is essential for the design and improvement of cracking plants converting heavy feedstock into valuable “white” products. Conventional simulated distillation methods using packed columns are unsuitable for this purposes, being limited to boiling points up to about 600°C. The method presented is able to cover a boiling points interval ranging from about 150°C up to around 800°C. It employs a short, nonpolar, highly thermostable capillary column routinely operated at temperatures around 430°C. The analytical system is based on a high temperature versions of a fully automatic, capillary dedicated gas chromatograph. The experimental data demonstrate that cold on-column injection is the sole sampling system suitable for such heavy compounds. The conversion of the retention times into boiling points, based on the use of low molecular weight polyethylenes, is extremely reliable, as demonstrated by the excellent retention time reproducibilities. The lower part (up to 550-600°C TBP) of the boiling point distribution curves of heavy petroleum fractions obtained on capillary columns fits well with the corresponding distribution curves based on packed column data. For the petroleum fractions fully eluted from the column the quantitative results obtained either using internal standards or by direct processing of the elution curves are in excellent agreement (less than 0.3 weight% differences). The method has been applied to the determination of the true boiling points corresponding to short path vacuum distillation (DISTACT) cut points over 300°C.
    Additional Material: 18 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240081113
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    Analysis of petroleum fractions by on-line micro HPLC-HRGC coupling, involving increased efficiency in using retention gaps by partially concurrent solvent evaporation (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 601-606 
    Details
    ISSN: 0935-6304
    Keywords: Coupled HPLC-GC ; Retention gap ; Partially concurrent solvent evaporation ; Gasoline ; Group-type separation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two-dimensional chromatography of gasoline by on-line coupled HPLC-HRGC, as described in this paper, allows separate GC analysis of paraffins and aromatics. The GC system contains a retention gap of only 10 m length for introducing HPLC fractions of 100 μl volume. This becomes possible through evaporation of part of the solvent during introduction of the HPLC eluent. This “partially concurrent solvent evaporation” technique allows transfer of large volumes of HPLC eluent into relatively short retention gaps, maintaining the full efficiency of the solvent effects in reconcentrating the bands of the early eluted solutes.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080925
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    Chromatography calendar (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 625-626 
    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.1240080930
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    The role of organosilicon chemistry in the preparation of capillary columns for gas chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 632-650 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240081002
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    Micro-HPLC 1: Linear “breakthrough-gradients” using the discontinuous interface between eluents in a packed gradient-generator column (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 659-664 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, LC ; Packed micro columns ; Breakthrough gradients ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new approach is described for micro-HPLC for generating nearly linear gradients in the 40 to 550 μl volume range. These “linear” gradients have a straight line middle portion with a gentle curved onset of the gradient andd rapid attainment of the final 100% composition. Such “breakthrough-gradients” are produced by the interface between weak and strong eluent when a small (3 × 0.46 cm) packed “gradient-generator” column is switched abruptly from weak to strong eluent. The model system described here, without an analytical column, shows gradients from weak eluent (water) to strong eluent (modele with water plus acetone) using a 12-port high pressure valve to 1) vent the “flush” eluent, and simultaneously 2) begin the gradient and 3) make the sample injection.The volume of the gradient can be changed in two ways. If the breakthrough-generator is packed with very large (300 to 1600 μm nonporous particles, the gradient volume is nearly independent of the flush flow rate. The flush flow is used to quickly move the breakthrough-interface to the head of the micro-HPLC column. However, the gradient volume can be increased by using larger solid particles in the gradient-generator column because of increased eddy diffusion. If the gradient-generator is packed with porous particles (75-150 μm), the gradient volume can be changed over a broad range by simply changing the flush flow rate. This simple control over the gradient volume is due to the increased mass transfer of weak eluent out of the porous particles into the strong eluent at higher flush flows.The breakthrough-interface gradient-generator column approach provides the following advantages for micro-HPLC: - Gradient volumes can be readily varied over the micro-HPLC range 40-550 μl.- Gradient are linear with smooth and rapid onset of intial and final concentrations.- Gradient are produced inexpensively with a single high-pressure precision pump.- Gradient can be automated with a timer and single 12-port valve that provides both column regeneration and sample injection.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240081004
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    A device for monitoring the static coating of capillary columns for gas-liquid chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 693-694 
    Details
    ISSN: 0935-6304
    Keywords: Gas-liquid chromatography, GLC ; Capillary columns ; Static coating ; Monitoring device ; 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.1240081011
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    In-product jojoba determination using anticircular high performance thin layer chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 19-22 
    Details
    ISSN: 0935-6304
    Keywords: Thin layer chromatography, HPTLC ; Anticircular mode ; Cosmetic emulsions ; Jojoba wax ester quantitation ; Triglyceride quantitation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Cosmetic creams were analyzed for their content of jojoba wax and shea fat using anticircular HPTLC, a fast, precise, and reliable method. After optimization of the solvent system (petrol ether/diethyl ether) for the separation of jojoba wax and shea fat, the spots were visualized with phosphomolybdic acid by the “dip-in” technique, subsequently heated, and finally recorded by scanning with a densitometer at 546 nm. Results showed that one particular concentration range gives an optimum correlation between calibration curves and sample evaluations.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080105
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    Chemical transformation to avoid interference in the analyses of DDT-type compounds and polychlorinated biphenyls in medicinal plants (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 30-31 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Glass packed columns ; Glass capillary columns ; Interference ; Medicinal plants ; DDT-residues ; PCB-residues ; 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.1240080108
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    Masthead (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985) 
    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.1240080101
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    Analysis of dust and surface swab samples for octachlorodibenzo-p-dioxin and heptachlorodibenzo-p-dioxins by fused silica capillary GC with EC detection (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 12-19 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Electron capture detection ; Octachlorobenzo-p-dioxin ; Heptachlorobenzo-p-dioxin ; Polychlorinated dibenzofurans ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for the analysis of contaminated building dust samples and surface swab samples for octachlorodibenzo-p-dioxin (OCDD) and heptachlorodibenzo-p-dioxins (HpCDDs). The samples were analyzed by fused silica capillary GC combined with electron capture detection. Analysis was preceded by a short HPLC cleanup step designed to remove polychlorinated biphenyls (PCBs) and other compounds that might interfere. The method was found to work successfully on surface swab and dust samples known to contain PCBs, OCDD, and HpCDDs. The overall recovery of the analysis procedure for OCDD was found to be approximately 80%. The detection limit for the method was sample dependent, but for one typical set of surface swab samples was 0.2 μg/m2 of OCDD.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080104
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    Product news (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 102-103 
    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.1240080216
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    Analysis of gases containing inorganic and organic compounds using a combination of a thick-film capillary column and a packed adsorption column (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 112-118 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Packed absorption columns ; Thick liquid phase films ; Natural, refinery, and reactor gas analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A gas chromatographic system consisting of one multiport valve, two (hot-wire and flame-ionization) detectors and two analytical columns (one thick-film capillary and one packed adsorption column) is used for the analysis of gas samples containing a number of inorganic compounds (hydrogen, argon, oxygen, nitrogen, carbon monoxide, and carbon dioxide) and organic compounds. Examples include samples containing hydrocarbons up to n-nonane and benzene and toluene. The system also permits the analysis of more complicated samples containing, for example, alcohols, in addition to hydrocarbons.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080302
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    Analysis of natural gas by micro packed capillary column gas chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 143-143 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Chromosorb 102 ; C1—C6 Hydrocarbons ; CO2 and H2S ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080308
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    Slurry packing of high performance columns for liquid chromatography. Part 2. The effect of pressure (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 148-149 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Slurry packing ; 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.1240080311
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    Recovery of proteins in high performance ion exchange chromatography (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 154-155 
    Details
    ISSN: 0935-6304
    Keywords: High performance ion-exchange chromatography ; Recovery of proteins ; TSKgel DEAE-5PW and SP-5PW ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240080314
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    Chromatography calendar (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 158-162 
    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.1240080316
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    Study of salt in gel filtration of proteins on TSKgel G3000SW (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 78-79 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Gel filtration of proteins ; Protein-support interaction ; TSKgel G3000SW ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080206
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    High performance liquid chromatographic method for 2,3-dinor-6-keto-prostaglandin F1α (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 88-89 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; High speed HPLC ; Profiling ; Prostaglandins ; 2,3-Dinor-6-keto-prostaglandin F1α ; 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.1240080210
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    Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 230-242 
    Details
    ISSN: 0935-6304
    Keywords: High resolution gas chromatography, GC ; Fused silica wall-coated open tubular columns ; Dual column analysis ; Retention indices ; “Delta I-pt” effect ; Shale-derived fuels ; Petroleum-derived fuels ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Overlapping chromatographic peaks of components from different hydrocarbon classes can be disengaged by exploiting their shifts in relative retention behavior with changes in linear rates of programmed temperature. Many co-eluting species in complex chromatograms of shale- and petroleum-derived jet fuels can be resolved without varying stationary phase, column length, or initial column temperature.Retention indices were simultaneously determined on two bonded-phase, fused silica capillary columns of slightly different polarities at three different linear programmed temperature rates. For certain hydrocarbon types, no change in index values was observed with an alteration in programming rate. However, the indices of other hydrocarbon classes shifted uniformly with programmed temperature rates on each of the two stationary phases. When applied, this phenomenon could help resolve coeluting members of different or even the same hydrocarbon type and elucidate their probable structure. The overall precision of the retention indices, i.e., the mean standard deviation at the 95% confidence levels, was less than ±0.13 for either column at any of the three programming rates. Since the above technique is automated, it could also be a useful screening tool to search for specific hydrocarbons in a myriad of unknown components of a complex hydrocarbon mixture.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240080504
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    Editorial (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 169-169 
    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.1240080402
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  • 98
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    Simulated distillatin of atmospheric residues using short pyrex capillary columns (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 193-195 
    Details
    ISSN: 0935-6304
    Keywords: Atmospheric residue ; Capilary columns ; Gas chromatography ; Pyrex ; Simulated distillation (SIMDIS) ; 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.1240080409
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    Chromatography calendar (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 200-208 
    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.1240080413
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    High resolution gas chromatographic analysis of monocyclic terpene alcohols (1985)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 301-302 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Glass capillary columns ; Kovats retention indices ; Monocyclic terpene alcohols ; 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.1240080607
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