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  • Analytical Chemistry and Spectroscopy  (2,371)
  • ASTROPHYSICS  (1,534)
  • EARTH RESOURCES AND REMOTE SENSING
  • 1995-1999  (1,956)
  • 1985-1989  (2,355)
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  • 1995  (1,956)
  • 1986  (2,355)
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  • 1995-1999  (1,956)
  • 1985-1989  (2,355)
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  • 1
    Electronic Resource
    Electronic Resource
    Editorial (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 1-2 
    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.1180090102
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  • 2
    Electronic Resource
    Electronic Resource
    Deconvolution algorithms for instrumental applications: A comparative study (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 3-20 
    Details
    ISSN: 0886-9383
    Keywords: Deconvolution algorithms ; Instrumental analysis ; Spectrometry ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Deconvolution algorithms for measurand reconstruction are considered. Their metrological and numerical properties are briefly characterized. Six algorithms most frequently used for instrumental applications are selected for closer analysis. Their comparative study is based on the use of spectrometric-type synthetic data, calorimetric-type synthetic data and spectrometric real-world data. Conclusions concerning computational complexity and accuracy of the compared algorithms as well as their metrological applicability are drawn.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090103
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  • 3
    Electronic Resource
    Electronic Resource
    FT-NIR Atlas, Michael Buback and Hans Peter Vogele, VCH, Weinheim, 1993, ISBN 3-527-28567-9, iv + 1067 pp., hardcover DM 880 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 67-68 
    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.1180090107
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  • 4
    Electronic Resource
    Electronic Resource
    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    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.1180090201
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  • 5
    Electronic Resource
    Electronic Resource
    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    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.1180090301
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  • 6
    Electronic Resource
    Electronic Resource
    Application of procrustean methods to mid-and near-infrared spectral data (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 125-135 
    Details
    ISSN: 0886-9383
    Keywords: Procrustean analysis ; FT-IR spectroscopy ; NIR spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Procrustean methods allow the fitting of a given matrix to another given matrix observed on the same objects. In the traditional approach orthogonal constraints are imposed upon the transformation matrix, whereas in the alternative approach Procrustean analysis may be performed without such constraints. The two methods (with and without constraints) were compared on data dealing with mid- and near-infrared spectra of oil. The aim was to reconstruct the mid-infrared spectral information using data from the near-infrared spectra. Unconstrained Procrustean analysis proved to be the more efficient for both the calibration and verification sets. Furthermore, the analysis of the transformation matrix between the two infrared ranges made it possible to indicate wavelengths and wave numbers corresponding to the same chemical groups.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090204
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  • 7
    Electronic Resource
    Electronic Resource
    A combined theory for PCA and PLS (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 91-123 
    Details
    ISSN: 0886-9383
    Keywords: H-principle ; PCA ; PLS regression ; latent variable models ; quadratic models ; sensitivity analysis ; outlier tests ; prediction variances ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present here an algorithmic approach to modelling data that includes principal component analysis (PCA) and partial least squares (PLS). In fact, the numerical algorithm presented can carry out PCA or PLS. The algorithm for linear analysis and extensions to non-linear analysis applies to both PCA and PLS. The algorithm allows for combination of PCA and PLS types of models and therefore extends modelling to new types of models that involve combination of regression models and ‘selection of variation’ models, which is the idea of PCA-type models. The fact that the algorithm carries out both PCA and PLS shows that PCA and PLS are based on the same theory. This theory is based on the H-principle of mathematical modelling. The algorithm allows tests for outliers, sensitivity analysis and tests of submodels. These aspects of the algorithm are treated in detail. We compute various measures of sizes, e.g. of components, of the covariance matrix, of its inverse, etc. that show how much the algorithm has selected at each step. The analysis is illustrated by data from practice.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090203
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  • 8
    Electronic Resource
    Electronic Resource
    Pattern recognition analysis of near-infrared spectra by robust distance method (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 169-178 
    Details
    ISSN: 0886-9383
    Keywords: minimum volume ellipsoid (MVE) estimators ; robust distance method ; pattern recognition ; Hotelling's T2 statistics ; near-infrared spectra ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for pattern recognition analysis of near-infrared spectra has been developed using robust distances determined by minimum volume ellipsoid (MVE) estimators of multivariate location and scatter. Classical methods such as the Mahalanobis distance method often fail in the presence of a moderate number of outliers in a training data set, while robust distance methods can tolerate a considerably larger proportion of outliers in a training data set Outliers can be detected by their relatively large robust distances and can be excluded from a training set without a priori knowledge of the nature of the data set. In this paper the properties of a robust distance method are examined using near-infrared spectra of sulfamethoxazole and mixtures with its major degradation products, sulfanilic acid and sulfanilamide. The robust distance method successfully detected unacceptable samples (71.4%-89.3% (α = 0.05) or 78.6%-92.9% (α = 0.10)) even when they were inadvertently included in the training data set.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090304
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  • 9
    Electronic Resource
    Electronic Resource
    Data analyses or problem formulations? (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 226-228 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090309
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  • 10
    Electronic Resource
    Electronic Resource
    Expression of the reference value for proficiency tests (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 197-209 
    Details
    ISSN: 0886-9383
    Keywords: proficiency test ; true value ; homogeneity robust statistic ; standard ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Profficiency tests raise two types of problems: (i) the homogeneity of a sample must be carefully checked before using it as a reference material; (ii) it is necessary to define a conventional reference value (RV) in order to rank participants. Since these topics are poorly addressed in the literature, a reference material was specially prepared in order to propose a procedure for verifying homogeneity and to establish whether the algorithms classically used to compute the conventional true value have an influence on the conclusion of the test.The homogeneity of the sample was not perfect and univariate and multivariate techniques were used to demonstrate some analytes can be suspected as heterogeneous. However, this was considered adequate for introducing the sample in a large proficiency test organized between four laboratory associations which regularly perform such tests. Altogether more than 3000 measurements were collected and eight algorithms were applied to compute the RV on 14 analytes. Thus is was possible to demonstrate that some of these algorithms are better adapted than others. It is also obvious that some analytes are better suited to proficiency testing.It can be concluded from this work that some effort towards standardization would be profitable to check homogeneity or to compute the RV, especially since the economic weight of proficiency testing is becoming even more important with the development of certification accreditation.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090306
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  • 11
    Electronic Resource
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    Interactive variable selection (IVS) for PLS. Part II: Chemical applications (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 331-342 
    Details
    ISSN: 0886-9383
    Keywords: partial least squares (PLS) ; variable selection ; IVS-PLS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: With the aim of developing PLS models with improved predictive properties, an interactive variable selection (IVS) approach for PLS regression was introduced in Part I of this series. IVS-PLS is based on a dimension-wise selective removal of single elements in the PLS weight vector w. IVS uses cross-validation (CV) as a guiding tool. The present paper illustrates the use of IVS-PLS on both simulated data and real examples from chemistry. In the first example, spectrophotometric data were simulated according to an experimental design. The objective was to see how IVS-PLS was influenced by different levels of noise in X and Y and by the number of predictor variables (K). The results of the modelling are shown as response surfaces. In addition, four real examples were modelled by the IVS-PLS technique. The real data sets were chosen to reflect different types of data from chemistry. For each example a comparison of ‘prediction error sum of squares’ (PRESS) between IVS-PLS and classical PLS is madeFor most of the examples containing many predictor variables IVS-PLS shows an improvement in predictive properties over classical PLS. Also, improvements for IVS-PLS2 (modelling of more than one y-variable) models were found. For data sets with a moderate number of variables the influence of the IVS method becomes less pronounced.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090502
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  • 12
    Electronic Resource
    Electronic Resource
    An extended strategy for exploratory multivariate image analysis including noise considerations (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 389-409 
    Details
    ISSN: 0886-9383
    Keywords: multivariate image analysis ; principal component analysis ; exploratory data analysis ; projection in multivariate space ; graphical visualization ; noise ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multivariate image analysis (MIA) is a powerful tool for many image segmentation and classification problems, but the interpretation and understanding of the original and resulting multidimensional (multivariate) data are not always easy. A strategy for MIA has been proposed which describes its usage on multivariate images for segmentation tasks. MIA starts with principal component analysis (PCA) and then continues with interactive analysis of the output from PCA. In this paper a number of extensions to MIA are proposed. The extensions are the suggestion to incorporate preprocessing of the multivariate image in MIA, the suggestion to use synthetic multivariate image models which create a clear-cut situation, and new visualization tools which improve the interactivity and understanding of the results. Extended MIA is applied on synthetic multivariate image data simulating a possible application with large noise, positron emission tomography (PET). As a result of the interactive analysis, suggestions for preprocessing emerge. The developed methodology for handling the noise is then applied on real PET image data with good results.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090506
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  • 13
    Electronic Resource
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    A correlation principal component regression analysis of NIR data (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 21-29 
    Details
    ISSN: 0886-9383
    Keywords: Near-infrared absorbance ; Partial least squares ; Principal component regression ; Root-mean-square error of prediction ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of principal component regression (PCR) as a multivariate calibration method has been discussed by a number of authors. In most situations principal components are included in the regression model in sequence based on the variances of the components, and the principal components with small variances are rarely used in regression. As pointed out by some authors, a low variance for a component does not necessarily imply that the corresponding component is unimportant, especially when prediction is of primary interest. In this paper we investigate a different version of PCR, correlation principal component regression (CPCR). In CPCR the importance of principal components in terms of predicting the response variable is used as a basis for the inclusion of principal components in the regression model. Two typical examples arising from calibrating near-infrared (NIR) instruments are discussed for the comparison of the two different versions of PCR along with partial least squares (PLS), a commonly used regression approach in NIR analysis. In both examples the three methods show similar optimal prediction ability, but CPCR performs better than standard PCR and PLS in terms of the number of components needed to achieve the optimal prediction ability. Similar results are also seen in other NIR examples.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090104
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  • 14
    Electronic Resource
    Electronic Resource
    Announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090108
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  • 15
    Electronic Resource
    Electronic Resource
    International chemometrics research meeting (ICRM) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 137-138 
    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.1180090205
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  • 16
    Electronic Resource
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    Simple encoding of infrared spectra for pattern recognition. 1: Statistical examination of the effectiveness and information content by factor analysis (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 143-168 
    Details
    ISSN: 0886-9383
    Keywords: pattern recognition ; infrared spectra ; factor analysis ; maximum likelihood method ; entropy of information ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spectral region from 700 to 3600 cm-1 is subdivided into several wave number intervals. The peaks in each interval are summarized by means of three encoding algorithms. Using a factor model of kcommon factors, the total extractable variacnce (com) of a given set of intervals is calculated and correlated with the redundancy of information in all these intervals. The value of com is verified by analysis of the factor loadings aik (factor pattern). Finally, the information content of some chosen sets of intervals coded by the three selected feature algorithms will be correlated to the probability of information flow through a serial-parallel network. The encoding using only wave numbers was found to be the most effective.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090303
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  • 17
    Electronic Resource
    Electronic Resource
    Diagnostics statistics in QSAR (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 211-221 
    Details
    ISSN: 0886-9383
    Keywords: diagnostics statistics ; QSAR ; MASCA ; principal component regression ; non-least squares regression ; types of multicollincarity ; flagged observations ; influential points ; high-leverage points ; outliers ; extra-carrier points ; random perturbation ; cluster correalation ; resampling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The formal application of a Hansch analysis to a series of 3-quinuclidinyl benzylates (QNBs) led to a ‘statistically significant’ QSAR equation. In contrast, the application of the MASCA model has shown that the design matrix is unsuitable for each QSAR analysis: one sample member is an outlier but not a high-leverage or influential point; another one is an influential point, a high-leverage point and an extra-carrier point. The regressors of the design matrix are multicollinear without predictive model power. The result of such flagged observation and this type of multicollinearity is a multiple cluster correlation. The QNB series is a good example for ‘sampling artifacts’ where no practically important but artificial QSARs can be found.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090307
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  • 18
    Electronic Resource
    Electronic Resource
    Stone and jonathan versus mager debate (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 230-231 
    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.1180090311
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  • 19
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    A review of robust process design approaches (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 239-262 
    Details
    ISSN: 0886-9383
    Keywords: industrial experimentation ; parameter design ; quality by design ; robust design ; Taguchi method ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The aim of this paper is to present a simple structured review of the different approaches to robust process design to clarify their similarities and dissimilarities. It is primarily written for practitioners who wish to understand and compare the main ideas of each approach and to apply them to their work. Two examples are used to illustrate the different approaches and their corresponding data analysis strategies: the first one is a constructed example on a pigment kneading process and the second one is real example dealing with the validation of an HPLC method. A comparison of the different approaches is provided and some practical recommendations are formulated.
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090402
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  • 20
    Electronic Resource
    Electronic Resource
    PLS shrinks (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 323-326 
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    ISSN: 0886-9383
    Keywords: partial least squares ; biased regression ; ordinary least squares ; minimum length least squares ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An algebraic proof is given that in partial least squares (PLS) regression the Euclidean length of the estimator is shrunk in comparison with the ordinary least squares estimator or with PLS estimators based on a larger number of dimensions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090406
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  • 21
    Electronic Resource
    Electronic Resource
    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    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.1180090501
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  • 22
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    A simple iteration algorithm for PLS regression (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 363-372 
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    ISSN: 0886-9383
    Keywords: PLS regression ; orthogonal expansion ; optimization ; Lagrange multipliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple iteration algorithm that is faster and less memory-intensive than the NIPALS iteration algorithm for PLS regression is presented. The iteration algorithm is obtained by treating the orthogonal expansion or decomposition of a matrix X as an extremum problem subject to normalization and orthogonality constraint conditions and then solving the problem by use of the method of Lagrange multipliers. The main idea in this method is to find the transformation vector r. The latent variable t is expressed exactly as the linear combination of X-variables with the vector r so that the final regression coefficients can be conveniently provided. In the algorithm the recursion of the orthogonal projection is needed, which is derived by use of a matrix inverse formula. Algorithms are established from the equation for calculating the vector r that are suitable for dealing with three cases of large data sets. The first case is when the number of objects is very large, the number of variables is relatively small and the number of Y-variables is equal to or greater than the number of X-variables. The second case is when the number of objects is very large, the number of variables is relatively small and the number of X-variables is greater than the number of Y-variables. The last case is when the number of variables, either X- or Y-variables, or both, is very large and the number of objects is small.
    Additional Material: 4 Tab.
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    URL: http://dx.doi.org/10.1002/cem.1180090504
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  • 23
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    Algorithm for finding an interpretable simple neural network solution using PLS (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 423-430 
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    ISSN: 0886-9383
    Keywords: PLS ; neural network ; training ; interpretable ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This communication describes the combination of a feedforward neural network (NN) with one hidden neuron and partial least squares (PLS) regression. Through training of the neural network with an algorithm that is a combination of a modified simplex, PLS and certain numerical restrictions, one gains an NN solution that has several feasible properties: (i) as in PLS the solution is qualitatively interpretable; (ii) it works faster than or comparably with ordinary training algorithms for neural networks; (iii) it contains the linear solution as a limiting case. Another very important aspect of this training algorithm is the fact that outlier detection as in ordinary PLS is possible through loadings, scores and residuals. The algorithm is used on a simple non-linear problem concerning fluorescence spectra of white sugar solutions.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090508
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  • 24
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    Conference announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 439-439 
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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.1180090512
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  • 25
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    A PLS kernel algorithm for data sets with many variables and few objects. Part II: Cross-validation, missing data and examples (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 459-470 
    Details
    ISSN: 0886-9383
    Keywords: PLS ; kernel algorithm ; multivariate calibration ; EM algorithm ; cross-validation ; missing data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This is Part II of a series concerning the PLS kernel algorithm for data sets with many variables and few objects. Here the issues of cross-validation and missing data are investigated. Both partial and full crossvalidation are evaluated in terms of predictive residuals and speed and are illustrated on real examples. Two related approaches to the solution of the missing data problem are presented. One is a full EM algorithm and the second a reduced EM algorithm which applies when the number of missing values is small. The two examples are multivariate calibration data sets. The first set consists of UV-visible data measured on mixtures of four metal ions. The second example consists of FT-IR measurements on mixtures consisting of four different organic substances.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090604
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  • 26
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    Orthogonal canonical variates for discrimination and classification (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 509-520 
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    ISSN: 0886-9383
    Keywords: canonical variates ; discriminant analysis ; partial least squares ; principal components ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new set of derived variables is proposed for exhibiting group separation in multivariate data on for preprocessing such data prior to discriminant analysis. The technique combines optimal features of canonical variate analysis and principal component analysis: the derived variables are linear combinations of the original variables that optimize the canonical variate criterion (ratio of between-group to within-group variance) but subject to the orthogonality constraints of principal components. In this formulation the canonical variates can be derived even when the within-group matrix is singular (i.e. when there are more variables than objects in the data matrix). A simple computational algorithm for extraction of these variables is proposed. The methods are illustrated on several data sets and compared with alternative techniques such as principal component analysis and partial least squares.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090608
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    The Unscrambler®, Version 5.5. Multivariate analysis software for MS-DOS. Available from CAMO A/S, Olav Tryggvasons Gate 24, N-7011 Trondheim, Norway (Telephone: (+47) 7351 4966, Fax: (+47) 7351 4257) or from CAMO USA, 435 Blake Street, Menlo Park, CA 94025, U.S.A. (Telephone/Fax: (+1 415) 324-4286, Internet: teledyn@netcom.com). Single-copy price NOK 26 900 commercial, NOK 18 800 non-commercial, NOK 11 900 academic (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 527-529 
    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.1180090612
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    Mathematical approximation of sigmoidal shape curves tested on sensitometric curves of photographic material (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 59-66 
    Details
    ISSN: 0886-9383
    Keywords: Mathematical approximation ; Sigmoid curve ; Sensitometric curve ; Photographic material ; Non-linear regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper studies the application possibilities of various mathematical analytical functions to models of approximation of sigmoid sensitometric curves of photographic materials. The newly developed functions have been tested along with approximation functions taken from the literature: the former fulfil the statistical criteria of fitting the regression and experimental curve in the best way. The model functions can be used not only for objective determination of sensitometric quantities but also for determination of the general sensitivity (speed) of photographic materials.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090106
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    Distance and class space in the UNEQ class-modeling technique (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 69-89 
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    ISSN: 0886-9383
    Keywords: chemometrics ; pattern recognition ; class modeling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Different estimators of the Mahalanobis distance (such as that based on the Defrise - Gussenhoven correction) are studied and compared with respect to the bias on the distance and the characteristics (sensitivity and specificity) of the class model.Results obtained using estimators with critical values from χ2-statistics are compared with those obtained using estimators with critical values from β-statistics (training set) and Hotelling statistics (evaluation set).Tables are reported for D-statistics (useful for simulating populations of two categories with selectable theoretical sensitivity and specificity) and for critical values of the Mahalanobis distance obtained from β-statistics.For objects of the training set the estimator of the Mahalanobis distance based on the estimate of the covariance matrix produces models with the optimum sensitivity. The same model has too low a sensitivity for objects of the model category in the evaluation set, but good specificity for objects of outer categories.The estimator with the Defrise-Gussenhoven correction produces enlarged models with too high a sensitivity for objects in the training set, good sensitivity for objects of the model category in the evaluation set and low specificity for objects of outer categories.
    Additional Material: 6 Ill.
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    In memoriams. Professor Odd Sergei Borgen (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 139-141 
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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.1180090302
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    Comment (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 229-229 
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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.1180090310
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    Information theory in analytical chemistry, Karel Eckschlager and Klaus Danzer, Wiley Inter-science Series on Analytical Chemistry and Its Applications. Vol. 128, Wiley, New York, 1994, ISBN 0471-59507-1,275 pp., £54.00 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 237-238 
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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.1180090313
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    Messy simulated annealing (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 309-322 
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    ISSN: 0886-9383
    Keywords: simulated annealing ; messy genetic algorithms ; optimization of multimodal objective functions ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of simulated annealing is modified so that the concept of messy chromosomes is applied. Constituent genes of messy chromosomes are specified by their respective names (indices) and values (alleles) simultaneously. Unlike simple chromosomes (binary vectors), messy chromosomes may be either under- or overspecified with respect to the problem being solved. The messy simulated annealing algorithm is a very robust and efficient stochastic optimization method which is able to find correct minima of deceptive or highly multimodal objective functions. This is shown by way of a number of simulations.
    Additional Material: 7 Ill.
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    Announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. ii 
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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.1180090409
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    Maximum sum of binary-coded residuals (MASBR) regression as a robust procedure for treatment of spectral data (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 373-387 
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    ISSN: 0886-9383
    Keywords: robust regression ; outliers ; spectroscopy ; calibration ; MASBR (maximum sum of binary coded residuals) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, a novel robust regression method, the maximum sum of binary coded residuals (MASBR), is proposed. Instead of the sum of squared residuals used in least squares regression as the minimization criterion, MASBR regression maximizes the sum of binary coded residuals. MASBR regression is designed for cases where the conventional robust regression methods with breakdown points less than 50% fail. To circumvent the problem of being trapped in local optima, a stepwise-varying acceptable error limit (SVAEL) algorithm is proposed. Both numerical simulation and treatment of real analytical data demonstrate the feasibility of MASBR regression in conjunction with the SVAEL algorithm.
    Additional Material: 5 Ill.
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    The data analysis handbook, I. E. Frank and R. Todeschini, Elsevier, Amsterdam, 1994, ISBN-444-81659-3,386 pp., Dfl325, US$185 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 431-432 
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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.1180090509
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    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    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.1180090601
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    Iteratively reweighted partial least squares: A performance analysis by monte carlo simulation (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 489-507 
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    ISSN: 0886-9383
    Keywords: QSAR ; partial least squares ; robust regression ; CoMFA ; weighted regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A robust implementation of partial least squares (PLS) is developed in which the method of iteratively reweighted least squares is adapted for use with PLS. The result is a PLS algorithm which is robust to outliers and is easy to implement. Examples and case studies are presented, followed by two Monte Carlo studies designed to explore the behavior of the method.The paper begins with the motivation and intended applications for the procedure. A discussion is given of the method of interatively reweighted least squares (IRLS) for outlier detection. The procedure, given the name IRPLS, is then presented. Three case studies illustrate how the procedure works on various types of data and how it should be used. The first Monte Carlo study is designed to determine whether the IRPLS procedure correctly identifies multiple outliers in a wide variety of configurations. The second Monte Carlo study is designed to estimate the breakdown bound of the procedure.
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    Multivariate Datenanalyse. Methodik und Anwendung in der Chemie und Verwandten Gebieten, R. Henrion and G. Henrion, Springer, Berlin, 1995, ISBN 3-540-58188-X, 261 pp., DM128.00 (excl. VAT) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 524-525 
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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.1180090611
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    Selectivity, local rank, three-way data analysis and ambiguity in multivariate curve resolution (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 31-58 
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    ISSN: 0886-9383
    Keywords: Multivariate curve resolution ; Three-way data analysis ; Factor analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new multivariate curve resolution method is presented and tested with data of various levels of complexity. Rotational and intensity ambiguities and the effect of selectivity on resolution are the focus. Analysis of simulated data provides the general guidelines concerning the conditions for uniqueness of a solution for a given problem. Multivariate curve resolution is extended to the analysis of three-way data matrices. The particular case of three-way data where only one of the orders is common between slices is studied in some detail.
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    URL: http://dx.doi.org/10.1002/cem.1180090105
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    Some theoretical results on second-order calibration methods for data with and without rank overlap (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 179-195 
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    ISSN: 0886-9383
    Keywords: GRAM ; PARAFAC ; rank overlap ; second-order calibration ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: GRAM, a method for second-order calibration, has been introduced by Sanchez and Kowalski and later modified by Wilson, Sanchez and Kowalski. The methods are based on the claim that, in cases without measurement error they yield correct estimates for the concentration ratios and profiles of (rank-one) analytes present in sample and mixture. This claim has not been proven rigorously. In the present paper, rigorous proofs are given for situations where the claims are valid indeed. In addition, it is shown that PARAFAC, an alternative method for second-order calibration, can be used to obtain the same results. Next it is shown that the claims do not hold in cases with ‘rank overlap’ (partly overlapping profiles) and it is proven that a procedure by Wang et al. can still be used to assess some of the concentration ratios. A general framework is provided for a variety of second-order calibration problems and the extent to which quantitative and qualitative information can be expected is given.
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    ‘Simple analysis’ versus ‘obscure phenomena’ (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 223-225 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090308
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    A rigorous QSAR analysis? (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 232-236 
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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.1180090312
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    A second-order standard addition method with application to calibration of a kinetics-spectroscopic sensor for quantitation of trichloroethylene (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 263-282 
    Details
    ISSN: 0886-9383
    Keywords: multiway data ; standard addition method ; calibration ; matrix effects ; trilinear decomposition ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Presented here is an algorithm for analysis of second order data by the method of standard additions. The method of standard additions is applicable when matrix effects make traditional calibration unreliable. The algorithm employs a generalized eigenproblem to mathematically separate the instrument response of the analyte from the instrument response of any interfering species. A scheme for determining the eigenvectors (and hence the concentration estimate) that uniquely correspond to the analyte of interest is given. These eigenvectors can readily be distinguished from any eigenvector that corresponds to the spectrum of the interferents or both the interferents and analyte. The stability of the estimated analyte concentration is verified by Monte Carlo simulations. The algorithm is applied to the analysis of trichloroethylene in samples that have matrix effects caused by an interaction with chloroform.
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    Principal Components D. Luc Massart and Paul J. Lewi, Elsevier Science, Amsterdam, ISBN 0-444-81622, $1000.00. (1994) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 327-328 
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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.1180090407
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    Univariate regression models with errors in both axes (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 343-362 
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    ISSN: 0886-9383
    Keywords: straight line calibration ; errors in both axes ; uncertainties ; linear regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calibration is a fundamental step in the calculation of the unknown concentration of analyte in most analytical methods. It is known that for certain methodologies, if only the errors in the independent variable are taken into account, there may be considerable errors in the estimation of the value of the regression coefficients, the derived statistical parameters and in some cases the sought for response and concentration values. This paper reviews the calibration methods including some references to procedures for the detection of outliers and robust regression when there are errors in both axes. The advantages and limitations of the different approaches are discussed and a comparative study is made of the approaches of several techniques for which computer programmes have been developed based on the algorithms put forward by the different authors. Finally, some trends of future development in this field are envisaged.
    Additional Material: 2 Ill.
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    Application of regression analysis for motor gasoline classification (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 411-422 
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    ISSN: 0886-9383
    Keywords: gasoline ; classification ; multiple regression ; non-correlated variables ; accuracy of measurements ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure for the classification of motor gasolines by their trend to carburettor icing has been proposed. For this goal a set of regression models was employed. Motor gasoline classification was carried out in terms of the isopropyl equivalent using seven physicochemical properties.
    Additional Material: 4 Ill.
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    Intelligent software for chemical analysis lutgarde M. C. Buydens and Peter J. Schoenmakers (eds), Elsevier, Amsterdam, 1993, ISBN 0-444-89207-9, 366 pp., hardcover Df1350.00 (us$200.00) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 432-433 
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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.1180090510
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    Optimization in organic synthesis. Sequential response surface modelling for obtaining kinetic information. Part 2: An experimental study of the williamson ether synthesis (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 441-449 
    Details
    ISSN: 0886-9383
    Keywords: sequential response surface modelling ; Williamson ether synthesis ; SN2 ; optimization ; reaction kinetics ; reaction mechanism ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this work the utility of a new method for determining kinetic parameters by sequential response surface modelling, previously described (Part 1), is shown by applying it to an experimental study of a reaction with known kinetics. The nucleophilic substitution reaction between ethoxide and benzyl chloride, the Williamson ether synthesis, was selected as a model reaction. This reaction is known to proceed with second-order kinetics. The method gives access to estimates of initial reaction rate which can be further used to obtain estimates of activation energy and reaction order of reactants. The results obtained are in good agreement with the estimated values of these parameters obtained with conventional kinetic experiments.
    Additional Material: 2 Ill.
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    On the structure of PLS in orthogonal designs (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 483-487 
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    ISSN: 0886-9383
    Keywords: fractional factorial design ; multiresponse ; PLS ; PCA ; reduced-rank regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper presents an interpretation of PLS applied to orthogonal explanatory variables. In particular, it is shown that in fractional factorial multiresponse experiments PLS2 gives identical results to ordinary least squares applied to principal components of the response variables. The general relationship is that the reduced-rank regression algorithm which first projects Y onto the X-space and then truncates this matrix by principal component analysis before performing ordinary least squares estimation gives the same predictor as PLS2 and SIMPLS if all the non-zero eigenvalues of XTX are identical.
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    Three-dimensional chemical similarity searching, Catherine Pepperrell, Research Studies Press, Taunton, 1994, ISBN 086380 145 5, Wiley, Chichester, 1994, 304 pp., price £57.50 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 523-524 
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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.1180090610
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    Multivariate analysis in practice: A training package, K. Esbensen, S. Schonkopf and T. Midtgaard, CAMO AIS: Trondheim, 1994,361 pp. ISBN 82-993330-0-8, $295.00. The text is bundled with the training version of the Unscrambler® multivariate analysis software for MS-DOS. Available from CAMO AIS, Olav Tryggvasons Gate 24, N-7011 Trondheim, Norway (Telephone: (+47) 7351 4966 Fax: (+47) 7351 4257) or from CAMO USA, 435 Blake Street, Menlo Park, CA 94025, U.S.A. (TelephoneFax: (+1415) 324-4286, Internet: teledyn@netcom.com) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 521-523 
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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.1180090609
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    Conference announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 531-531 
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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.1180090613
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    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
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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.1180090101
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    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
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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.1180090401
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    Simulated-annealing-based optimization algorithms: Fundamentals and wavelength selection applications (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 283-308 
    Details
    ISSN: 0886-9383
    Keywords: simulated annealing ; threshold acceptance ; wavelength selection ; selectivity ; optimization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simulated annealing (SA) is a stochastic search method that has been applied to combinatorial search problems in chemometrics. Unlike strict iterative improvement methods, SA tolerates temporary moves to detrimental parameter configurations during an optimization. The method used by SA to decide whether or not to accept detrimental steps is a special case of a more general acceptance rule. The present work investigates the performance of various SA-type algorithms that differ only in the acceptance rule for detrimental steps when optimizing continuous or discrete problems. A method for step width modulation is introduced to overcome the poor ability of SA type algorithms to locate the exact extreme of a function. The studied search strategies are modified for the discrete problem of wavelength selection. In order to evaluate SA-type algorithms and their abilities to deal with the wavelength selection problem, two global measures of selectivity are used as criteria to determine the most suitable wavelength subset that maximizes selectivity for pure component ultraviolet-visible spectra.
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    URL: http://dx.doi.org/10.1002/cem.1180090404
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    Conference announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 329-330 
    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.1180090408
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    Pirouette, Version 1.22, available from Infometrix, Inc., 17270 Woodinville-Redmond Road NE, Suite 777, Woodinville, WA 98072, U.S.A. Telephone (+ 1 206) 402-1450, telefax (+ 1 206) 402-1040, Internet: infomtrx©halcyon.com. WWW: http://www.halcyon.com/infomtrx/. Prices: $4000 commercial, $2400 academic; volume discounts are available (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 435-438 
    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.1180090511
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    Robust non-linear regression analysis (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 451-457 
    Details
    ISSN: 0886-9383
    Keywords: non-linear regression ; optimization ; robust methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several robust regression methods, including a new proposal, are described and their properties discussed. Resistance to various types of outliers and non-normality is demonstrated. The techniques are applied to non-linear regression models from chemical kinetics and calibration. Optimization of the types of objective functions encountered when applying robust regression is considered.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090603
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    Incorporating auxiliary predictor variation in principal component regression models (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 471-481 
    Details
    ISSN: 0886-9383
    Keywords: batch prediction ; continuum regression ; multivariate calibration ; sequential prediction ; simultaneous prediction ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In analytical chemistry a single fitted calibration model is used repeatedly to predict the level of the analyte of interest for the specimens comprising the prediction set. Unlike the calibration (or training) set, which is often limited in size, the prediction set can be very large.In the case of multivariate calibration a number of methods such as PLS and PCR are commonly used to construct the calibration model. The set of instrumental measurements and the reference analyte level are available for each specimen in the calibration set. For specimens in the prediction set, only the instrumental measurements are available, since the problem is to predict the analyte level for these specimens. It is not widely recognized that predictions of the analyte levels for individual specimens can be improved by utilizing seemingly unrelated information from the instrumental measurements associated with the other members of the prediction set. In the case of PCR there exists a very straightforward procedure for doing this. A description of the various sources of prediction errors is provided to explain the ability of PCR to utilize this additional information. The use of PCR in this context is illustrated with both a synthetic and a real example.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090605
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    Capillary GC analysis of diesel fuels using simultaneous parallel triple detection (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 39-43 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Fused silica capillary columns ; Parallel triple detection ; Diesel fuels ; Polyaromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Diesel fuels from different parts of the UK have been analyzed for polycyclic aromatic hydrocarbons (PAH), nitrogen-containing PAH, and sulfur-containing PAH using capillary column GC with simultaneous parallel triple detection. The concentrations of polyaromatic compounds (PAC) were high and showed considerable variability amongst the fuels. The PAH are mainly naphthalene, fluorene, and phenanthrene and their alkylated homologs; the PANH are mainly carbazole and its methyl derivatives; the PASH are mainly dibenzothiophene and its methyl derivatives.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240090107
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    One-step procedure for the preparation of glass capillary columns with immobilized Carbowax 20M (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 240-241 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Glass capillary columns ; Stationary phase immobilization ; 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.1240090408
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    A linear relationship between partition ratio and composition of a binary mobile phase in reversed-phase liquid chromatography using chemically bonded stationary phases (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 236-239 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, LC ; Reversed phase ; Chemically bonded phases ; Mixed eluents ; Partition effects ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple linear relationship which enables the effect of the composition of a binary mobile phase on the retention of a solute to be assessed in reverse phase liquid chromatography using a bonded stationary phase has been derived. The equations have been tested using published experimental data.
    Additional Material: 3 Ill.
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    Optical resolution of α-amino acid derivatives by carbon dioxide-supercritical fluid chromatography on the chiral stationary phase, N-formyl-valine bonded silica gel (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 249-250 
    Details
    ISSN: 0935-6304
    Keywords: Supercritical fluid chromatography, SFC ; Chiral stationary phase, CSP ; Optical resolution ; α-Amino acid derivatives ; 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.1240090410
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    Masthead (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986) 
    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.1240090401
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    Supercritical fluid injection of high-molecular-weight polycyclic aromatic compounds in capillary supercritical fluid chromatography (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 213-217 
    Details
    ISSN: 0935-6304
    Keywords: Capillary supercritical fluid chromatography ; Injection system ; Polycyclic aromatic compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A sample introduction system for capillary supercritical fluid chromatography, which allows the dissolution of the sample in the supercritical mobile phase before being introduced into the column, was constructed and evaluated. Supercritical n-pentane was shown to solvate high-molecular-weight polycyclic aromatic compounds that could not be solvated using typical liquid solvents. In addition, split injection of a supercritical fluid solution was found to be more reproducible than split injections of a liquid solution. The potential of such an injection system was demonstrated, although further developments are needed in order to make the technique of practically utility.
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    Quantitative HPTLC determination of selenium (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 224-235 
    Details
    ISSN: 0935-6304
    Keywords: Thin-layer chromatography, HPTLC ; Biological matrices ; Fluorimetric detection ; Selenium ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The present determination of selenium in biological matrices by HPTLC with in situ fluorimetric detection is an accurate alternative method, comparable to other established methods such as photometry, polarography, neutron activation, or X-ray fluorescence analysis, gas chromatography, and atomic absorption spectrometry.The excellent sensitivity of this procedure is proved by the detection limit of 250 fg of selenium per spot (using purified 2,3,1-naphthoselenodiazole). The oxidation of organic matrices, applying a novel digestion procedure, may be carried out with little instrumental expenditure.Sample preparation steps, such as the oxidation of selenium to Se (VI) and subsequent reduction to Se (IV) do not lead to significant random or systematic errors, nor does the digestion step, if an optimized procedure is used.A recovery rate of 103% and nearly parallel calibration curves for digested selenocysteine standards compared with spiked human serum samples demonstrate the accurate quantitative preparation of a biological matrix. Any interfering metal ions can be masked by addition of chelate-forming reagents.
    Additional Material: 24 Ill.
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    Fluorometric determination of haloperidol by high performance liquid chromatography (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 252-254 
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    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Post-column derivatization reaction ; Fluorogenic reaction ; Haloperidol ; N1-Methylnicotinamide chloride ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240090412
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    Chromatography calendar (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 260-260 
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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.1240090415
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    Masthead (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986) 
    Details
    ISSN: 0935-6304
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Chromatography calendar (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 289-290 
    Details
    ISSN: 0935-6304
    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/jhrc.1240090508
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    Simple press-fit connectors for flexible fused silica tubing in gas-liquid chromatography (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 295-297 
    Details
    ISSN: 0935-6304
    Keywords: Gas-liquid chromatography, GC ; Fused silica tubing ; Connector ; Coupling ; Press-fit ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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    Synthesis of non-porous silica supports for HPLC from porous silica gels (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 304-305 
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    ISSN: 0935-6304
    Keywords: HPLC ; Non-porous supports ; Tetra-ortho silicates ; Commercial supports ; 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.1240090514
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    Product news (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 314-316 
    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.1240090519
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    Sample capacity of open tubular and fused silica capillary micro-packed columns (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 312-313 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary micro-packed columns ; Open tubular columns ; Sample capacity ; Trace analysis ; 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.1240090518
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    Electron capture detector response to low electron affinity aromatic hydrocarbons using positive ion stabilization and alkyl chloride sensitization (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 320-327 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Electron capture detector, ECD ; Electron capture sensitization ; Polynuclear aromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron capture detector (ECD) response to numerous aromatic hydrocarbons of low electron affinity (EA) is shown to be detrimentally affected by two processes which compete with and typically overwhelm the electron capture reactions of these molecules. It is shown that the effects of these two undesired reactions can be eliminated by the permanent addition of trimethylamine and one of several alkyl monochlorides to the detector make-up gas. These modifications of the detector gas result in greatly increased sensitivity, increased linearity, and increased reproducibility of response. A kinetic model for the ECD responses of low EA resonance capture molecules is developed which appears to explain these improvements.
    Additional Material: 7 Ill.
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    Kovats and lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 328-334 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; GC/MS ; Fused silica (capillary) columns ; Retention index data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Retention indices of standard organic compounds of environmental interest were determined by gas chromatography/mass spectrometry, using a DB-5 fused-silica capillary column. Retention indices are useful references for tentative compound identification by gas chromatography, or confirmation by gas chromatography/mass spectrometry. They provide elution order for isomers that might be indistinguishable based on mass spectra. Modified Kovats and Lee retention indices are given for polycyclic aromatic hydrocarbons; sulfur heterocycles; nitrogen heterocycles; aromatic amines; oxygen heterocycles; phenols; alcohols; ketones; alkanes; nitriles; and methylesters of fatty, dicarboxylic, and aromatic acids for comparison and reference. Retention index values for heterocycles by gas chromatography/mass spectrometry are comparable with gas chromatography values previously reported.
    Additional Material: 1 Tab.
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    Preparation of glass capillary columns coated with immobilized OV-240-OH (33% cyanopropyl substituted, OH-terminated). An approach to improve the inertness and thermal stability of cyanoalkyl polysiloxane coatings (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 350-355 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns, glass ; OV-240-H, 33% cyanopropyl ; Immobilization by condensation ; Crosslinker, dimethyltetramethoxysiloxane ; in situ methylation, diazomethane ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Coating intensely leached glass capillaries with OV-240-OH, the most polar commercially available OH-terminated polysiloxane phase at the present time, is described. Beside chemical bonding of the phase via condensation with silanol groups of the support, additional immobilization using dimethyltetramethoxysiloxane as a crosslinker is carried out. After in situ methylation of the immobilized coating, and transformation of acidic impurities of the cyanopropyl substituted phase into the respective methyl esters, increased inertness of the column was observed. Working instructions are given, and processes involved are discussed.
    Additional Material: 3 Ill.
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    Chromatography calendar (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 366-372 
    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.1240090614
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    Dual capillary gas chromatographic analysis of alcohols and methyl tert-butyl ether in gasolines (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 383-387 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Dual capillary gas chromatography ; Alcohols ; MTBE ; Gasolines ; Additives ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A gas chromatographic method has been developed for the identification and direct determination of alcohols and methyl tert-butyl ether (MTBE) in gasolines. The technique involves simultaneous injection of the gasoline without any sample preparation onto two fused silica capillary columns of differing polarities. The method permits simultaneous determinations of methanol, ethanol, 2-propanol, tert-butanol, 1-propanol, sec-butanol, 1-butanol, and MTBE. By using an automatic sampler in combination with electronic pressure programming and BASIC programming, the determinations were performed automatically and reproducibly with a relatively short analysis time.
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    “Donor-acceptor” complex chromatographic separation of explosives on 3-[9′-(10′-methylanthryl)]propylsilane stationary phase by HPLC (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 409-410 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Reversed phase ; MAPS phase ; Explosives ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    HPLC with electron-acceptor groups bonded to mercaptopropyl silica (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 417-419 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Normal phase ; Bonded phases ; Mercaptopropyl silica gels ; Donor-acceptor complexes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    Selective quantification of ambroxol in human plasma by HPLC (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 561-565 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Pharmacokinetics ; Quantification in human plasma ; Bronchosecretolyticum ; Separation from metabolites ; Ambroxol ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bronchosecretolytic drug ambroxol can be reliably quantified in human plasma by high performance liquid chromatography. Plasma is buffered alkaline, extracted with ether, and the organic solvent back-extracted with diluted acid. An automatically sampled aliquot is separated by reversed phase HPLC; the analyte is well separated from two metabolites that interfered strongly in earlier methods. UV detection at 230 nm enables a lower limit of quantitation of 5 ng/ml. Internal standardization with propranolol allows accurate and precise quantification. Evaluation of the optimized combination of mobile and stationary phase is described, and application of the method to experimental and clinical pharmacokinetic studies is illustrated.
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    Measurement of sub parts-per million of inorganic anions in water by nonsuppressed ion exchange chromatography with conventional HPLC instrumentation (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 122-124 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Nonsuppressed ion exchange ; Conductivity ; Detectability ; Inorganic anions ; 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.1240090215
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    Reversed-phase high performance liquid chromatography of 8-hydroxyquinoline complexes of Mo(VI), AI (III), CO(III), and Cu(II) (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 127-128 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Reversed-phase HPLC ; Metal chelates ; 8-Hydroxyquinolinates ; 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.1240090217
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    A simple high temperature, high pressure safe T-piece for installing micro packed glass columns as well as macrobore capillaries in a GC instrument (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 595-595 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Connection device ; Micro packed columns ; Macrobore capillaries ; 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.1240091012
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  • 87
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    Centrifugal planar-column chromatography (CPCC): A new preparative planar technique. Part 1: Description of the method and practical aspects (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 605-606 
    Details
    ISSN: 0935-6304
    Keywords: Preparative planar chromatography, PPC ; Centrifugal planar-column chromatography, CPCC ; Circular development ; On-line observation and detection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240091017
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  • 88
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    Fused silica capillary tube isotachophoresis using a multichannel photodiode array detector (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 613-617 
    Details
    ISSN: 0935-6304
    Keywords: Fused silica capillary tube isotachophoresis ; Multichannel photodiode array detector ; Cationic dye analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Isotachophoresis carried out in a 0.25 mm i.d. fused-silica capillary tube yielded high resolution, compared with that in a fluorinated ethylene-propylene polymer tube. The use of an ultraviolet-visible multichannel spectrophotometer with photodiode array as detector together with a cross flow cell (volume 0.01 μl) was investigated. The system was successfully applied to the analysis of cationic dyes such as neutral red, bismarck brown, and basic fuchsine.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240091103
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  • 89
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    A study of packed fused silica reverse-phase capillary columns (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 535-537 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography ; Fused silica capillary columns ; Reverse-phase ; Nanoliter flow cell ; Column packing ; 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.1240090912
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  • 90
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    Masthead (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986) 
    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.1240091001
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  • 91
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    Fluorometric determination of saliva bradykinin by HPLC with a postcolumn reaction using o-phthaldehyde (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 306-307 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography ; Fluorometric determination ; Postcolumn reaction ; o-Phthaldehyde ; Saliva bradykinin ; 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.1240090515
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  • 92
    Electronic Resource
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    Stationary-phase swelling and its consequences in capillary gas-liquid chromatography (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 335-340 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas-liquid chromatography ; Stationary-phase focusing ; Swelling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Sample introduction using the solvent effect can lead to significant swelling of the stationary phase. The phenomenon has been studied theoretically and experimentally. The longitudinal profile of the swollen phase has been established. Swelling can affect the retention time of solutes, the shape of solute bands emerging from the inlet, and the maximum permissible sample size.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240090604
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  • 93
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    Relation between the programmed and isothermal retention indices in chromatography (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 345-349 
    Details
    ISSN: 0935-6304
    Keywords: Isothermal vs programmed indices ; Coefficient of index increase ; Equivalent isothermal temperature ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A systematic approach was utilized to deduce the relation between the programmed and isothermal retention indices in chromatography. The relation was given in the form of a chart from which the equivalent isothermal temperature Te is plotted vs ΔT′ with IP as the parameter. ΔT′ is a function of both the inlet and outlet temperatures during the temperature programmed run and Te is the temperature at which the isothermal index is equal to the programmed index IP.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240090606
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  • 94
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    Determination of skatole and indole in back fat of pigs by HPLC (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 362-363 
    Details
    ISSN: 0935-6304
    Keywords: Back fat of pigs ; Skatole ; Indole ; 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.1240090612
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  • 95
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    Putative water effects on the cryogenic FSOT capillary chromatography of sulfur-containing gases (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 388-391 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Cryogenic GC ; Capillary, fused silica ; Sulfur gases ; Water alterations of phase polarity ; Reverse solvent effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Data are presented to illustrate putative water effects on the retention times and peak shapes for seven sulfur-containing compounds when determined by sub-ambient FSOT capillary GC/FPD. The observations are consistent with explanations based upon reported “phase soaking” and “reverse solvent effect” phenomena.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240090704
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  • 96
    Electronic Resource
    Electronic Resource
    Solvent effects in on-column injection of large sample volumes (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 405-407 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Solvent effects ; Solvent trapping ; Phase soaking ; Large sample volumes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240090708
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  • 97
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    Automated determination of nifedipine in human plasma by capillary gas chromatography with electron capture detection (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 397-399 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Capillary columns ; Nifedipine ; Determination in human plasma ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A rapid, sensitive, and reliable method for the determination of nifedipine in human plasma is described. Using a single-step solvent extraction and capillary gas chromatography combined with electron capture detection, an assay sensitivity of 2 ng/ml is achieved routinely using 0.5 ml of plasma. Intact nifedipine is quantitated and separated from its nitroso- and nitropyridine-derivatives. The suitability of the assay for pharmacokinetic studies is illustrated.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240090706
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  • 98
    Electronic Resource
    Electronic Resource
    Deactivation, coating and performance of nickel capillary columns for GLC (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 30-34 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography, GC ; Nickel capillary columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electroformed nickel tubing was deactivated by chemical vapor deposition of silicon from silane gas and subsequent treatment with cyclooctamethyltetrasiloxane (D4). Standard activity tests performed on the uncoated tube and also on columns coated with crosslinked and uncrosslinked, nonpolar stationary phase, show that good quality flexible columns can be prepared from nickel tubing. The inner surface of the silicon coated tube was characterized by Auger depth profile analysis.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240090105
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  • 99
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    Determination of glibenclamide in human serum by HPLC (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 102-105 
    Details
    ISSN: 0935-6304
    Keywords: Liquid chromatography, HPLC ; Pharmacokinetics ; Quantitation in human serum ; Antidiabeticum ; Glibenclamide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The antidiabetic drug glibenclamide can be reliably quantitated in human serum with high performance liquid chromatography. The serum is buffered and extracted with toluene. The organic solvent is evaporated, the residue dissolved in the mobile phase and an aliquot sampled automatically and chromatographed. UV-detection at 229 m allows a lower limit of quantitation of 5 ng/ml. Precise handling of exact volumes facilitates external calibration. Statistical data for imprecision and inaccuracy are given and illustrate reliable quantification. Application of the method to experimental and clinical pharmacokinetic studies with specific problems is illustrated.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240090209
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  • 100
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    Erratum (1986)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 115-115 
    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.1240090212
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