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  • General Chemistry  (2,256)
  • Analytical Chemistry and Spectroscopy  (1,744)
  • SPACE SCIENCES  (1,409)
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  • 1990-1994  (3,097)
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  • 1991  (3,097)
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  • 1990-1994  (3,097)
  • 1970-1974  (3,485)
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  • 1
    Electronic Resource
    Electronic Resource
    Factor analysis in chemistry, (2nd edition), E. R. Malinowski, Wiley-Interscience, 1991. ISBN 0-471-53009-3. Price £43.70 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 545-545 
    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.1180050607
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  • 2
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    Diagnostika Sostava Materialov Rentgenodifrakcionnimi I Spektralnymi Metodami (Identification of materials by X-ray diffraction and spectroscopical Techniques) (in Russian), M. S. Nakhmanson and V. G. Feklitschev, Mashinostroenie, Leningrad, 1990. 357 pages. ISBN 5-217-00915-2, Rubl 5.40 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 546-547 
    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.1180050608
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  • 3
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    Recent developments in multivariate calibrationInvited Paper. (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 129-145 
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    ISSN: 0886-9383
    Keywords: Multivariate calibration ; Biased regression ; Partial least squares (PLS) ; Principal component regression (PCR) ; Model validation ; Non-linear calibration ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: With the goal of understanding global chemical processes, environmental chemists have some of the most complex sample analysis problems. Multivariate calibration is a tool that can be applied successfully in many situations where traditional univariate analyses cannot. The purpose of this paper is to review multivariate calibration, with an emphasis being placed on the developments in recent years. The inverse and classical models are discussed briefly, with the main emphasis on the biased calibration methods. Principal component regression (PCR) and partial least squares (PLS) are discussed, along with methods for quantitative and qualitative validation of the calibration models. Non-linear PCR, non-linear PLS and locally weighted regression are presented as calibration methods for non-linear data. Finally, calibration techniques using a matrix of data per sample (second-order calibration) are discussed briefly.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050303
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  • 4
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    Real-time filtering of data from mobile, passive remote infrared sensors with principal component models of backgroundInvited Paper. (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 147-161 
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    ISSN: 0886-9383
    Keywords: Digital filtering ; Real-time analysis ; Kalman filtering ; Infrared spectroscopy ; Principal components regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Real-time monitoring of pollutant levels from a mobile measuring platform requires fast, flexible data analysis methods. This paper reports a method for rapid analysis of passive remotely sensed infrared data with the aid of a Kalman filter. The background spectra produced by emission from the atmosphere are modelled at the start of the data collection sequence with a simple principal components model obtained by eigenanalysis of the initial ‘blank’ data taken with the spectrometer. The species of interest are included in the state space model by a separate measurement of their infrared spectra. It is demonstrated that for best filter performance in detecting the simulated pollutant species SF6 in the atmosphere, a filter model with two principal components describing the emission background works best. The filter ‘maps’ of SF6 closely follow the integrated spectral intensities measured after removal of suitable backgrounds.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050304
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  • 5
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    Examining large databases: A chemometric approach using principal component analysisInvited Paper. (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 163-179 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Factor analysis ; Chemometrics ; Exploratory data analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal component analysis is used to examine large multivariate databases. The graphical approach to exploratory data analysis is described and illustrated with a single example of chemical composition data obtained on environmental dust particles. While the graphical approach to exploratory data analysis has certain advantages over the numerical procedures, the empirical approach described here should be viewed as complementary to the more robust treatments that statistical methodologies afford.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050305
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  • 6
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    Box-Cox transformations in the analysis of compositional data (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 227-239 
    Details
    ISSN: 0886-9383
    Keywords: Unit-sum constraint ; Mixing proportions ; Ratio data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The statistical analysis of compositional data is of fundamental importance to practitioners in general and to chemists in particular. The existing methodology is principally due to Aitchison, who effectively uses two transformations, a ratio followed by the logarithmic, to create a useful, coherent theory that in principle allows the plethora of normal-based multivariate techniques to be used on the transformed data. This paper suggests that the well-known class of Box-Cox transformations can be employed in place of the logarithmic to significantly improve the existing methodology. This is supported in part by showing that one of the most basic problems that Aitchison managed to overcome, namely the specification of an interpretable covariance structure for compositional data, can be resolved, or nearly resolved, once the ratio transformation has been applied. Hence the resolution is not directly dependent on the logarithmic transformation. It is then verified that access to the general Box-Cox family will allow a more accurate use of the normal-based multivariate techniques, simply because better fits to normality can be achieved. Finally, maximum likelihood estimation and some associated asymptotics are employed to construct confidence intervals for ratios of the true, unknown compositional constituents. Heretofore this had not been done even in the context of the logarithmic transformation. Applications to real data are presented.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050310
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  • 7
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    Finding causes of outliers in multivariate environmental data (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 241-248 
    Details
    ISSN: 0886-9383
    Keywords: Multivariate kurtosis ; Generalized distance ; Multivariate outliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multivariate outliers in environmental data sets are often caused by atypical measurement error in a single variable. From a quality assurance perspective it is important to identify these variables efficiently so that corrective actions may be performed. We demonstrate a procedure for using two multivariate tests to identify which variable ‘caused’ each outlier. The procedure is tested with simulated data sets have have the same correlation structure as selected water chemistry variables from a survey of lakes in the Western United States. The success rates are evaluated for three of the variables for sample sizes of 50 and 100, significance levels of 0.01 and 0.05 and various amounts of mean shift. The procedure works best for highly correlated variables.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050311
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  • 8
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    A statistical procedure to evaluate clean-up standards (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 249-261 
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    ISSN: 0886-9383
    Keywords: Asymptotic power ; Clean-up standard ; Gamma distribution ; Likelihood ratio test ; Uniformly most powerful unbiased test ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The object of this paper is to develop a suitable statistical procedure to evaluate clean-up standards at hazardous waste sites. Under the assumptions that contaminant masses at a site follow a gamma distribution and that the data from the pre-remediation baseline sample as well as from the interim or final sample taken after a certain period of operation are both distributed as gamma with the same shape parameter but different scale parameters, we derive a uniformly most powerful unbiased test of the hypothesis that a specified percentage of contaminant mass has been reduced. A large-sample approximation of the exact test procedure and a comparison with the likelihood ratio test are provided.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050312
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  • 9
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    The quality of mean and variance estimates for normal and lognormal data when the underlying distribution is misspecified (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 263-271 
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    ISSN: 0886-9383
    Keywords: Mean ; Variance ; Lognormal ; Optimal estimators ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical and simulation results are employed to evaluate mean and variance estimates for normal data when a lognormal distribution is assumed and for lognormal data when a normal distribution is assumed. Misspecifying the distribution leads to the use of suboptimal estimation methods. However, the results show that the suboptimal methods still produce estimators of good quality (low bias and variance) relative to the minimum variance unbiased estimators for each distribution, at least when practical efficiency is considered.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/cem.1180050313
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  • 10
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    Correspondence analysis used in the evaluation of lakewater chemistry in the Adirondacks (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 273-290 
    Details
    ISSN: 0886-9383
    Keywords: Correspondence analysis ; Eastern Lake Survey - Phase I data ; Acidic deposition ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Correspondence analysis (CA) was applied to lakewater data in order to study the effects of acidic deposition on the geochemical composition of lakes in the Adirondacks. The lake chemistry data analyzed were taken from the Eastern Lake Survey - Phase I (ELS-I) conducted by the U.S. Environmental Protection Agency. CA was used to identify ‘outlying’ lake samples as well as ‘superflous’ and ‘unresolved’ analytes. Correlational relationship among analytes were also examined.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050314
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  • 11
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    Estimation of errors in absorbance ratio measurements (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 291-298 
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    ISSN: 0886-9383
    Keywords: Absorbance ratio ; Statistical confidence ; Quality control ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ratio measurements are commonly used to address a variety of analytical problems in environmental, forensic and pharmaceutical laboratories. In absorbance ratioing techniques, analytical chemists rely on the spectral features of the analyte(s) of interest. The absorbances at two wavelengths are monitored and the ratio of these two absorbances is computed. This ratio is then used to confirm the identity of the analyte(s) of interest, the purity of a product of the overlap of chromatographic peaks. These decisions often have far-reaching consequences (e.g. the identification of the source, biogenic or petrogenic, of hydrocarbons in biological tissues or water). Given the cost and the liabilities associated with such decisions, it is unfortunate that these ratios are seldom reported with any statistical confidence. The purpose of this study is to delineate the parameters that affect absorbance ratio measurements. The models that can be used to estimate the statistical confidence in these measurements are derived and evaluated experimentally. The results show that these models can estimate the relative standard deviations in absorbance ratios accurately. They can also estimate the effect of signal-to-noise ratio and the choice of wavelengths on the precision of absorbance ratios.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050315
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  • 12
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    Likelihood techniques for interlaboratory calibration in the national stream survey (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 299-308 
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    ISSN: 0886-9383
    Keywords: Errors in variables ; Orthogonal regression ; Latent variables ; Acid rain ; Acidic deposition ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Techniques for testing for and estimating relative bias between two laboratories are developed and applied to a survey of the chemistry of streams in the United States. The design of the quality assurance program allows estimation of linear corrections for bias as well as testing of the hypothesis of linearity. Designs of this type are useful, but improvements are suggested.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050316
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  • 13
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    On confidence intervals for the product of three means of three normally distributed populations (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 309-319 
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    ISSN: 0886-9383
    Keywords: Confidence intervals ; Products of normal random variables ; Risk/exposure modeling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In many environmental applications, such as exposure assessment and risk modelling, the desired estimate is a random variable computed as the product of three independently distributed random variables. These variables may not necessarily have the same mean and variance. The method for finding the 100(1 - α)% confidence interval for the mean of the product random variable has been proposed by some practitioners as the product of the 100(1 - α)% confidence interval of the three means. In this paper we show that the distribution of the product of three independent normal variables is not normal. We find the mean and variance of the product distribution. Further, we show that although the mean of the product is equal to the product of the means, the product of the three confidence intervals is not a good approximation of the confidence intervals for the mean of the product variable. The confidence interval of the mean of the product variable may be estimated by computer simulation. An algorithm for estimating the confidence interval for the mean of the product random variable is given. The program implementing this algorithm is given as an appendix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050317
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  • 14
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    Comparison of two screening methods for the detection of volatile organic compounds in ground water (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 321-331 
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    ISSN: 0886-9383
    Keywords: Screening ; Ground-water quality ; Monitoring ; Volatile organic compounds (VOCs) ; Optimization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the presence of 31-35 commonly measured volatile organic compounds (VOCs) in ground water can be detected with small error rates by using screening methods which analyze for a subset of such VOCs. A study of selected data sets indicates that analytical determinations of only from two to eight VOCs will suffice to detect 95% of all VOC hits. It is also shown that a serially optimal algorithm for selecting the VOCs for screening is very nearly as accurate as a globally optimal algorithm and much easier to implement. These conclusions are supported by empirical evidence from two drinking-water data sets and one hazardous waste site data set. Additional research areas are also outlined.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050318
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  • 15
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
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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.1180050401
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  • 16
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
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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.1180050402
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  • 17
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    A bootstrap resampling scheme for using the canonical correlation technique in rank estimation (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 333-343 
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    ISSN: 0886-9383
    Keywords: Rank estimation ; Bootstrap resampling ; Canonical correlation ; Excitation-emission matrix ; Singular value decomposition ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Rank estimation by canonical correlation analysis in multivariate statistics has been proposed as an alternative approach for estimating the number of components in a multicomponent mixture. A methodological turning point of this new approach is that it focuses on the difference in structure rather than in magnitude in characterizing the difference between the signal and the noise. This structural difference is quantified through the analysis of canonical correlation, which is a well-established data reduction technique in multivariate statistics. Unfortunately, there is a price to be paid for having this structural difference: at least two replicate data matrices are needed to carry out the analysis.In this paper we continue to explore the potential and to extend the scope of the canonical correlation technique. In particular, we propose a bootstrap resampling method which makes it possible to perform the canonical correlation analysis on a single data matrix. Since a robust estimator is introduced to make inference about the rank, the procedure may be applied to a wide range of data without any restriction on the noise distribution. Results from real as well as simulated mixture samples indicate that when used in conjunction with this resampling method, canonical correlation analysis of a single data matrix is equally efficient as of replicate data matrices.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050403
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  • 18
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    Three-way methods for the calibration of chromatographic systems: Comparing PARAFAC and three-way PLS (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 345-360 
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    ISSN: 0886-9383
    Keywords: Three-way PCA ; Three-way PLS ; PARAFAC ; Trilinear ; Unfolding ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For the calibration of chromatographic systems, different methods can be used. One class of methods utilizes three-way approaches. The calibration problem is stated in such a way that the decomposition of a three-way array can serve for the prediction of retention on new stationary phases.Two three-way approaches are presented: the Unfold-PCA and PARAFAC models. The theory of both methods is presented and the differences are highlighted, the main difference being that PARAFAC is a trilinear decomposition whereas Unfold-PCA is not. Both three-way methods are evaluated on a small data set consisting of retention measurements of eight solutes at six mobile phase compositions on six stationary phases. The differences in performance of the two models are minor.For calibration purposes, two variants of the methods are discussed: three-way PLS and an extension of PARAFAC. Again the theory and differences between the two methods are explained. The predictive performance of the two methods is compared using the same data set as earlier. The differences in predictive performance, however, are minor. Both methods are capable of predicting 98% of the variation in the test sets. Yet, there are other considerations when comparing methods than predictive performance, e.g. the quality of the predictions.
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050404
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    Estimation in compositional data analysis (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 361-374 
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    ISSN: 0886-9383
    Keywords: Closure ; Normalization ; Multivariate trimming ; Minimum distance ; Bootstrap ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Compositional data arise naturally in several branches of science, including chemistry, geology, biology, medicine, ecology and manufacturing design. In chemistry, these constrained data seem to occur typically when raw data are normalized or when output is obtained from a constrained estimation procedure, such as might be used in a source apportionment problem. It is important not only for chemists to be aware that the usual multivariate statistical techniques are not applicable to constrained data, but also to have access to appropriate techniques as they become available. The currently available methodology is due principally to Aitchison and is based on log-normal models. This paper suggests new parametric and non-parametric approaches to significantly improve the existing methodology. In the parametric setting, some recent work of Rayens and Srinivasan is extended and a practical regression model is proposed. In the development of the non-parametric approach, minimum distance methods coupled with multivariate bootstrap techniques are used to obtain point and region estimators.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050405
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    A test of three fitting criteria for multiresponse non-linear modeling (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 375-387 
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    ISSN: 0886-9383
    Keywords: Determinant criterion ; Multiresponse non-linear fitting ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This work evaluates objective functions for multiresponse non-linear modeling using computer simulations. Tests are performed under a variety of signal-to-noise ratios and noise variance-covariance structures. The standard error of prediction for the model parameters, computed from 50 trials, is used for performance comparisons. The full rank and rank-deficient problems are considered. For the full rank problem one model was investigated, a first-order two-step consecutive reaction model, and two objective functions were considered, the total sum of squares and the determinant criterion. No distinction could be made between the two objective functions for this model.For the rank-deficient case two models were investigated, a first-order two-step consecutive reaction as in the full rank case, and a pH titration model described by the Henderson-Hasselbalch equation. Three objective functions were investigated for the rank-deficient case, the total sum of squares, a weighted total sum of squares and the determinant criterion. The total sum of squares was found to perform poorly under all conditions tested compared to the weighted total sum of squares and the determinant criterion. The determinant criterion was found to perform much better than the other two criteria when the data have a combination of a low signal-to-noise ratio and high variance-covariance noise structure.
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    URL: http://dx.doi.org/10.1002/cem.1180050406
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    The chemometrics team of MITAC (Micro and Trace Analysis Center), University of Antwerp, Belgium (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 405-409 
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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.1180050408
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  • 22
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    Comparison of pattern recognition descriptors for chemical acoustic emission analysis (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 389-403 
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    ISSN: 0886-9383
    Keywords: Acoustic emission ; Pattern recognition ; Feature selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Features used to characterize acoustic emission signals from chemical systems are evaluated with regard to their potential for pattern recognition. Eight chemical systems involving phase transitions, hydration, dissolution and effervescence are employed and treated as separate signal classes. These are compared pairwise and the discriminatory capabilities of about 50 features are investigated by computing Fisher weights. Time domain and frequency domain descriptors are examined. Correlations among the features evaluated are also reported. Recommended descriptors are the mean and median frequencies, frequency bandwidth, number of level crossings (0% and 25%), crest factor (time and frequency domains), half-life, kurtosis and normalized percentiles of the signal and its power spectrum. The effectiveness of the recommended descriptors is demonstrated through the separation of signal classes in two different systems (melting ice and an enzyme-catalyzed gas formation reaction) by principal components analysis.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050407
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    Scientific computing and automation (Europe) 1990 (Proceedings of the Scientific Computing and Automation (Europe) Conference, 12-15 June 1990, Maastricht, The Netherlands), edited by E. J. Karjalainen for the series Data Handling in Science and Technology, 6, Elsevier Science Publishers, Amsterdam, 1990, 514 pp., ISBN 0-444-88949-3, US$220.00/Dfl. 385.00 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 411-412 
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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.1180050409
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    UNSCRAMBLER 11, version 3.10: A program for multivariate analysis with PLS and PCA/PCR. Available from CAMO AS, Jarlevn. 4, Trondheim, Norway. Price $3000; academic discount price $1500 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 413-415 
    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.1180050410
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    Announcement (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 416-416 
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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.1180050411
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
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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.1180050501
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
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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.1180050502
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    Rapid estimation of the number of coeluting components in liquid chromatography by factor analysis (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 417-434 
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    ISSN: 0886-9383
    Keywords: Factor analysis ; Power density distribution ; Chromatography ; Absorption spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Evaluation of the results of factor analysis of sets of spectroscopically detected chromatograms is carried out by examining the shapes of the abstract factors. This is done either by visual inspection or by analysis of the power density spectra produced from them. Owing to constraints imposed by the column function and the spectroscopic instrument function, the information content of the chromatograms necessarily occurs at low spatial frequencies. As a consequence, it appears as relatively broad features in the abstract chromatograms and as a peak in the low-frequency region of the corresponding power density plot. On the basis of examination of the power density distribution, a well-defined distinction is made between primary and secondary abstract factors. The major uncertainty encountered in determining the number of chemical components appears to arise from effects of contaminants in reagents.
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    A class-modelling technique based on potential functions (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 435-453 
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    ISSN: 0886-9383
    Keywords: Class-modelling methods ; Potential functions ; Pattern recognition ; Discriminant analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A probabilistic and distribution-free class-modelling technique is developed from potential function discriminant analysis. In the multidimensional space of variables the class boundary is built either by the sample percentile of the probability density estimated by means of potential functions, or by the estimate of the ‘equivalent’ determinant of the variance-covariance matrix. The equivalent determinant is that of a hypothetical multivariate normal distribution whose mean probability density was obtained by potential functions. The bases of this modelling rule are evaluated by means of Monte Carlo experiments. The results on four datasets are used to measure the performances of this method, which equal and sometimes exceed the performances of parametric class-modelling methods based on linear and quadratic discriminant analysis which were used for comparison.
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    Correspondence analysis and adsorbate selection for chemical sensor arrays (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 455-465 
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    ISSN: 0886-9383
    Keywords: Correspondence analysis ; Cluster analysis ; Optimization ; Eigenanalysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carey et al. utilized principal components analysis (PCA) to analyze frequency shift data obtained from piezoelectric sensors formed by coating quartz crystals with 27 different GC stationary phases and tested using 14 analytes. The objective of the analysis was to determine an optimal reduced set of coatings for detection of the analytes. The results were correlated with those obtained from cluster analysis. In this paper the data are re-analyzed using correspondence analysis (CA). The advantage of using CA include a symmetric treatment of sensor coatings and analytes and better identification of the representation of the analytes in terms of the detection components. The results obtained by the conjunctive use of PCA, a varimax rotation and cluster analysis were obtained by CA.
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    Fuzzy multivariate rule-building expert systems: Minimal neural networks (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 467-486 
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    ISSN: 0886-9383
    Keywords: Expert system ; Neural network ; Fuzzy entropy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A fuzzy multivariate rule-building expert system (FuRES) has been devised which also functions as a minimal neural network. This system builds rules from training sets of data that use feature transformation in their antecedents. The rules are constructed using the ID3 algorithm with a fuzzy expression of classification entropy. The rules are optimal with respect to fuzziness and can accommodate overlapped and underlapped clusters of data. The FuRES algorithm combines the benefits obtained from simulated annealing and gradient optimization, which provide robustness and efficiency respectively. FuRES classification trees support OR logic in their inference. The system automatically generates meaningful and consistent certainty factors during rule construction. Unlike other neural networks, FuRES uses local processing which furnishes qualitative information in the rule structure of its classification trees and variable loadings of the weight vectors.
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
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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.1180050601
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
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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.1180050602
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    Multivariate calibration when data are split into subsets (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 487-501 
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    ISSN: 0886-9383
    Keywords: Calibration ; Locally linear models ; Discrimination ; Optimality ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A calibration situation is considered where the calibration data are split into subsets with good linear relationship between y and x within each group. Different strategies for good prediction in this case are proposed. Modifications for collinear data are considered and a simple simulated data set is used for illustration.
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    Rank-order analysis for robust multiresponse, multiblock comparisons: Evaluation of herbicide interactions (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 503-521 
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    ISSN: 0886-9383
    Keywords: Antagonism ; Bounded ordinal scale ; Herbicide interaction ; Inter block comparisons ; Non-parametric ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Studies of interactions among bioactive compounds are often difficult to interpret unambiguously. A priori assumptions about the nature of such interactions can seriously distort analysis of the data. By applying a rank order analysis appropriate to the naturally ordinal scale of response to xenobiotic insult, several co-herbicides were successfully identified from among numerous candidates in an experiment involving multiple blocks, rates and species. Moreover, underlying herbicide interactions were substantiated and identified which were not apparent by more traditional parametric analysis.
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    Laboratorio di Chemiometria, University of Perugia, Italy (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 537-543 
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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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    Comparison of measurement methods based on a model for the error structure (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 523-536 
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    ISSN: 0886-9383
    Keywords: Measurement errors ; Method comparison ; Mean square successive difference ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Comparison of methods is a technique often used for investigation of systematic errors of measurement methods. As concerns the design and analysis of such comparisons, much variety of opinion and practice exists. In one approach a few specimens are measured several times by different operators in different laboratories (reproducibility conditions) and in another approach several specimens are measured on one or a few occasions by one operator in the same laboratory (repeatability conditions). In this paper a model for the error structure of measurements is formulated and it is emphasized that one has to distinguish between two types of systematic errors: the first type depends only on the level of the measured quantity and the second type is specific for the separate specimens. On the basis of this model the information which can be obtained from the different designs of method comparisons is discussed. A new approach for the analysis of method comparisons with many specimens is also proposed.
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
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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.1180050101
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
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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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    Tutorial to robust statistics (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 1-20 
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    ISSN: 0886-9383
    Keywords: Averaging ; Median ; Outliers ; Regression ; Residuals ; Robustness ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this tutorial we first illustrate the effect of outliers on classical statistics such as the sample average. This motivates the use of robust techniques. For univariate data the sample median is a robust estimator of location, and the dispersion can also be estimated robustly. The resulting ‘z-scores’ are well suited to detect outliers. The sample median can be generalized to very large data sets, which is useful for robust ‘averaging’ of curves or images. For multivariate data a robust regression procedure is described. Its standardized residuals allow us to identify the outliers. Finally, a survey of related approaches is given. (This review overlaps with earlier work by the same author, which appeared elsewhere.)
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    Use of the Wronskian determinant in the study of multicomponent systems (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 21-35 
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    ISSN: 0886-9383
    Keywords: Wronskian determinant ; Multicomponent systems ; Derivative spectroscopy ; Spline functions ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of Wronskian determinants in the study of multicomponent systems is proposed. The general theory is presented and applied to the spectrophotometric determination of the number of linearly independent components-absorbers. A detailed study of a two-component system is presented and analysed. Numerical methods for smoothing and differentiation of digitized spectra via cubic splines are used.
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    Announcement (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 69-69 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Masthead (1991)
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    Journal of Chemometrics 5 (1991) 
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    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.1180050201
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    Diary (1991)
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    Journal of Chemometrics 5 (1991), S. i 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Editorial (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 71-71 
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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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    The use of a ratio method as an alternative to constrained deconvolution (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 85-95 
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    ISSN: 0886-9383
    Keywords: Deconvolution ; Gold's ratio ; Iterative deconvolution ; Chromatographic deconvolution ; Peak restoration ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper will consider the use of an iterative ratio technique called Gold's ratio method as an alternative to iterative constrained deconvolution methods for the restoration of overlapped and noisy chromatograpic peaks. The study will consist of first describing the technique and then evaluating its performance with respect to Jansson's deconvolution procedure. A Hewlett-Packard 5890A gas chromatograph will be used to generate most of the test data. The evaluation criteria will include convergence rates, peak area errors and variances, retention time variances and noise performance.
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    A new serial method for searching the optimum operating conditions of a technological process (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 73-84 
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    ISSN: 0886-9383
    Keywords: Optimization ; Technological process ; COMPLEX algorithm ; ANTICOMPLEX algorithm ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new program, named ANTICOMPLEX, has been specially written for searching the optimum conditions of a technological process. The algorithm is based on an iterative procedure with, at each step, a random sampling for a better exploration of the hyperspace of the parameters. Since the process is considered as a ‘black box’, the program operates by successive reductions of the variation domains with a strategy derived from some function optimization (COMPLEX). This approach is very flexible and the experimenter can stop the investigation at any series of experiments according to the desired accuracy for the optimum region. This program has been successfully tested on several real processes. This paper gives a complete description of the approach together with two illustrations on simulated processes.
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    The Laboratory for Chemometrics, University of Washington, Seattle (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 113-116 
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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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    Announcements (1991)
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    Journal of Chemometrics 5 (1991), S. 117-119 
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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.1180050208
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    Regression on multivariate images: Principal component regression for modeling, prediction and visual diagnostic tools (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 97-111 
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    ISSN: 0886-9383
    Keywords: Multivariate images ; Principal component regression ; Multivariate image regression ; Regression model ; Predicted image(s) ; Prediction quality scatter plot ; Visual diagnostic tools ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Regression between two blocks (usually called ‘dependent’ or Y and ‘independent’ or X) of data is a very important scientific and data-analytical tool. Regression on multivariate images is possible and constitutes a meaningful addition to existing univariate and multivariate techniques of image analysis. The regression can be used as a modeling tool or for prediction. The form of the regression equation chosen is dependent upon problem specification and information at hand. This paper describes the use of principal component regression (PCR). Both model building and prediction are presented for continuous Y-variables. The final goal is to supply new image material that can be used for visual inspection on a screen. Also, visual tools for diagnosis of model and prediction are provided, often based on derived image material. Examples of modeling and prediction are given for six channels in a seven-channel satellite image.
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    Masthead (1991)
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    Journal of Chemometrics 5 (1991) 
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    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.1180050301
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    Some issues in chemometrics with environmental applications (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 121-128 
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    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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    Splitting of calibration data by cluster analysis (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 49-65 
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    ISSN: 0886-9383
    Keywords: Calibration ; Cluster analysis ; Local linearity ; Mahalanobis distance ; Residual distance ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The topic of the present paper is the splitting of calibration data into subgroups with improved linearity in each group. The method proposed is based on a criterion which is a weighted average of a Mahalanobis distance and a squared regression residual. The algorithm used to find the solution is based on fuzzy clustering. Two examples are given to illustrate the theory.
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    Generalized simulated annealing for calibration sample selection from an existing set and orthogonalization of undesigned experiments (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 37-48 
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    ISSN: 0886-9383
    Keywords: Optimization ; Simulated annealing ; Calibration ; Experimental design ; Multicomponent analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Generalized simulated annealing (GSA) is an optimization procedure for locating the global optimum (maximum or minimum) of multidimenisonal continuous functions. GSA has been modified for optimization of discrete functions. Selection of calibration samples from an existing set defines discrete optimization and GSA is used to select optimal sets of calibration samples for specific analysis samples. The procedure is applied to near-infrared spectra. When compared to using the complete set of 37 calibration samples, concentration prediction errors were reduced 50%-100% by using select sets of two to seven calibration samples. Additionally, GSA was able to improve a poorly designed experiment. GSA devised augmented experimental designs such that the overall experimental design (original plus augmented) was more orthogonal than the original.
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    Computational methods in the chemical sciences, A. F. Carley and P. H. Morgan, Ellis Horwood, Ltd, Chichester, U.K., 1989. ISBN 0-85312-746-8 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 68-69 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Computerized multiple input chromatography, M. Kaljurand and E. Küllik, Ellis Horwood, Chichester, U.K., 1989. No. of pages: 225. ISBN 0-7458-0120-X. Price £45.00 (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 67-67 
    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.1180050107
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    Experimental design in chemometricsInvited Paper. (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 181-192 
    Details
    ISSN: 0886-9383
    Keywords: Chemometrics ; Systems theory ; Experimental design ; Multivariate analysis ; Measurement science ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Chemometrics is defined as the application of mathematical and statistical methods to chemical systems. Systems theory is seen to be useful for organizing and categorizing the inputs to and outputs from chemical systems. Advances in measurement science in the 1950s and 1960s, particularly in analytical chemistry, created a need for a multivariate approach to data analysis. Early chemometrics emphasized the use of structure-finding methods for existing data sets. In many instances, data sets can be obtained from designed experiments. Such data sets are more likely to contain the desired information and the data can usually be acquired at less cost. Renewed interest in statistical process control will provide many new, more robust data sets in the future.
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    URL: http://dx.doi.org/10.1002/cem.1180050306
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    Simultaneous analysis of Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) by spectrophotometry and the Kalman filter (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 193-199 
    Details
    ISSN: 0886-9383
    Keywords: Kalman filter ; Chemometrics ; 5-Br-PADAP ; Metallic ions ; Simultaneous spectrophotometric determination ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper describes the simultaneous determination of cobalt, nickel, copper, zinc and cadmium by spectrophotometry and the Kalman filter method. Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) react with 5-bromo-2-(2-pyridylazo)-5-diethylaminophenol (5-Br-PADAP) in the presence of cationic surfactant cetyl pyridinium bromide (CPB) to form five different coloured ternary complexes. The absorption curves of these complexes overlap severely in the scanning range 500-620 nm. The Kalman filter algorithm is successfully applied to resolve the overlapped absorption curves and therefore makes the simultaneous determination of these metallic ions possible without tedious pretreatment. The proposed method is applied to analyse the titled elements in synthetic samples and in environmental samples such as hair, fingernail and river water samples with satisfactory results.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050307
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    Step function technique for estimating data uncertainty in experimental results (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 201-209 
    Details
    ISSN: 0886-9383
    Keywords: Uncertainty ; Step function ; Additive model ; Transformation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An additive model is used to express the observed value of a sample characteristic as the sum of the true sample characteristic and a value of the data collection error, commonly known as experimental error. The data uncertainty of the experimental results (or of a survey data set) is defined as the expected squared error. The expected squarred error may change with the sample characteristic, e.g. the error moment could be concentration-dependent. The relationship between the error variance and the analyte concentration may not be very distinct. In such a case the data transformation to stabilize the error moments may not be appropriate. A step function is proposed as an alternative way to represent the second moment of the error. The data uncertainty is defined as the weighted average of the step values of the second raw moment of the error, using the appropriate proportions of the routine samples as weights. The data uncertainties associated with the different data collection stages were evaluated by using regional soil survey data.
    Additional Material: 3 Tab.
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    URL: http://dx.doi.org/10.1002/cem.1180050308
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    Expectation-maximization algorithm for regression, deconvolution and smoothing of shot-noise limited data (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 211-225 
    Details
    ISSN: 0886-9383
    Keywords: Shot noise ; Expectation-maximization ; Regression ; Deconvolution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple algorithm for deconvolution and regression of shot-noise-limited data is illustrated in this paper. The algorithm is easily adapted to almost any model and converges to the global optimum. Multiple-component spectrum regression, spectrum deconvolution and smoothing examples are used to illustrate the algorithm. The algorithm and a method for determining uncertainties in the parameters based on the Fisher information matrix are given and illustrated with three examples. An experimental example of spectrograph grating order compensation of a diode array solar spectroradiometer is given to illustrate the use of this technique in environmental analysis. The major advantages of the EM algorithm are found to be its stability, simplicity, conservation of data magnitude and guaranteed convergence.
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    Awards (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 126-126 
    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.1240140211
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    Microcolumn liquid chromatography of polycyclic aromatic hydrocarbons and some isomeric compounds on cyclodextrin stationary phases (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 117-122 
    Details
    ISSN: 0935-6304
    Keywords: Microcolumn liquid chromatography ; Cyclodextrin stationary phase ; Polycyclic aromatic hydrocarbons ; Isomeric compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Preparative-grade bonded β- and γ-cyclodextrin stationary phases were used as the packing material of liquid chromato-graphic analytical microcolumns. Although the resulting columns are characterized by relatively low efficiency, the high selectivity of the cyclodextrin phases nevertheless allows their successful use for the separation of different classes of isomeric compounds that are difficult to resolve on conventional LC stationary phases. Examples of baseline (or almost baseline) separations of a number of isomeric compounds, including isomeric polycyclic aromatic hydrocarbons, are presented to demonstrate the analytical potential of such columns. Retention behavior of the separated isomers is discussed based on the structure of the solute molecule and the possibility of its inclusion into the molecular cavity of cyclodextrin stationary phases.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140209
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    Optimizing temperature program and flow rates for apillary GC analysis of EPA-608 pesticides (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 18-24 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Dual-column analysis ; Pesticide analysis ; Organochlorine pesticides ; Temperature optimization ; Flow optimization ; Resolution mapping ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An approach is described for optimizing chromatographic conditions for dual-column analysis of U.S. EPA Method 608 pesticides. Sample throughput for environmental analysis of pesticides can be increased by performing the screening and confirmation analyses at the same time. This requires simultaneous injection, separation, and detection in a GC with dual inlets, columns, and detectors. Resolution maps for flow rate and temperature relationships of poorly resolved peak pairs for 5%-phenyl methyl silicone and 7%-cyanopropyl 7%-phenyl methyl silicone capillary columns are presented. Resolution of target pesticides on the 5%-phenyl methyl silicone column was much more sensitive to changes in flow and temperature-ramp rates than was the 7%-cyanopropyl 7%-phenyl methyl silicone column. Optimal conditions resulted in a run time of approximately 20 min.
    Additional Material: 11 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140106
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    Capillary electrophoresis: An integrated system with a unique split-flow sample introduction mechanism (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 10-14 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrophoresis ; Capillary zone electrophoresis ; HPCE ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The performance of an integrated capillary electrophoresis system with a novel split-flow sample injection mechanism and special high sensitivity UV absorbance detector is described. Sample introduction into the capillary is accomplished with a standard HPLC-type microliter syringe. The injected sample is divided proportionally between the separation capillary and an adjustable splitvent. The volume of sample introduced into the capillary can be manipulated by varying the length or the i.d. of the splitvent tubing; or the volume of sample injected. Data are presented showing reproducibility of retention time, peak height, and peak area; minimum detectability; and operation at short UV wavelengths.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140104
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    Influence of temperature control in capillary electrophoresis (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 200-203 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrophoresis ; Temperature control ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have investigated the influence of capillary temperature on migration time and peak area and have evaluated different cooling systems. It was found that for applied voltages below 15 kV (i.e. those most frequently used) temperature control effectively improves peak area reproducibility but has less effect on migration time.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140313
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    Carbowax-deactivated GC precolumns capable of resisting water? (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 212-214 
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    ISSN: 0935-6304
    Keywords: Capillary GC ; Uncoated precolumn ; Water-resistant deactivation ; Coupled LC-GC ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140317
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    Impact of wall modifications on protein elution in high performance capillary zone electrophoresis (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 65-67 
    Details
    ISSN: 0935-6304
    Keywords: Capillary zone electrophoresis ; Electroosmotic flow ; Silylation ; Amphoteric bonded phase ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140117
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    Chromatography calendar (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 71-72 
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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.1240140119
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    Masthead (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991) 
    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.1240140201
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    Sample decomposition in an electrically heated cold-trap inlet system for high speed gas chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 235-240 
    Details
    ISSN: 0935-6304
    Keywords: High speed capillary GC ; Metal capillary cold traps ; Thermal decomposition of analytes ; Effect of carrier gas ; Quantitative analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thermal decomposition of some hydrocarbon and chlorinated hydrocarbon compounds in metal capillary tubes used in an inlet system for high speed gas chromatography has been investigated. The metal tube is cooled to about -75°C by a flow of cold nitrogen gas in order to focus a vapor sample cryogenically. A capacitive discharge power supply is then used to heat the metal tube resistively in order to revaporize the sample and introduce it to the separation column as a plug 5-10 ms wide. The effects of tube temperature, tube material, sample vapor residence time, and type of carrier gas on thermal cracking are described. Use of a copper-nickel alloy tube resulted in less cracking than either pure platinum or pure nickel. Cracking is more significant with hydrogen as carrier gas than with helium. Cracking also increases with increasing sample residence time in the hot tube. Quantitative sample injection with minimum decomposition can be obtained for a variety of aliphatic and aromatic hydrocarbons and chlorinated hydrocarbon compounds.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140406
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    Mobilities of metal β-diketonato complexes in micellar electrokinetic chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 245-248 
    Details
    ISSN: 0935-6304
    Keywords: Capillary zone electrophoresis ; Micellar solution ; Metal complexes ; Acetylacetonates ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electrically neutral acetylacetonato complexes of chromium(III), cobalt(III), rhodium(III), and platinum(II) (or palladium(II)) have been separated successfully by capillary zone electrophoresis in a micellar solution of sodium dodecyl sulfate (SDS). The distribution coefficient of each metal complex between the SDS micelle and the aqueous solution surrounding the micelle was calculated from the capacity factor. A linear log-log relationship was found between the distribution coefficient and the partition coefficient of the complex between dodecane and water. The linear relationship was effectively used for prediction of both the distribution coefficients and the migration times of other metal complexes, such as palladium(II) acetylacetonate and chromium(III) 3-methyl acetylacetonate.
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    Permethylated cyclodextrins in the GC separation of racemic mixtures of volatiles: Part 1 (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 301-305 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Enantiomeric resolution ; Permethylated cyclodextrins ; Chromatographic behavior ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The chromatographic separation of racemic mixtures of volatile compounds by 2,3,6-trimethyl-α-, β- and γ-cyclodextrins is discussed. Columns were prepared by mixing the derivatized cyclodextrin with OV-1701 or hydroxy-terminated OV-1701 (OV-1701-OH) following Schurig's method [1]. About 130 racemates with widely differing structures were used to test the performances of 2,3,6-permethylated-α, β- and, γ-cyclodextrins mixed with the polysiloxane polymers in different ratios. The influence of the different types of cyclodextrin on racemate separation is shown, and some phenomena which might be helpful in the elucidation of the chromatographic behavior involved are also described. The influence both of the percentage of cyclodextrin in the polysiloxane, and of the operating conditions (carrier gas, flow rate, and temperature) in the separation of flavor and fragrance racemates is also evaluated.
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    Development of a new pyrolyzer for thermal desorption and/or pyrolysis gas chromatography of polymeric materials (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 269-272 
    Details
    ISSN: 0935-6304
    Keywords: Pyrolysis capillary gas chromatography ; Two-stage pyrolyzer ; Thermal desorption and pyrolysis ; Analysis of plasticizers and remaining polymer ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new vertical microfurnace-type pyrolyzer for thermal desorption and/or pyrolysis-gas chromatography has been developed. The pyrolyzer consists of two independent temperature-controlled ovens.Initially, in the desorption process, a sample cup containing the polymeric sample of interest is inserted into an oven at 300°C; the sample is then re-positioned at the upper part of the pyrolyzer where the temperature is maintained at room temperature. The resulting vaporized components such as residual solvents and additives give a desorption chromatogram. The relative peak intensities of desorbed plasticizers in acrylonitrile butadiene-rubber gave a relative standard deviation (RSD) of less than 2%.Subsequently, pyrolysis of the remaining polymer is conducted by dropping the sample cup into the second, pyrolyzing, oven at 55°C; at this stage the pyrogram is recorded.The resulting two chromatograms of desorbed components and pyrolysis products make it easier to characterize the polymer formulation than the complicated pyrogram obtained by an ordinary, single-step pyrolysis.
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    Separation of benzothiazole sulfenamides using micellar electrokinetic capillary chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 417-419 
    Details
    ISSN: 0935-6304
    Keywords: Micellar electrokinetic chromatography ; Capillary electrophoresis ; Benzothiazole sulfenamides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Combination of semi micro and micro packed column supercritical fluid chromatography with some other instruments for qualitative analysis (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 347-351 
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    ISSN: 0935-6304
    Keywords: Supercritical fluid chromatography (SFC) ; Semi micro packed columns ; Micro packed columns ; Fraction collection ; On-line coupling of SFC to FABMS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Capillary electrophoresis of immunoglobulin using flat capillary tubing (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 351-357 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrophoresis ; Flat capillary tubing ; Immunoglobulin ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140514
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    Characteristics of isobaric headspace extraction and applications to multicomponent systems (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 357-360 
    Details
    ISSN: 0935-6304
    Keywords: Static headspace analysis ; Gas chromatography ; Isobaric headspace extraction ; MHE method ; Distribution coefficient ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140515
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    The application of capillary SFC, packed column SFC, and capillary SFC-MS in the analysis of controlled drugs (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 537-541 
    Details
    ISSN: 0935-6304
    Keywords: Capillary SFC ; Packed column SFC ; Capillary SFC-MS ; Controlled drugs ; Modified mobile phase generation ; Negative temperature programming ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multi-component mixtures of controlled drugs, drug impurities, and adulterants have been analyzed by capillary SFC-FID, packed column SFC-UV, and capillary SFC-MS. Isocratic packed column SFC has been performed with binary and ternary mobile phases using a single syringe pump. The combination of capillary SFC and double focusing MS is described with reference to MS source pressures and the spectra obtained. The use of negative temperature programming in SFC is described.
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    Gas chromatographic enantiomer separation of agrochemicals using modified cyclodextrins (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 530-536 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Heptakis(2-O-methyl-3,6-di-O-pentyl)-γ-cyclodextrin ; Mixed cyclodextrin derivatives ; Phenoxypropionic acid herbicides ; Polychlorinated pesticides ; Enantiomer separation of chlordane ; Organophosphorus pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The enantiomers of phenoxypropionic acid type herbicides have been resolved by capillary gas chromatography employing modified cyclodextrins as chiral stationary phases. Excellent separations were obtained with columns containing a 1:1 mixture of per-O-pentylated and per-O-methylated γ-cyclodextrin.The enantiomers of the methyl esters of mecoprop and dichlorprop were also resolved on octakis(3-O-butyryl-2,6-di-O-pentyl)-γ-cyclodextrin. On this phase the order of elution of the enantiomers was temperature-dependent, the elution order being reversed as the temperature passed through the isoenantioselective temperature. This is the first time such behavior has been observed with cyclodextrin derivatives.The enantiomers of the polychlorinated polycyclic pesticides cis- and trans-chlordane, oxychlordane, heptachlor, heptachlorepoxide, and three chiral organophosphorus pesticides could be resolved using selectively derivatized cyclodextrin derivatives.
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    Computerized multiple input chromatography. M. Kaljurand and E. Küllik. Ellis Horwood, Chichester, 1989, 225 pp., ISBN 0-7458-0120-X/0-470-21228-4 (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 566-566 
    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.1240140813
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    Application of micro-HPLC for the determination of phenylurea herbicides in milk (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 696-698 
    Details
    ISSN: 0935-6304
    Keywords: Micro HPLC ; Phenylurea herbicides ; Food analysis ; 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.1240141014
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    Capillary GC analysis of alkyl lysophospholipids after derivatization with trimethylsilylbromide (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 699-701 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Derivatization ; Trimethylsilyl bromide ; Alkyl lysophospholipids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141015
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    Masthead (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991) 
    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.1240141101
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    Chromatography calendar (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 708-708 
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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.1240141019
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    An editor's ideas and opinions on publications in chromatography and related techniques (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 709-709 
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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.1240141102
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    Determination of traces of aromatic compounds in multicomponent mixtures by HRCGC (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 713-717 
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    ISSN: 0935-6304
    Keywords: Capillary GC ; Off-line LC preseparation ; Trace analysis ; Aromatic compounds in an n-alkane matrix ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The possibilities and difficulties of trace analysis of highly complex organic mixtures has been demonstrated by the analysis of traces of numerous aromatic substances in an n-alkane matrix with a boiling point range of 151-270°C. Single column high resolution capillary gas chromatography (under optimized conditions) was performed after an off-line LC preseparation step which had been evaluated using a model mixture.Gas chromatographic quantitation of the 191 aromatic compounds identified was performed with an internal standard; following splitless injection and separation on a polydimethyl-siloxane column under temperature-programmed conditions the compounds were detected by flame ionization. The response factors of aromatic hydrocarbons at trace levels were verified and the precision and reproducibility both of the GC determination and the overall analysis, including preseparation, were studied.Percentage by weight of individual aromatic compounds (mainly alkylbenzenes, indanes, naphthalenes, and acenaphthenes) was in the range 10-3 to 10-6.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141103
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    Analysis of pheromones: Enrichment on thick film capillary traps and GC detection with a living detector (EAD) (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 718-723 
    Details
    ISSN: 0935-6304
    Keywords: Thick film capillary traps ; Electroantennographic detection (EAD) ; Chemical communication ; Semiochemicals ; Pheromones ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Insect pheromones and other insect semiochemicals have been concentrated in capillary traps for thermal desorption and gas chromatographic separation. Whereas highly volatile compounds are not quantitatively retained by traps short enough to enable thermal desorption in the injector, quantitative trapping is possible on longer fused silica traps. Short traps coated with a 145 μm film of a polysiloxane were used for the quantitative determination of the constituents of a dung beetle attractant. By means of a “living detector” with the antenna of an insect as sensing element the compounds eluting from a gas chromatographic column, were screened for possible semiochemical activity.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141104
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    High resolution capillary gas chromatographic hydrocarbon-type analysis of naphtha and gasoline (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 729-737 
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    ISSN: 0935-6304
    Keywords: High resolution capillary gas chromatography (HRGC) ; Hydrocarbon-type analysis ; Gasoline and naphtha ; Precolumn sulfonation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A slightly modified, commercially available high resolution capillary gas chromatograph and a PC-based data processing system running proprietary software (“PONA”) have been employed in the development of a system for petroleum type analysis which would be equivalent or superior to the FIA (fluorescent indicator adsorption) method in terms of ease of use and the speed, variety, and accuracy of the analytical data produced.The system is capable of performing identification and quantitation of most of the individual components in a complex gasoline sample consisting of more than 230 components and can report weight percentage and/or volume percentage for each component as well as types by carbon number (e.g., isoparaffins, normal paraffins, olefins, naphthenes, aromatic compounds) within a ca. 70 minute analysis cycle.Precolumn sulfonation to trap olefins and aromatic compounds has been used as an complementary technique to the basic mass spectrometric identification of components of interest. The estimation of correction factors for weight percentage (or volume percentage) calculation are also discussed. Comparisons are made between this system and others, and the results indicate that the proposed method supersedes the conventional method employing FIA.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141106
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    Determination of additives in polyolefins and petroleum resin by capillary GC (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 639-642 
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    ISSN: 0935-6304
    Keywords: Capillary GC ; Analysis of additives ; Polymer ; Polyolefins ; Petroleum resin ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140920
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    Supercritical fluid extraction of polynuclear aromatic hydrocarbons from coal with off-line CGC-MS analysis (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 633-635 
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    ISSN: 0935-6304
    Keywords: Supercritical fluid extraction (SFE) ; Dynamic extraction ; Static extraction ; Polynuclear aromatic hydrocarbons (PAH) ; Capillary gas chromatography (CGC) ; CGC-MS ; 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.1240140917
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    Micellar electrokinetic chromatography of ionic compounds: The analysis of hop bitter acids (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 795-801 
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    ISSN: 0935-6304
    Keywords: Micellar electrokinetic chromatography ; Ionic compounds ; Hop bitter acids ; pH Effects ; Temperature effects ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Successful separation of the six major hop bitter compounds by micellar electrokinetic chromatography depends critically on precise pH control. Any factor which can affect the actual in-column pH must, therefore, also be carefully controlled: it has been found that temperature-induced changes of the buffer pH can cause loss of resolution and even reversals in elution order. The pH level at which the effects occur suggests that the pKa values of the analytes are modified by the micellar medium.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141204
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    Ozone-based sulfur chemiluminescence detection: Its applicability to gas, supercritical fluid, and high performance liquid chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 785-794 
    Details
    ISSN: 0935-6304
    Keywords: GC ; Supercritical fluid chromatography ; (SFC) ; Packed capillary HPLC ; Sulfur-selective detection ; Ozone-based sulfur chemiluminescence detection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The sensitive detection of sulfur-containing analytes is of interest in many industrial applications; selective detection is also desirable since these compounds are usually present at trace levels in difficult matrixes. The purpose of this article is to review the use of the Sievers® ozone-based sulfur chemiluminescence detector, and its coupling with gas chromatography, supercritical fluid chromatography, and high performance liquid chromatography. Detection limits, linearity, response factors, and selectivity are discussed for each of these techniques. Critical operational parameters for the SCD are also described. The use of other sulfur selective detectors for SFC and HPLC is also briefly summarized.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141203
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    Determination of streptomycin in pharmaceutical preparations by gas chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 808-810 
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    ISSN: 0935-6304
    Keywords: GC ; Streptomycin ; Maltol ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The antibiotic streptomycin can be reliably quantitated in injectable pharmaceuticals by GC. The manipulations are not difficult, and total analysis time for duplicate samples is less than twenty minutes.Reaction of the drug with aqueous sodium hydroxide solution generates maltol, which is extracted into chloroform prior to silylation. The silyl ether of maltol is then assayed, using naphthalene as internal standard. Duplicate analyses of twenty pharmaceutical samples showed a relative standard deviation of ±1.3%.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141206
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    Analysis of chemical warfare agents in water by solid phase extraction and two-channel capillary gas chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 811-815 
    Details
    ISSN: 0935-6304
    Keywords: Two-channel capillary GC ; Solid phase extraction ; Retention index monitoring ; Chemical warfare agents ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Solid phase extraction with commercial C-18 cartridges has been applied to the analysis of some well known chemical warfare agents in water samples. Different sample pretreatment and cartridge conditioning procedures, and different extraction solvents were tested to study the optimum conditions for efficient extraction and recovery of the compounds of interest. The eluates were analyzed with a two-channel gas chromatograph equipped with an autosampler and a retention index monitoring system.The suitability of this technique for real samples is discussed: the rapid hydrolysis of many of the compounds studied and the poor recoveries of the polar degradation products are practical limitations of the method.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141207
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    Use of literature values of temperature programmed retention indexes in qualitative analysis by isothermal gas chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 824-828 
    Details
    ISSN: 0935-6304
    Keywords: Capillary GC ; Temperature programming ; Retention index ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Numerous reports have appeared on the determination of temperature programmed retention indexes in gas chromatography and although chromatographic variables should be completely consistent with published data if such indexes are to be of use, the reproduction of such rigorous parameters is quite difficult. This report presents an approximate method for using published values of temperature programmed retention indexes in isothermal chromatography.In general, the temperature dependence of the isothermal retention indexes of a number of compounds can be expressed as a series of oblique lines on a plot with retention index as the abscissa and temperature as the ordinate; the elution order of the compounds at a given, isothermal, temperature is then indicated by the points at which the compounds' oblique lines cut the horizontal line corresponding to the temperature of interest.In linear temperature programmed chromatography, the horizontal line representing isothermal operation becomes, to a first approximation, a sloping line with a gradient corresponding to the programming rate: this has been verified experimentally and may be valid over a wide range of temperatures. This line can be used to predict isothermal retention indexes for use in qualitative analysis.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240141209
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    Editorial (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 73-74 
    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.1240140202
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    Development of a curie-point headspace sampler for capillary gas chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 79-82 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Multipurpose sample injector ; Curie-point desorption ; Curie-point pyrolyzer ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A Curie-point headspace sampler (CPHS) equipped with a purge and trap sampler has been developed for use with capillary gas chromatography. The new system can handle a variety of samples, including gases, liquids, and solids, and can also be used as a pyrolyzer.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140203
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    Automated analysis of volatile halogenated hydrocarbons in rainwater and ambient air by purge and trap capillary gas chromatography (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 83-90 
    Details
    ISSN: 0935-6304
    Keywords: Capillary gas chromatography ; Volatile halogenated hydrocarbons (VHH) ; Purge and trap technique ; Automated system ; Rainwater ; Ambient air ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An automated system employing a purge and trap technique with capillary gas chromatography and electron-capture detection (ECD) has been developed for the analysis of trace levels of volatile halogenated hydrocarbons and applied to the determination of the compounds in environmental samples such as rainwater and ambient air. The operation of the method, its application to environmental samples, and the results obtained are described. Use of the system ensured good chromatographic resolution and high accuracy, even with trace levels of the compounds.
    Additional Material: 13 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140204
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    GC with LC-like packed capillary columns (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991), S. 123-125 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Column technology ; LC-like packed capillary columns ; Hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Capillary columns of 0.3-0.35 mm internal diameter and 0.3-7.7 m length, packed with 3 to 30 μm octadecylsilica stationary phases as used for liquid chromatography, were applied to gas chromatographic separation of low boiling hydrocarbons. Van Deemter plots for these columns showed the optimum column efficiency to occur at linear velocities of 4-5 cm/s. A short column was applied to the rapid separation of components of a natural gas and impurities in standard gases, while a long column was applied to the separation of complex mixtures.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240140210
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    Masthead (1991)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 14 (1991) 
    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.1240140101
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