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  • 1990-1994  (1,511)
  • 1920-1924
  • 1991  (1,511)
  • Analytical Chemistry and Spectroscopy  (1,511)
  • 1
    Electronic Resource
    Electronic Resource
    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 
    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.1180050108
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  • 2
    Electronic Resource
    Electronic Resource
    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
    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.1180050301
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  • 3
    Electronic Resource
    Electronic Resource
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050314
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  • 4
    Electronic Resource
    Electronic Resource
    Likelihood techniques for interlaboratory calibration in the national stream survey (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 299-308 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050316
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  • 5
    Electronic Resource
    Electronic Resource
    Estimation of errors in absorbance ratio measurements (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 291-298 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050315
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  • 6
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050318
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  • 7
    Electronic Resource
    Electronic Resource
    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
    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.1180050401
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  • 8
    Electronic Resource
    Electronic Resource
    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050402
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  • 9
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050403
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  • 10
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050404
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  • 11
    Electronic Resource
    Electronic Resource
    Estimation in compositional data analysis (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 361-374 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050405
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  • 12
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050503
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  • 13
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050605
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  • 14
    Electronic Resource
    Electronic Resource
    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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  • 15
    Electronic Resource
    Electronic Resource
    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050202
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  • 16
    Electronic Resource
    Electronic Resource
    Editorial (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 71-71 
    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.1180050203
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  • 17
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050204
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  • 18
    Electronic Resource
    Electronic Resource
    The Laboratory for Chemometrics, University of Washington, Seattle (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 113-116 
    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.1180050207
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  • 19
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050205
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  • 20
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050206
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  • 21
    Electronic Resource
    Electronic Resource
    Announcements (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 117-119 
    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.1180050208
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  • 22
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050313
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  • 23
    Electronic Resource
    Electronic Resource
    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
    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.1180050101
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  • 24
    Electronic Resource
    Electronic Resource
    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050102
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  • 25
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050105
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  • 26
    Electronic Resource
    Electronic Resource
    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 
    Details
    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.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050104
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  • 27
    Electronic Resource
    Electronic Resource
    Tutorial to robust statistics (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 1-20 
    Details
    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.)
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050103
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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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050310
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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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050311
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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 
    Details
    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.
    Additional Material: 7 Tab.
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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 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050408
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  • 32
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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 
    Details
    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.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050604
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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 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050606
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  • 34
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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 
    Details
    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.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050106
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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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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
    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.1180050201
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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 
    Details
    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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    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 
    Details
    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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    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.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050306
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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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    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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050307
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  • 42
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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 
    Details
    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.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050504
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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 
    Details
    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.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050505
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050602
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  • 45
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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 
    Details
    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.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180050603
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    Announcement (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 69-69 
    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.1180050109
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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 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050302
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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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    Recent developments in multivariate calibrationInvited Paper. (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 129-145 
    Details
    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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    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 
    Details
    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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    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.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050309
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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 
    Details
    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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    Announcement (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. 416-416 
    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.1180050411
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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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  • 55
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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 
    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.1180050409
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  • 56
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    Electronic Resource
    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
    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.1180050501
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  • 57
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    Diary (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991), S. i 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050502
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  • 58
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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 
    Details
    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.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180050506
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  • 59
    Electronic Resource
    Electronic Resource
    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 5 (1991) 
    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.1180050601
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  • 60
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    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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  • 61
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    The mass spectrum of mercury/cesium complex clusters (Hg)n Cs+ ranging up to m/z = 118 000 (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 437-440 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The mass spectrum of mercury/cesium complex clusters (Hg)nCs+ is observed up to m/z=118 000 (n = 590). Singly charged clusters are produced by Cs+ ion bombardment. The presence of an alkali metal in the ionization process yields cluster ions of the form (Hg)nX+. The clusters are analysed using the grand-scale mass spectrometer, GEMMY, at Osaka University. The mass resolution of the instrument is high enough to resolve each cluster up to m/z=70 000. From the pattern of cluster distribution, the structrues of the large clusters can be studied. The number of Hg groups in metastable decay increases with the cluster size n. The ion intensities of the mercury/cesium clusters are much stronger than that from CsI (used for mass calibration). The mass spectrum of the clusters can therefore easily be utilized for direct mass calibration up to m/z=70 000.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290051003
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  • 62
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    Massive cluster impact mass spectrometry: A new desorption method for the analysis of large biomolecules (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 441-445 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: A new ion desorption method is described that utilizes a primary beam of massive, multiply charged cluster ions to generate secondary ions of peptides in a glycerol matrix. The massive cluster ion beam is generated via electrohydrodynamic emission using a 1.5 M solution of ammonium acetate in 30% aqueous glycerol. Negaitve ion spectra of peptides obtained using this technique show greatly decreased relative intensities for fragment ions and ‘chemical noise’ background when compared to spectra obtained using a xenon atom primary beam. The near absence of fragmets derived from radiation damage to the sample solution is attributed to the impact of primary particles with energies less than 1 eV/nucleon.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051004
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  • 63
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    Differentiation of type 1 and type 2 chain linkages of native glycosphingolipids by positive-ion fast-atom bombardment mass spectrometry with collision-induced dissociation and linked scanning (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 456-462 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Two underivatized glycosphingolipids, Leb and Ley, isomeric in carbohydrate structure (Fucα1 → 2Galβ1 → 3[Fucα1 → 4]GlcNAcβ1 → 3Glcβ1 → 4Glcβ1 → 1Cer and Fucα1 → 2Galβ1 → 4[Fucα1 → 3]GlcNAcβ1 → 3Galβ1 → 4Glcβ1 → 1Cer, respectively), were analyzed by positive-ion fast-atom bombardment (FAB) mass spectrometry with high energy collision-induced dissociation (CID) and linked scanning. The two isomers were distinguishable by the abundance of product ions derived from the non-reducing terminal tetrasaccharide fragment via sequential β-eliminations of vivinaliy linked saccharide residues. Following earlier studies from other laboratories, which have dealt primarily with positive-ion FAB-CID mass spectrometry of simple model oligosaccharides, these results exemplify the practical application of two-sector methodology to underivatized complex glycoconjugates commonly encountered in the biomedical field.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290051007
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  • 64
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    Characterization of the mycotoxin fumonishin B1: Comparison of thermospray, fast-atom bombardment and electrospray mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 463-468 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The utility of the thermospray mass Spectrometry (TSMS), fast-atom bombarment mass spectrometry (FABMS), and elctropray mass spectrometry (ESMS) for the analysis of Fumonisin B1 is investigative. In Additional, the analysis of two stanards of Fumonisim B1 as well as an inculated corn culture extract that contained Fumonism B1 is reported. The result of these efforts show that ESMS, as Well as FABMS and a combination of FAB and tandem mass spectrometry (FABMS/MS), provide useful data for the characterization of Fumonisin B1. The detection limit was 50 pg for Fumonism B1 when analyzed by full scan FABMS, and 5 pg when analyzed by single-reaction monitoring FABMS/MS.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290051008
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  • 65
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991) 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051201
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  • 66
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    Thermally induced dissociation of ions from electrospray mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 582-585 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The thermally induced dissociation (TID) of inos at near atmospheric pressure, followed by their mass spectraometric analysis, is demonstrated. The TID occurs in a heated metal capillary interface, and should be broadly applicable to any system capable of producing ions at high pressure. The heated capillary provides a reaction vessel, potentially very useful for kinetic and mechanistic studies of ions. The technique has been applied to the fragmentation of large multiply charged ions from an electrospray ionization source. Preliminary results show that stability for multiply protonated petide or protein molecules in inversely related to its charge.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051203
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    Analysis of human pictuitary growth hormone and its charge varriants by fast-atom bombardment mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 579-581 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: There is evidence that even highly purified preparations of human growth hormone are not homogenous, but contain charge as well as size variants. The charge heterogeneity was suggested to be due to deamidation of the native hormone. To verify this we have applied peptide mapping followed by fast-atom bombardment mass spectrometry (FAB-MS), in order to identify fragments containing the altered amino acids. Growth hormone was purfied from human pituitaries and the differently charged forms were separated by column electrophoresis in agarose suspension. The isolated components were treated with trypsin and analysed directly by FAB-MS without prior separation by reversed-phase high-performance liquid chromatography (RP-HPCL). Using this technique, approximately 80% of the normone structure was recovered and two deamidation sites were found in the fragment T15 (FDTNSHNDDALLK). The results clearly elucidated the potential use of FAB-MS for the fast secreening of other variants of the growth hormone which are known to exist.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290051202
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  • 68
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    Quantitative analysis of the molecular species of monosialogangliosides by continuous-flow fast-atom bombardment mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 618-621 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Negative-ion continuous-flow fast-atom bombardment mass spectroemtry was evaluated asa means for the quantitative analysis of N-acetylneuraminyl-galactosyl-glucosyl ceramide (NeuAc-GM3) and N-acetylgalactosaminyl-(N-acetylneuraminyl)galactosyl-glucosyl-ceramide (NeuAc-GM3). This study was carried out on a 7070-EQ mass spectrometer (VG Analytical, Manchester, UK) using a home-made continuous-flow fast-atom bombardment probe with a mixture of methanol +water+triethanolamine (70:27:3, v/v/v)as the mobile phase. Utilizing 100 ng of acetyl-lysogalactosyl-N-acetylgalactosaminyl-(N-acetylneuraminyl)galactosyl-glucosylceramide (acetyl-lysoGM1) as an internal standard curves for NeuAc-GM3 d18:1-16 0, NeuAc-GM3 d18:1-18:0 and Neuac-GM3 d18:1-18:0 were found to be linear over the range 5-250ng, with associated correlation coefficients of 0.990-0.997. The lower limit of detection was found to be 2.5ng. Satisfactory results could also de obtained when the calibration curves were derived from the deprotonated molecular ions of a mixture of the NeuAc-M2 and NeuAc-GM3 classes. Using this approach, quantitative determination of NeuAc-GM3 d18:1-16:0 from rat adrenal gland was performed sing N-acetylneuraminic acid assay as a test control. We found 278±36 ng of this species in 1 mg of tissue (three replicate experiments). The procedure represents a senstive method for the quantitation of mionosialogangliosides and its capability to give molecular species information.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290051210
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  • 69
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    Investigation of products arising from enzymatic digestion of advanced glycated albumin by high-performance liquid chromatography/mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 624-628 
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    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The structural investigation of the products arising from 28 days incubation of albumin with high glucose concentration and further enzymatic hydrolysis has been carried out by means of high-performance liquid chromatography/mass spectrometry (HPLC/MS) under plasmaspray conditions. By this approach many different compounds have been detected, and for most of them, possible structures have been proposed on the basis of literature data and molecular weight assignments.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290051212
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    Electron avalanche desorption: A new soft-ionization technique for non-volatile and/or thermally labile molecules (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 32-34 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: A new ionization technique based on a modification of the conventional plasma-desorption mass spectrometric apparatus is described. An electron avalanche produced by the microchannel plates of a secondary electron multiplier is found to desorb a sufficient amount of (quasi-)molecular ions of non-volatile thermally labile molecules. Spectra of several substances with molecular masses up to 1250 u are presented. The mechanism of electron avalanche desorption is now under investigation.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050109
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    Heats of formation of BF4- ions and the fluorine anion affinity of BF3 molecules (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 37-39 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The effusion method, together with mass spectral analysis, has been used to study ion/molecule equilibria involving the negative ion BF4-. The experimental data obtained have made it possible to calculate enthalples for the reactions: and the enthalpy of formation ΔHf(BF4-, 298) as ( -1716±8) kj/mol. The fluorine anion affinity of BF3 has been determined as FA((BF3)g, 298)=(331±8)kj/mol-1 and compared with Literature data.
    Additional Material: 4 Tab.
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    URL: http://dx.doi.org/10.1002/rcm.1290050111
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    Unimolecular decomposition of M+· and [M + H]+ species of some fluorosubstituted acyclic nucleoside analogs (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 72-77 
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    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Electron ionization and fast-atom bombardment mass spectrometry are shown to provide a valid analytical tool for the structural characterization of the title compounds. In fact, diagnostic fragmentation pathways were observed depending on the presence of different substituents (benzyloxy, p-tolylthio, p-tolylsulphinyl) as swell as of different bases. Regioisomeric compounds could be differentiated by kinetic energy release measurements.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290050206
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    Direct determination of the sequence of destruxins (cyclodepsipeptides) using negative-ion fast-atom bombardment mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 86-91 
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    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Fast-atom bombardment negative-ion mass spectra of various natural destruxins (cyclodepsipeptides) using a glycerol matrix are investigated to clarify their regular pattern of fragmentation. Deprotonated molecules allow characterization of the molecular weight. Also, at lower masses, anion Yi′- of significant intensities permit the determination of their amino acid sequences.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290050209
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991) 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050601
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    Comparison between a quadrupole and an emission spectrometer in the determination of low level 15N abundance (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 48-50 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The use of stable isotopes in ecosystem studies is increasing, due to the possibility of obtaining information on source/sink balances in the environment. Carbon, nitrogen oxygen and sulphur all have more than one stable isotope, and their isotopic concentration can be measured with precision by mass spectrometry. The use of this technique in environmental studies is not yet extensive, due both to the lack of a chemical and geochemical background of many ecologists, and the high cost of mass spectrometers. In this paper we report some experiments on the determination of 15N abundance in low -enriched nitrogenous materials (0.366-0.998% abundance) by two comparable low-cost instruments: an emission spectrometer (Jasco NIA I) and a quadrupole mass spectrometer (Rial QM 130-CS).
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290050114
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    Facile assignment of sequence ions of a peptide labelled with 18O at the carboxyl terminusThis paper was presented in part at the 39th ASMS Conference on Mass Spectrometry and Allied Topics, Nashville, Tennessee, 1991. (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 312-315 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The combination of collision-induced dissociation (CID) and linked-scan analysis was used for analysing the sequence ions from the precursor ion of a peptide, which had been labelled with 18O at its carboxyl terminus (C-terminus) using 40 atom % H218O. The CID and linked-scan mass spectrum of the labelled peptide gave two series of sequence-ion signals: the one, originating from the C-terminus of the labelled peptide, showed a doublet signal due to the part-incorporation of 18O into the carboxyl group at the C-terminus, while the other, originating from the amino terminus (N-terminus), has the natural isotopic ion distribution. From the distribution of the isotopic ions in a single CID spectrum, the sequence ions containing the C-terminus could be readily differentiated from those containing the N-terminus, allowing the facile assignment of sequence ions to the amino-acid sequence of peptide by CID and linked-scan analysis. This method was successfully applied to determination of the amino-acid sequence of the light-chain of mouse anti-porphyrin monoclonal antibody.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290050703
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    High mass-resolution using a quadrupole ion-trap mass spectrometer (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 327-329 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Modifications have been made to the quadrupole ion-trap mass spectrometer (ITMS) to improve the resolution. An offset-digital-to-analog converter/attenuator network is used to slow down the scan rate in the mass-selective instability mode of operation with reasonance ejection. Attenuations of the scan rate by 200 to 700 times increase the resolution from 500 (with no attenuation) to 40 000 and 100 000 (full width at half maximum), respectively, for the [M + H]+ peak of substance p (m/z 1348). These improved resolutions are achieved in experiments which use resonance ejection to extend the mass-to-charge range.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/rcm.1290050706
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    Fast-atom bombardment mass spectrometry of peptide derivatives with diethylpyrocarbonate (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 336-339 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The reaction products of five peptides with diethylpyrocarbonate, a site-specific reagent for histidine residues and amino groups, have been synthesized, isolated by high-performance liquid chromatography (HPLC) and identified by fast-atom bombardment (FAB) mass spectrometry. Peptides containing histidine, as well as compounds resulting from the N-carboethoxylation of terminal amino groups and the histidine imidazole ring, provide a derivative produced by cleavage of the histidine heterocyclic ring through a Bamberger reaction. The main masss spectral features of these derivatives are discussed in comparison with structurally related compounds. HPLC along with with FAB MASS spectrometry shows itself to be a suitable technique for the characterization of these structures.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050708
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  • 79
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    10th Anniversary Meeting of the finnish Mass Spectrometry Group (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. i 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050711
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  • 80
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    A phenomenological description of a black hole for collisionally induced decomposition products in ion-trap mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 343-348 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Through extensive studies of collisionally induced decompositions of different precursors by ion-trap mass spectrometry, the presence of a shadow region was demonstrated. If fragment ions fall into the stability diagram at a qz value of ∼0.78, their absolute intensities drop almost to zero. In order to test this phenomenon, different precursors and different collisionally produced fragment ions have been examined and in every case the fragment at qz = 0.78 disappeared, suggesting that such qz values can be considered as black holes in the microcosmos of the ion-trap mass spectrometer.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050802
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  • 81
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    Ethane elimination from C11H24+. isomers. The effect of the position of formation of the neutral in relation to the ionic partner on the competitiveness of ion/neutral complex-mediated eliminations (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 357-358 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Competition between loss of ethyl and ethane elimination through [C2H·5 C9H19+] complexes is assessed as a function of the initial location of the two partners relative to each other. Ethyl loss is favored when that species originates from near the end of the chain, but ethane elimination increases steadily in relative importance as the site of cleavage is shifted towards the middle of the chain and is dominant when the ethyl is cleaved from the middle carbon. It is speculated that when the center-of-charge and the center-of-mass of the complex are substantially away from each other, individual rotation of the partners causes the ethyl group to spend relatively litle time near the hydrogen atoms it can abstract, favoring simple dissociation over ethane elimination. When the two centers approximately coincide, it is supposed that the ethyl group spends much of its time near abstractable hydrogen atoms, favoring ethane elimination.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050805
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  • 82
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    Latest VB Laserlab developments (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. i 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050314
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  • 83
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    Matrix/sample interactions in ultraviolet laser-desorption of proteins (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 145-148 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Examination, by optical microscopy, of the matrix/analyte morphology of a sample propared from a droplet in matrix-assisted UV laser-desorption mass spectrometry (MUVLDMS) reveals that the matrix crystallizes to a large extent, thus altering the concentration of the material in regions on the surface from that of the bulk applied solution. Microscopy reveals that vanillic acid and to a lesser extent nicotinic acid matrices form prominent crystalline rings around the dried sample spot while sinapic acid forms a more uniform dispersion of the crystallized matrix. Insulin analyte investigated in this report tendss to form a thin isotropic phase in the center of the drops. The first reported use of a KrF excimer laser (249 nm) in MUVLDMS is also discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050402
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  • 84
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    Mass spectral fragmentation patterns of deuterated hexanitrobibenzyl and hexanitrostilbeneContribution No. 3, Department of Environmental Sciences and Energy Research, Weizmann Institute of Science. (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 164-168 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Mass-analysed ion kinetic energy (MIKE) spectrometry with collision-induced dissociation (CID) has been used to study the fragmentation processes of the MH+ ions produced by chemical ionization (CI) of a series of deuterated hexanitrostilbene (HNS) and hexanitrobibenzyl (HNBB) compounds. Typical fragment ions obtained in both groups were due to loss of OR′, 2OR′ and NO2 and due to the cleavage of the CC single bond in HNBB and of the double bond in HNS. In HNS there is a preferential loss of NO. A great similarity was observed between the fragmentation pattern of 2,4,6-trinitrotoluene (TNT) and that of HNS. In negative-ion chemical ionization (NCI) the fragment ion which forms the base peak in the mass spectra of the HNS compounds is the [(M/2)+O]- ion, while in the HNBB compounds it is the [M/2]- ion.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050406
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  • 85
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    Energetics of gramicidin S after UV laser desorption from a ferulic acid matrix (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 378-382 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Photoionization with coherent 118 nm vacuum ultraviolet light is applied to study kinetic energies of gramicidin S and ferulic acid molecules, laser desorbed from a ferulic acid matrix with 266 nm light. Analysis of the matrix photodecomposition products shows decarboxylation as a main photochemical pathway involved with desorption. Entrainment of the polypeptide by the matrix molecules is found under typical conditions. However, the velocity distributions are not particularly narrow, being at most borderline supersonic.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050811
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  • 86
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991) 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050901
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  • 87
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    Differentiation of taurochenodeoxycholate from taurodeoxycholate by collision-induced dissociation of pseudomolecular anions generated by fast-atom bombardment (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 196-197 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The conjugated bile acids taurochenodeoxycholate and taurodeoxycholate are indistinguishable from analysis of their fast-atom bombardment spectra. Both the positive- and negative-ion spectra show prominent pseudomolecular ions, but little fragmentation. Collision-induced dissociation of the negative pseudomolecular ions reveal structural differences between the two isomers which are evident in the resultant daughter-ion spectra. Thus the two isomers can be differentiated.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050411
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  • 88
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    Modification of a commercially available thermospray interface and its use for the analysis of sulfonated azo dyes by liquid chromatography/mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 203-205 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: A standard commercial thermospray interface was modified by replacing the stainless-steel capillary by another stainless-steel capillary with a larger internal diameter. A fused-silica capillary was then placed within the whole length of the stainless-steel capillary and connected to the liquid chromatograph. A thermospray interface modified in this way exhibits a more inner surface, resulting in an increased sensitivity for analysing sulfonated azo dyes. Analysis of sub-microgram quantities is possible only with the modified interface.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050413
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  • 89
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    Conformational changes in proteins probed by hydrogen-exchange electrospray-ionization mass spectrometry (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 214-217 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Hydrogen-exchange electrospray-ionization mass spectrometry is demonstrated to be an effective new method for probing conformational changes of proteins in solutions. The method is based on the mass spectrometric measurement of the extent of hydrogen/deuterium exchange that occurs in different protein conformers over defined periods of time. Results are presented in which hydrogen-exchange electrospray-ionization mass spectrometry is used to probe conformational changes in bovine ubiquitin induced by the addition of methanol to aqueous acidic solutions of the protein.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050415
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  • 90
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    Investigation of collisional-activation decomposition process and spectra in the transport regions of an electrospray single-quadrupole mass spectrometer (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 263-268 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The use of collisional-activation dissociation (CAD) in the electrospray region was evaluated for generating structural information on several pesticides and antibiotics. The collision energy used to generate the CAD spectra could be varied easily by changing the capillary/skimmer potential difference, imparting fromOeV to above 16 eV internal energy to the near thermal ions generated by electrospray, The internal energy distribution for low-energy collisions (capillary/skimmer potential difference of 20 V) closely matches the curves generated by a triple-quadrupole mass spectrometer. Furthermore, the CAD spectra for selected compounds generated by electrospray in the transport region at a capillary/skimmer potential differences of 30-50 V closly resembled those obtained from the [M + H]+ ion by a triple quadrupole using 30eV collision energy. The CAD of ions in the transport region resulted in 70% to 80% daughter-ion yields and minimal loss in overall ion current compared to the ion current for protonated or cationized parent molecules. The major daughter ions for 10 pg of Aldicarb and penicillin G could be detected (signal-to-noise ratio〉5) under full-scan CAD conditions.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050604
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  • 91
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    Calendar of events (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. i 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050613
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991) 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050701
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  • 93
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    Collision-induced liquid secondary-ion mass spectra of oxytocin derivatives. A study of the influence of modifications in the disulfide bond on the adjacent peptide bond cleavage (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 316-318 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The influence of the inductive effect of modifications in the disulfide bridge in oxytocin analogs on the cleavage of the neighboring peptidic bond was studied. A correlation between the inductive constant of the group in the disulfide bridge and the particular fragment ion abundance was observed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050704
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  • 94
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    A new edition of the Eight Peak Index of Mass Spectra (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. i 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050911
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  • 95
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    Calendar of events (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. ii 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290050912
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  • 96
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    Masthead (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991) 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051001
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  • 97
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    Specific reactivity of the ‘magic bullet’ matrix in the negative-ion fast-atom bombardment mass spectra of organic anions (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 469-471 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The magic bullet matrix shows a noticeable and specific reactivity towards two organometallic anions (borate and silicate). Thus, before selecting this matrix to study organic salts by fast-atom bombardment mass spectrometry, it is necessary to check for this specific reactivity.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051009
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  • 98
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    Aromatic hydrocarbon derivatives of fullerences (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 472-474 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The fullerences C60 and C70 form adducts with toluene, p-xylene and other aromatic compounds when refluxed in these solvents in the presences of FeCl3. Benzene derivatives are produced only when bromine is also present. Mass spectra of the reaction mixtures indicate the presence of derivatives including 1:1 adducts, as well as products of multiple additions of the aromatic molecules and their dehydrogenation products. Tandem mass spectrometry provides evidence for C—C bonds formation between the adducts and fullerences.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051010
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  • 99
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    Pyrolysis/mass spectrometry and pyrolysis/gas chromatography/mas spectrometry analysis of polymers (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 507-511 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The potential of pyrolysis/gas chromatography/mass spectrometry in the study of the chemical composition and structure of polymers and copolymers is demonstrated, and results obtained on polysilane copolymers, phenol-formaldehyde polycondensates and diol modified epoxy resins are presented. Temperature/time-resolved pyrolysis mass spectrometry, carried out in the direct inlet of a mass spectrometer, revealed the presence of monomer and oligomer residues and of volatile additives in epoxy resin samples. Basic information was also obtained on the mechanism of thermal decomposition reactions in polysilane copolymers and diol modified epoxy resins.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051105
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  • 100
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    Mass spectrometry of nuphar alkaloids (1991)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 5 (1991), S. 518-523 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: This paper summarizes the data obtained during the last 20 years on the mass spectrometric behaviour of C15 and thio-C30 nuphar alkaloids. The usefulness of this technique in the solution of stereochemical problems is confirmed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290051107
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