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  • Analytical Chemistry and Spectroscopy  (25,033)
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  • 1
    Electronic Resource
    Electronic Resource
    Separation and Detection of Metal Ions in Ecological Samples by Capillary Zone Electrophoresis with Indirect UV Detection (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 511-514 
    Details
    ISSN: 0935-6304
    Keywords: CZE ; indirect UV detection ; metal ions ; ecological samples ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 5 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Determination of Cinnamomi Constituents by High-performance Liquid Chromatography and Capillary Electrophoresis (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 561-564 
    Details
    ISSN: 0935-6304
    Keywords: Retention factors ; Cinnamomi ramulus ; high-performance liquid chromatography ; capillary electrophoresis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 3 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    Ion Chromatography of Inorganic Anions on Graphitic Carbon as the Stationary Phase (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 590-594 
    Details
    ISSN: 0935-6304
    Keywords: Ion chromatography ; graphitic carbon stationary phases ; anions ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Inorganic anions could be separated on porous graphitic carbon stationary phases in ion chromatography. Ion exchange between eluent anions and sample anions on the stationary phase was confirmed by the retention behavior and the possibility of indirect photometric detection. The elution order of anions was different from that observed for commercially available anion exchangers. Chloride, nitrate, and sulfate contained in tap water could be determined in 7 min.
    Additional Material: 6 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    Characteristic Stationary Phase Constants for Two Popular Open-Tubular Column Stationary Phases for Gas Chromatography (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 603-608 
    Details
    ISSN: 0935-6304
    Keywords: Solvation parameter model ; ystem constants for poly(dimethyldiphenylsiloxane) HP-5 and poly(ethylene glycol) HP-INNOWax stationary phases ; temperature ; molecular interaction ; retention models ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 1 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Characterization of Inulins by Capillary Electrophoresis with Laser Induced Fluorescence Detection (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 656-658 
    Details
    ISSN: 0935-6304
    Keywords: Capillary electrophoresis (CE) ; laser induced fluorescence detection (LIFD) ; fluorescein isothiocyanate (FITC) ; inulin ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 3 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    RP-HPLC Method for the Separation of Some Phenol Derivatives Using Gradient Elution and UV Detection (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 699-701 
    Details
    ISSN: 0935-6304
    Keywords: Phenol derivatives ; RP-HPLC separation ; short RP column ; gradient elution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---No abstract
    Additional Material: 1 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Solid-Phase Microextraction of Pyrethroid Pesticides from Water at Low and Sub-ppt Levels at Different Temperatures (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 485-488 
    Details
    ISSN: 0935-6304
    Keywords: Pyrethroids ; solid-phase microextraction ; water analysis ; temperature ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---Synthetic pyrethroids are increasingly being used for insect control on field crops because of their advantageous environmental properties such as short field life, broad spectrum of insecticide activity, and relatively low mammalian toxicity. In the present work, experimental conditions were optimized for trace analysis of pyrethroids in water by using solid-phase microextraction followed by capillary gas chromatography. Effects of temperature, SPME-fiber diameter, and matrix were studied. SPME used off-line with a gas chromatograph electron-capture detection (GC-ECD) showed a linear response over a wide concentration range. Our results showed a strong temperature effect on pyrethroid extraction yield. The detection limit after 5 min of SPME-fiber exposure to the samples changed from 1 ppb (at 30°C) to 0.1 ppt (at 90°C), which is a 10000 increase in pyrethroid detection. The standard deviations of the analyte peak area ratios were typically in the range of 1-7% at 30°C and of 3 to 15% at 90°C. Best conditions for pyrethroids analysis were achieved using high temperature solution and a 100 μm polydimethylsiloxane fiber. No matrix (river water) influence was observed on detection of the investigated pyrethroids.
    Additional Material: 6 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Group-Type Identification of Oil Samples Using Comprehensive Two- Dimensional Gas Chromatography Coupled to a Time-of-Flight Mass Spectrometer (GC×GC-TOF) (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 507-510 
    Details
    ISSN: 0935-6304
    Keywords: Comprehensive two-dimensional GC ; time-of-flight ; oil analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---In this work a comprehensive two-dimensional system (GC×GC) was coupled to a time-of-flight mass spectrometer (TOF/MS) for the analysis of oil samples. Group-types like the alkanes and saturated cyclic compounds (naphthenes), which are present in oil, are shown separately by selecting their unique masses. On selecting appropriate ion fragments, this method also permits the determination of sulfur- and oxygen-containing species in oil. Former results obtained by FID detection could be confirmed. After proper selection of unique ions in GC×GC-TOF both selectivity and sensitivity increase.
    Additional Material: 6 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    New molecular descriptors for 2D and 3D structures. Theory (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 263-272 
    Details
    ISSN: 0886-9383
    Keywords: Molecular descriptors ; Principal component analysis ; Chemometrics ; Pattern recognition ; Total surface area ; PCDD PCDF ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New theoretical molecular indices are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calcualted from the (x, y, z) co-ordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules, molecular fragments, macromolecules and molecular conformations in a unitary conceptual framework. Their interpretability is quite evident and is defined by the same mathematical properties as the algorithm used for their calculation. Examples on the total surface area, toxicity of PCDD and PCDF and reaction rate of catalysed reactions show a high modelling power of these indices.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180080405
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  • 10
    Electronic Resource
    Electronic Resource
    Multivariate Datenanalyse. Methodik und Anwendung in der Chemie und Verwandten Gebieten, R. Henrion and G. Henrion, Springer, Berlin, 1995, ISBN 3-540-58188-X, 261 pp., DM128.00 (excl. VAT) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 524-525 
    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.1180090611
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  • 11
    Electronic Resource
    Electronic Resource
    The Unscrambler®, Version 5.5. Multivariate analysis software for MS-DOS. Available from CAMO A/S, Olav Tryggvasons Gate 24, N-7011 Trondheim, Norway (Telephone: (+47) 7351 4966, Fax: (+47) 7351 4257) or from CAMO USA, 435 Blake Street, Menlo Park, CA 94025, U.S.A. (Telephone/Fax: (+1 415) 324-4286, Internet: teledyn@netcom.com). Single-copy price NOK 26 900 commercial, NOK 18 800 non-commercial, NOK 11 900 academic (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 527-529 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090612
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  • 12
    Electronic Resource
    Electronic Resource
    Comment (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 229-229 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090310
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  • 13
    Electronic Resource
    Electronic Resource
    Stone and jonathan versus mager debate (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 230-231 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090311
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  • 14
    Electronic Resource
    Electronic Resource
    A rigorous QSAR analysis? (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 232-236 
    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.1180090312
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  • 15
    Electronic Resource
    Electronic Resource
    Generalized rank annihilation method. III: Practical implementation (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 273-285 
    Details
    ISSN: 0886-9383
    Keywords: GRAM ; Least-squares problem ; Eigenvalue problem ; NIPALS ; Performance index ; Condition number ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we discuss the practical implementation of the generalized rank annihilation method (GRAM). The practical implementation comes down to developing a computer program where two critical steps can be distinguished: the construction of the factor space and the oblique rotation of the factors. The construction of the factor space is a least-squares (LS) problem solved by singular value decomposition (SVD), whereas the rotation of the factors is brought about by solving an eigenvalue problem. In the past several formulations for GRAM have been published. The differences essentially come down to solving either a standard eigenvalue problem or a generalized eigenvalue problem. The first objective of this paper is to discuss the numerical stability of the algorithms resulting from these formulations. It is found that the generalized eigenvalue problem is only to be preferred if the construction of the factor space is not performed with maximum precision. This is demonstrated for the case where the dominant factors are calculated by the non-linear iterative partial least-squares (NIPALS) algorithm. Several performance measures are proposed to investigate the numerical accuracy of the computed solution. The previously derived bias and variance are proposed to estimate the number of physically significant digits in the computed solution. The second objective of this paper is to discuss the relevance of theoretical considerations for application of GRAM in the presence of model errors.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180080406
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  • 16
    Electronic Resource
    Electronic Resource
    Univariate regression models with errors in both axes (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 343-362 
    Details
    ISSN: 0886-9383
    Keywords: straight line calibration ; errors in both axes ; uncertainties ; linear regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calibration is a fundamental step in the calculation of the unknown concentration of analyte in most analytical methods. It is known that for certain methodologies, if only the errors in the independent variable are taken into account, there may be considerable errors in the estimation of the value of the regression coefficients, the derived statistical parameters and in some cases the sought for response and concentration values. This paper reviews the calibration methods including some references to procedures for the detection of outliers and robust regression when there are errors in both axes. The advantages and limitations of the different approaches are discussed and a comparative study is made of the approaches of several techniques for which computer programmes have been developed based on the algorithms put forward by the different authors. Finally, some trends of future development in this field are envisaged.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090503
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  • 17
    Electronic Resource
    Electronic Resource
    A simple iteration algorithm for PLS regression (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 363-372 
    Details
    ISSN: 0886-9383
    Keywords: PLS regression ; orthogonal expansion ; optimization ; Lagrange multipliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple iteration algorithm that is faster and less memory-intensive than the NIPALS iteration algorithm for PLS regression is presented. The iteration algorithm is obtained by treating the orthogonal expansion or decomposition of a matrix X as an extremum problem subject to normalization and orthogonality constraint conditions and then solving the problem by use of the method of Lagrange multipliers. The main idea in this method is to find the transformation vector r. The latent variable t is expressed exactly as the linear combination of X-variables with the vector r so that the final regression coefficients can be conveniently provided. In the algorithm the recursion of the orthogonal projection is needed, which is derived by use of a matrix inverse formula. Algorithms are established from the equation for calculating the vector r that are suitable for dealing with three cases of large data sets. The first case is when the number of objects is very large, the number of variables is relatively small and the number of Y-variables is equal to or greater than the number of X-variables. The second case is when the number of objects is very large, the number of variables is relatively small and the number of X-variables is greater than the number of Y-variables. The last case is when the number of variables, either X- or Y-variables, or both, is very large and the number of objects is small.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090504
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  • 18
    Electronic Resource
    Electronic Resource
    The data analysis handbook, I. E. Frank and R. Todeschini, Elsevier, Amsterdam, 1994, ISBN-444-81659-3,386 pp., Dfl325, US$185 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 431-432 
    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.1180090509
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  • 19
    Electronic Resource
    Electronic Resource
    Robust non-linear regression analysis (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 451-457 
    Details
    ISSN: 0886-9383
    Keywords: non-linear regression ; optimization ; robust methods ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several robust regression methods, including a new proposal, are described and their properties discussed. Resistance to various types of outliers and non-normality is demonstrated. The techniques are applied to non-linear regression models from chemical kinetics and calibration. Optimization of the types of objective functions encountered when applying robust regression is considered.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090603
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  • 20
    Electronic Resource
    Electronic Resource
    A PLS kernel algorithm for data sets with many variables and few objects. Part II: Cross-validation, missing data and examples (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 459-470 
    Details
    ISSN: 0886-9383
    Keywords: PLS ; kernel algorithm ; multivariate calibration ; EM algorithm ; cross-validation ; missing data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This is Part II of a series concerning the PLS kernel algorithm for data sets with many variables and few objects. Here the issues of cross-validation and missing data are investigated. Both partial and full crossvalidation are evaluated in terms of predictive residuals and speed and are illustrated on real examples. Two related approaches to the solution of the missing data problem are presented. One is a full EM algorithm and the second a reduced EM algorithm which applies when the number of missing values is small. The two examples are multivariate calibration data sets. The first set consists of UV-visible data measured on mixtures of four metal ions. The second example consists of FT-IR measurements on mixtures consisting of four different organic substances.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090604
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  • 21
    Electronic Resource
    Electronic Resource
    Conference announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 439-439 
    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.1180090512
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  • 22
    Electronic Resource
    Electronic Resource
    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090601
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  • 23
    Electronic Resource
    Electronic Resource
    Optimization in organic synthesis. Sequential response surface modelling for obtaining kinetic information. Part 2: An experimental study of the williamson ether synthesis (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 441-449 
    Details
    ISSN: 0886-9383
    Keywords: sequential response surface modelling ; Williamson ether synthesis ; SN2 ; optimization ; reaction kinetics ; reaction mechanism ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this work the utility of a new method for determining kinetic parameters by sequential response surface modelling, previously described (Part 1), is shown by applying it to an experimental study of a reaction with known kinetics. The nucleophilic substitution reaction between ethoxide and benzyl chloride, the Williamson ether synthesis, was selected as a model reaction. This reaction is known to proceed with second-order kinetics. The method gives access to estimates of initial reaction rate which can be further used to obtain estimates of activation energy and reaction order of reactants. The results obtained are in good agreement with the estimated values of these parameters obtained with conventional kinetic experiments.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090602
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  • 24
    Electronic Resource
    Electronic Resource
    On the structure of PLS in orthogonal designs (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 483-487 
    Details
    ISSN: 0886-9383
    Keywords: fractional factorial design ; multiresponse ; PLS ; PCA ; reduced-rank regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper presents an interpretation of PLS applied to orthogonal explanatory variables. In particular, it is shown that in fractional factorial multiresponse experiments PLS2 gives identical results to ordinary least squares applied to principal components of the response variables. The general relationship is that the reduced-rank regression algorithm which first projects Y onto the X-space and then truncates this matrix by principal component analysis before performing ordinary least squares estimation gives the same predictor as PLS2 and SIMPLS if all the non-zero eigenvalues of XTX are identical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090606
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  • 25
    Electronic Resource
    Electronic Resource
    Incorporating auxiliary predictor variation in principal component regression models (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 471-481 
    Details
    ISSN: 0886-9383
    Keywords: batch prediction ; continuum regression ; multivariate calibration ; sequential prediction ; simultaneous prediction ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In analytical chemistry a single fitted calibration model is used repeatedly to predict the level of the analyte of interest for the specimens comprising the prediction set. Unlike the calibration (or training) set, which is often limited in size, the prediction set can be very large.In the case of multivariate calibration a number of methods such as PLS and PCR are commonly used to construct the calibration model. The set of instrumental measurements and the reference analyte level are available for each specimen in the calibration set. For specimens in the prediction set, only the instrumental measurements are available, since the problem is to predict the analyte level for these specimens. It is not widely recognized that predictions of the analyte levels for individual specimens can be improved by utilizing seemingly unrelated information from the instrumental measurements associated with the other members of the prediction set. In the case of PCR there exists a very straightforward procedure for doing this. A description of the various sources of prediction errors is provided to explain the ability of PCR to utilize this additional information. The use of PCR in this context is illustrated with both a synthetic and a real example.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090605
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  • 26
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    Multivariate analysis in practice: A training package, K. Esbensen, S. Schonkopf and T. Midtgaard, CAMO AIS: Trondheim, 1994,361 pp. ISBN 82-993330-0-8, $295.00. The text is bundled with the training version of the Unscrambler® multivariate analysis software for MS-DOS. Available from CAMO AIS, Olav Tryggvasons Gate 24, N-7011 Trondheim, Norway (Telephone: (+47) 7351 4966 Fax: (+47) 7351 4257) or from CAMO USA, 435 Blake Street, Menlo Park, CA 94025, U.S.A. (TelephoneFax: (+1415) 324-4286, Internet: teledyn@netcom.com) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 521-523 
    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.1180090609
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  • 27
    Electronic Resource
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    Conference announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 531-531 
    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.1180090613
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  • 28
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    Orthogonal canonical variates for discrimination and classification (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 509-520 
    Details
    ISSN: 0886-9383
    Keywords: canonical variates ; discriminant analysis ; partial least squares ; principal components ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new set of derived variables is proposed for exhibiting group separation in multivariate data on for preprocessing such data prior to discriminant analysis. The technique combines optimal features of canonical variate analysis and principal component analysis: the derived variables are linear combinations of the original variables that optimize the canonical variate criterion (ratio of between-group to within-group variance) but subject to the orthogonality constraints of principal components. In this formulation the canonical variates can be derived even when the within-group matrix is singular (i.e. when there are more variables than objects in the data matrix). A simple computational algorithm for extraction of these variables is proposed. The methods are illustrated on several data sets and compared with alternative techniques such as principal component analysis and partial least squares.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090608
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    Iteratively reweighted partial least squares: A performance analysis by monte carlo simulation (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 489-507 
    Details
    ISSN: 0886-9383
    Keywords: QSAR ; partial least squares ; robust regression ; CoMFA ; weighted regression ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A robust implementation of partial least squares (PLS) is developed in which the method of iteratively reweighted least squares is adapted for use with PLS. The result is a PLS algorithm which is robust to outliers and is easy to implement. Examples and case studies are presented, followed by two Monte Carlo studies designed to explore the behavior of the method.The paper begins with the motivation and intended applications for the procedure. A discussion is given of the method of interatively reweighted least squares (IRLS) for outlier detection. The procedure, given the name IRPLS, is then presented. Three case studies illustrate how the procedure works on various types of data and how it should be used. The first Monte Carlo study is designed to determine whether the IRPLS procedure correctly identifies multiple outliers in a wide variety of configurations. The second Monte Carlo study is designed to estimate the breakdown bound of the procedure.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090607
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    Three-dimensional chemical similarity searching, Catherine Pepperrell, Research Studies Press, Taunton, 1994, ISBN 086380 145 5, Wiley, Chichester, 1994, 304 pp., price £57.50 (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 523-524 
    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.1180090610
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    Comments on the DATa ANalysis (DATAN) algorithm and rank annihilation factor analysis for the analysis of correlated spectral data (1994)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 8 (1994), S. 287-292 
    Details
    ISSN: 0886-9383
    Keywords: Rank annihilation ; Principal components ; Procrustes rotation ; Multivariate analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the DATa ANalysis (DATAN) algorithm can be expressed in terms of rank annihilation factor analysis (RAFA). Subsequent advances in RAFA are applied to DATAN to eliminate the problems and restrictions associated with DATAN. The extension of DATAN in terms of the trilinear decomposition algorithm is discussed.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180080407
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    Electronic Resource
    Messy simulated annealing (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 309-322 
    Details
    ISSN: 0886-9383
    Keywords: simulated annealing ; messy genetic algorithms ; optimization of multimodal objective functions ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of simulated annealing is modified so that the concept of messy chromosomes is applied. Constituent genes of messy chromosomes are specified by their respective names (indices) and values (alleles) simultaneously. Unlike simple chromosomes (binary vectors), messy chromosomes may be either under- or overspecified with respect to the problem being solved. The messy simulated annealing algorithm is a very robust and efficient stochastic optimization method which is able to find correct minima of deceptive or highly multimodal objective functions. This is shown by way of a number of simulations.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090405
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    PLS shrinks (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 323-326 
    Details
    ISSN: 0886-9383
    Keywords: partial least squares ; biased regression ; ordinary least squares ; minimum length least squares ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An algebraic proof is given that in partial least squares (PLS) regression the Euclidean length of the estimator is shrunk in comparison with the ordinary least squares estimator or with PLS estimators based on a larger number of dimensions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090406
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    Conference announcement (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 329-330 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090408
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    Masthead (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090501
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    An extended strategy for exploratory multivariate image analysis including noise considerations (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 389-409 
    Details
    ISSN: 0886-9383
    Keywords: multivariate image analysis ; principal component analysis ; exploratory data analysis ; projection in multivariate space ; graphical visualization ; noise ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multivariate image analysis (MIA) is a powerful tool for many image segmentation and classification problems, but the interpretation and understanding of the original and resulting multidimensional (multivariate) data are not always easy. A strategy for MIA has been proposed which describes its usage on multivariate images for segmentation tasks. MIA starts with principal component analysis (PCA) and then continues with interactive analysis of the output from PCA. In this paper a number of extensions to MIA are proposed. The extensions are the suggestion to incorporate preprocessing of the multivariate image in MIA, the suggestion to use synthetic multivariate image models which create a clear-cut situation, and new visualization tools which improve the interactivity and understanding of the results. Extended MIA is applied on synthetic multivariate image data simulating a possible application with large noise, positron emission tomography (PET). As a result of the interactive analysis, suggestions for preprocessing emerge. The developed methodology for handling the noise is then applied on real PET image data with good results.
    Additional Material: 20 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180090506
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    Intelligent software for chemical analysis lutgarde M. C. Buydens and Peter J. Schoenmakers (eds), Elsevier, Amsterdam, 1993, ISBN 0-444-89207-9, 366 pp., hardcover Df1350.00 (us$200.00) (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 432-433 
    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.1180090510
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    Pirouette, Version 1.22, available from Infometrix, Inc., 17270 Woodinville-Redmond Road NE, Suite 777, Woodinville, WA 98072, U.S.A. Telephone (+ 1 206) 402-1450, telefax (+ 1 206) 402-1040, Internet: infomtrx©halcyon.com. WWW: http://www.halcyon.com/infomtrx/. Prices: $4000 commercial, $2400 academic; volume discounts are available (1995)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 9 (1995), S. 435-438 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180090511
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  • 39
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
    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.1180010201
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    Diary (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 75-75 
    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.1180010111
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    Announcements (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 74-74 
    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.1180010110
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 77-77 
    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.1180010202
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    Numerical deconvolution of gas chromatograph peaks using Jansson's method (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 79-90 
    Details
    ISSN: 0886-9383
    Keywords: Numerical deconvolution ; Peak resolution ; Peak separation ; Iterative deconvolution ; Jansson's method ; Super-resolution ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Severely overlapped gas chromatographic peaks can be resolved using Jansson's method. Jansson's method is an iterative nonlinear deconvolution technique and consists of Van Cittert's algorithm with the relaxation factor a function of the kth estimate of the peak shape. The maximum peak amplitude of the instrument and peak non-negativity serve as constraints to improve the peak estimate. Super-resolution is achieved without significantly degrading the chromatogram signal-to-noise ratio. The method only requires a knowledge of the instrument impulse response function and maximum peak height.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180010203
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    Determination of the dimensionality of spectroscopic data by submatrix analysis (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 111-120 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Submatrix analysis ; Spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the treatment of spectroscopic data by principal component analysis, correct determination of the dimensionality of the data is essential. Submatrix analysis, which involves preliminary analysis of subsets of the data matrix, is described, and shown to be valuable in determining both the size of the factor space and estimates of equilibrium constants in the system, even for data containing abnormally large experimental error.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180010206
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    Electronic Resource
    Target factor analysis of parameters influencing solute-monomeric stationary phase interactions (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 91-101 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Retention indices ; Model ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Retention indices for 18 monomeric stationary-phase solvents and 33 organic solutes are factor analyzed. Six factors reproduce the data matrix near experimental error. The solvents diglycerol and zonyl E-7 are shown to be highly unique, whereas none of the solutes behaves uniquely. Combination sets of solvent vectors and of solute vectors from the data matrix lead to models having errors within experimental error. Basic factors which might influence the solute - solvent interactions are identified by the least-squares method of target testing. For the solvents, a number of properties, including McReynolds' constants and molecular weight, test successfully. For the solutes, carbon number and group dipole moment are representative properties which test successfully. The best combination of solvent basic factors gives errors about twice the experimental error. Combination sets composed only of McReynolds' constants do not model the data well.
    Additional Material: 6 Tab.
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    URL: http://dx.doi.org/10.1002/cem.1180010204
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    Extraction of near infra-red spectral information by fast fourier transform and principal component analysis. Application to the discrimination of baking quality of wheat flours (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 103-110 
    Details
    ISSN: 0886-9383
    Keywords: NIR ; Fast Fourier transform ; Principal component analysis ; Discrimination ; Baking quality ; Wheat ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Digitalized continuous near infra-red reflectance (NIR) spectra are composed of a great number of data which must be reduced for microcomputer mathematical treatment. The sequence ‘fast Fourier transform preceding principal component analysis’ was tested to perform data size reduction without a large loss of information. The method was applied on a collection of wheat spectra composed of 351 data. Ten resulting data, which described 99.5% of the total variance, were kept. The relevance of the method was estimated by the ability of the resulting data (i) to regenerate the original signal, and (ii) to discriminate the baking quality of the wheat by stepwise multiple discriminant analysis. The average difference between initial and regenerated spectra was -2.4 × 10-3 log (1/R) units and the standard deviation was 1.16 × 10-3 log (1/R) units. The discrimination treatments gave 89.9% of well classified samples for the calibration test and 90.5% for the prediction test. The application of these mathematical treatments to other continuous signals is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010205
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    Software review (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 135-135 
    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.1180010208
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987) 
    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.1180010101
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    Editorial (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 1-2 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180010102
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    Retrospective (1987)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 1 (1987), S. 3-6 
    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.1180010103
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