ZIB

1

Electronic Resource

The effect of interferences and calbiration design on accuracy: Implications for sensor and sample selection (1988)

Lorber, Avraham ; Kowalski, Bruce R.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 67-79

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ISSN: 0886-9383

Keywords: Experimental design ; Multivariate calibration ; Variable selection ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Methods of multivariate calibration use models that relate spectral data or sensor array responses to the concentrations of analytes. The goal is to insure that the calibration model can accurately estimate analyte concentrations in unknown samples not contained in the calibration set. The sensors or spectral channels (e.g. wavelengths) selected for incorporation in the model, as well as the samples selected for the calibration step, are known to have an effect on the accuracy of analysis for unknown samples. This work provides a fundamental treatment of this effect and derives criteria for optimal selection. Additionally, a proof is given for the advantage of having more sensors and calibration samples than analytes - the overdetermined case.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020108

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2

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Masthead (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988)

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020101

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3

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Diary (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. i

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020102

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4

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Chance classifications by non-parametric linear discriminant functions (1988)

Lavine, B. K. ; Jurs, P. C. ; Henry, D. R.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 1-10

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ISSN: 0886-9383

Keywords: Linear discriminant functions ; Pattern recognition ; Monte Carlo simulations ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In applications of pattern recognition techniques to problems in chemical fingerprinting, only limited knowledge about the underlying statistical distribution of the data is generally available. This means that non-parametric methods must be used. Non-parametric discriminant functions have been used to provide insight into relationships contained within sets of chemical measurements. However, classification based on random or chance separation can be a serious problem. Monte Carlo simulation studies have been carried out to assess the probability of chance classification for non-parametric linear discriminants. The level of expected chance classification is a function of the number of observations (the number of samples), the dimensionality of the problem (the number of independent variables per observation), class membership distribution and the covariance structure of the data being examined. An approach for assessing the level of significance of classification scores obtained from real training sets will be presented. These simulation studies establish limits on the approaches that can be taken with real data sets so that chance classification are improbable, and provide information necessary for integrating the data analysis into the overall experimental design.

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020103

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5

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Identification and substructure analysis of oligosaccharide chains derived from glycoproteins by computer retrieval of high-resolution 1H-NMR spectra (1988)

Bot, D. S. M. ; Cleij, P. ; Van 'T Klooster, H. A. ; [et al.]

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 11-27

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ISSN: 0886-9383

Keywords: Oligosaccharides ; Glycoproteins ; Identification ; Substructure analysis ; High-resolution ; 1H-NMR spectra ; Computer retrieval ; Reproducibility ; Chemical shifts ; Similarity index ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Based on a statistical model of the reproducibility of NMR spectral features, a system for computer retrieval of high-resolution 1H-NMR spectra of glycoprotein carbohydrates has been developed. For corresponding peaks in an unknown and a reference spectrum, a similarity index based on the reproducibility of the chemical shifts is calculated. In addition, a second similarity index, based on the probability distribution of the percentage of non-matching peaks, has been developed. From these two similarity indices, a combined similarity index using the recall-reliability function as the optimizing criterion has been derived.First results indicate that the ‘1H-NMR reproducibility-based retrieval’ (‘1HRR’) system offers good perspectives for both identification and substructure analysis.

Additional Material: 12 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020104

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6

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Chemometrics: A textbook. D. L. Massart. B. G. M. Vandeginste, S. N. Deming, Y. Michotte, and L. Kaufman, Elsevier, Amsterdam, 1988. ISBN 0-444-42660-4. Price Dfl 175.00 (1988)

Brown, Steven D.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 298-299

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020409

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7

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Tensorial calibration: I. First-order calibration (1988)

Sanchez, Eugenio ; Kowalski, Bruce R.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 247-263

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ISSN: 0886-9383

Keywords: Calibration ; Tensor ; Multivariate ; PCR ; MLR ; PLS ; Regression ; Multidimensional arrays ; Order ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Many analytical instruments now produce one-, two- or n-dimensional arrays of data that must be used for the analysis of samples. An integrated approach to linear calibration of such instruments is presented from a tensorial point of view. The data produced by these instruments are seen as the components of a first-, second- or nth-order tensor respectively. In this first paper, concepts of linear multivariate calibration are developed in the framework of first-order tensors, and it is shown that the problem of calibration is equivalent to finding the contravariant vector corresponding to the analyte being calibrated. A model of the subspace spanned by the variance in the calibration must be built to compute the contravarian vectors. It is shown that the only difference between methods such as least squares, principal components regression, latent root regression, ridge regression and partial least squres resides in the choice of the model.

Additional Material: 9 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020404

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8

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Tensorial calibration: II. Second-order calibration (1988)

Sanchez, Eugenio ; Kowalski, Bruce R.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 265-280

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ISSN: 0886-9383

Keywords: Calibration ; Tensor ; Multivariate ; Order ; Regression ; Generalized rank annihilation ; GRAM ; Multi order ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Tensorial calibration provides a useful approach to calibration in general. For calibration of instruments that produce two-dimensional (second-order) arrays of data per sample, tensoial concepts are as natural a way of solving the calibration problem as vectorial concepts are for the multivariate problem. Similarly, for third- and higher-order data, the tensorial description of calibration is also useful. This paper introduces second-order calibration from a tensorial point of view. Univariate, multivariate and bilinear approaches to calibration are presented. The generalized rank annihilation method (GRAM) is described from the tensorial perspective, and it is shown that GRAM is equivalent to finding a second-order tensorial base that spans both tensors (calibration and unknown) with respective diagonal component matrices. GRAM uses a single calibration sample for multicomponent analysis even in the presence of interference. Second-order bilinear calibration is extended to multiple calibration samples where the effect of collinearities is reduced.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020405

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9

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Principal component variable discriminant plots: A novel approach for interpretation and analysis of multi-class data (1988)

Vogt, Nils B.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 81-84

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ISSN: 0886-9383

Keywords: Multiclass analysis ; Covariance correlation display ; Variable Discriminant plots ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Principal component analysis is a useful method for analysing data-matrices. By analysing separate class models, i.e. disjoint principal component modelling as in the SIMCA or FCVPC programs (developed for supervised and unsupervised principal component analysis respectively), the principal component variance/covariance decomposition (class models) may be used to investigate and interpret the data-structure of separate classes. The potential of comparing the loadings of variables on subsequent eigenvectors in two class models where the same variables have been used will give information for determining how the variance/covariance in the two datasets differ. This information may then be used either to formulate a hypothesis or to select variables which are specific for the different classes.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020109

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10

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Announcements (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 91-92

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020111

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11

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Monte Carlo studies of non-parametric linear discriminant functions (1988)

Lavine, B. K. ; Henry, D. R.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 85-89

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ISSN: 0886-9383

Keywords: Linear discriminant functions ; Pattern recognition ; Monte Carlo simulations ; Chance classification ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Classification rules using non-parametric linear discriminant functions are often developed from training sets that are not linearly separable. In these situations it is a common practice among inexperienced workers to use many different pattern recognition methods and then select the results that look the best. However, this practice will only increase the risk of spurious results. To document this, we recently carried out a series of Monte Carlo simulation studies to assess the level of chance classification for two different classification algorithms. The level of chance classification for a given dichotomy is found to vary with the choice of the non-parametric linear discriminant function employed. Although previous workers have indicated that the degree of separation in the data due to chance is only a function of the object-to-descriptor ratio, the results of this study suggest otherwise.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020110

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12

Electronic Resource

Masthead (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988)

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020201

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13

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Announcement (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. i

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020202

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14

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Principal component regression in NIR analysis: Viewpoints, background details and selection of components (1988)

Næs, Tormod ; Martens, Harald

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 155-167

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ISSN: 0886-9383

Keywords: Principal component regression ; Multivariate calibration ; Near-infrared reflectance ; Prediction ability ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In this paper we present formulae for prediction error related to principal component regression (PCR). The difference between PCR and ordinary least-squares (LS) regression is discussed in relation to these formulae. This discussion is used as a basis for a treatment of PCR in NIR analysis. The theory is illustrated by two examples from NIR analysis.

Additional Material: 6 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020207

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15

Electronic Resource

Diary (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. i

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020302

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16

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Evaluation of computing capabilities of a hierarchy of mini-to-supercomputers: Applications to ion microscopic analysis (1988)

Ling, Yong-Chien ; Bernardo, Dan N. ; Morrison, George H.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 189-202

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ISSN: 0886-9383

Keywords: Computing system performance evaluation ; Ion microscopic analysis ; Digital image processing ; Monte Carlo simulations ; Supercomputer ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: There has been a steadily increasing demand for more computational power in surface and interface analysis. This paper reports attempts to meet these demands through the use of different computing systems, ranging from minicomputer to supercomputer. Representative laboratory data processing programs for ion microscopic analysis are used to evaluate the performance of each system. The bottlenecks and other problems involved in running analytical programs on faster machines are identified and discussed. Results indicate that in order to attain the optimal cost-performance ratio, programs must be tailored to specific forms required by the computing system. Algorithms must be formulated to exploit available vector and parallel processing capabilities.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020304

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17

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A method for detecting potentially unreliable estimates when using the Burdick/Rayens model for estimating linear mixing proportions (1988)

Rayens, William S.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 121-136

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ISSN: 0886-9383

Keywords: Discriminant analysis ; Linear mixtures ; Residual vectors ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In an earlier paper by Burdick and Rayens a model was developed which uses discriminant analysis to construct estimates of linear mixing proportions. In this paper a method is proposed for identifying potentially unreliable estimates when using the Burdick/Rayens model. It is also shown to be useful in detecting irregularities in the sample data. The methodology is based on the lengths of residual vectors and is demonstrated within the context of polychlorinated biphenyl mixtures.

Additional Material: 13 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020205

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18

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Estimation of second-order chemical kinetic parameters by using information-based extended Kalman filtering (1988)

Barker, Todd Q. ; Brown, Steven D.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 137-154

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ISSN: 0886-9383

Keywords: Recursive parameter estimation ; Digital filtering ; Kinetic analysis ; Kalman filtering ; Computational efficiency ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The extended Kalman filter has been used to estimate initial reactant concentrations and rate constants for rate-based chemical assays employing a second-order chemical reaction. Application of first- and second-order models to data permits reaction order identification by examining either the filter innovations or the evolution of the filter states. Because of non-linearities in the second-order kinetic model, repetitive filtering is necessary for convergence to reliable state estimates. Reduction of the filter calculation burden is investigated through the use of information-based filter methods, and it is demonstrated that substantial decreases in the computational burden are possible without loss of filter accuracy. These decreases make possible the application of second-order filters on large data sets, and they make real-time filtering possible with a fast processor.

Additional Material: 10 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020206

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19

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Taxonomy based on chemical constitution: Differentiation of Africanized honey-bees from European honey-bees (1988)

Lavine, B. K. ; Carlson, David A. ; Henry, Douglas ; [et al.]

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 29-37

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ISSN: 0886-9383

Keywords: Pattern recognition ; Principal component analysis ; Linear discriminant analysis ; Classification ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Gas chromatography and pattern recognition methods have been used to develop a potential method for differentiating between European and Africanized honey-bees based on chemical constitution. 243 European, African and Africanized honey-bees were characterized by 40-peak GCs of cuticular hydrocarbon extracts. Discriminants were developed that correctly classified the bees, and these discriminants were used successfully to classify bees of unknown origin, including hybrids.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020105

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Selection of optimal regression models via cross-validation (1988)

Osten, David W.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 39-48

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ISSN: 0886-9383

Keywords: Regression modelling ; Cross-validation ; Bootstrap ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A general problem arising in the development of regression models is the selection of the optimal model. Whenever a feature selection procedure, such as step forward, backward elimination, best subset or all possible combinations, or when a data compression approach, such as principal components or partial least-squares regression, is used, the question of how many regression terms to include in the final model must be addressed.This work describes the evaluation of four different criteria for selection of the optimal predictive regression model using cross-validation. The results obtained in this work illustrate the problems which can arise in the analysis of small or inadequately sampled data sets. The common approach, selecting the model which yields the absolute minimum in the predictive residual error sum of squares (PRESS), was found to have particularly poor statistical properties. A very simple change to a criterion based on the first local minimum in PRESS will provide a significant improvement in the cross-validation result. A criterion based on testing the significance of incremental changes in PRESS with an F-test may provide more robust performance than the local minimum in PRESS method.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020106

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21

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The application of submatrix analysis to disordered spectroscopic data (1988)

Cartwright, Hugh M. ; Farley, Heather A.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 111-119

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ISSN: 0886-9383

Keywords: Oscillating reactions ; Rank determination ; Submatrix analysis ; Principal component analysis ; Spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Submatrix analysis has been extended to systems in which the values of adjustable parameters are not known. The technique is illustrated by application to phosphoric acid and to the chlorite-iodide oscillating reaction.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020204

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News from the international chemometrics society. Re: Future of the society (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 230-230

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020308

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Electronic Resource

Masthead (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988)

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020401

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Notes on the history and nature of partial least squares (PLS) modelling (1988)

Geladi, Paul

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 231-246

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ISSN: 0886-9383

Keywords: Partial least squares models ; History of PLS ; Soft versus hard modelling ; Latent variables ; Path models ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The growing awareness of the need for non-deterministic and distribution-free (soft) models combined with an iterative algorithm for finding latent variables led to the construction of partial least squares models. There have been separate developments in the humanistic and the natural sciences, with stress on different aspects and a different terminology. The historical development is described and some key topics are explained.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020403

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Trends in analytical chemistry: Special issue in chemometrics vol. 6, No. 10, 1987 (1988)

Macfie, H. J. H.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 297-297

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020407

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Experimental design: A chemometric approach, S. N. Deming and S. L. Morgan; from the series: ‘Data Handling in Science and Technology’, 3, 1987, Elsevier, Amsterdam. 285 pages. Price: US$100.00. ISBN 0-444-42734-1 (1988)

Feinberg, Max

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 169-169

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020208

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Electronic Resource

Masthead (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988)

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020301

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28

Electronic Resource

Savitzky-Golay filtering in particle characterization (1988)

Wolfrum, S. M. ; Van Veen, N. J. A.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 203-209

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ISSN: 0886-9383

Keywords: Particle characterization ; Savitzky-Golay filtering ; Smoothing parameters ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Microstructure laboratory equipment can most easily be interfaced to computers of the PC generation, which offers the facility to extract more information from the measurements performed. A formulation of the Savitzky-Golay smoother with a newly developed calculation of the necessary weighting factors provides enhanced flexibility in the choice of the smoothing parameters.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020305

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29

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PLS assessment of the performance of short-term tests for carcinogens (1988)

Tosato, Maria Livia ; Cesareo, Daniela ; Passerini, Laura ; [et al.]

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 171-187

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ISSN: 0886-9383

Keywords: PLS ; Multivariate analysis ; Carcinogenicity ; Carcinogenicity models ; Short-term tests for carcinogens ; Carcinogenesis screening ; QSAR ; Predictive toxicology ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Partial least squares modelling in latent variables is applied to the analysis of short-term test genotoxicity data obtained by testing 42 chemicals, known carcinogens and non-carcinogens, in 35 different assay systems that are deemed to be potential indicators of carcinogencity. Results of a preliminary analysis of all data, and of a second analysis on a reduced data base, are presented. The latter analysis provided a model explaining 73% of variance, whereby no false negative or positive was predicted among 38 chemicals, in spite of qualitative predictions indicating five false positives and two false negatives. Only nine out of 35 assays appear to be relevant to the description of carcinogenicity/non-carcinogenicity of chemical substances.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020303

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PLS regression methods (1988)

Höskuldsson, Agnar

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 211-228

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ISSN: 0886-9383

Keywords: Partial least squares ; Component regression ; Model building ; Covariance decomposition ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In this paper we develop the mathematical and statistical structure of PLS regression. We show the PLS regression algorithm and how it can be interpreted in model building. The basic mathematical principles that lie behind two block PLS are depicted. We also show the statistical aspects of the PLS method when it is used for model building. Finally we show the structure of the PLS decompositions of the data matrices involved.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020306

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Vandeginste, Bernard G. M.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 229-229

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020307

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Diary (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. i

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020402

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33

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Expert system for knowledge-based modelling of analytical laboratories as a tool for laboratory management (1988)

Klaessens, Jo ; Saris, Theo ; Vandeginste, Bernard ; [et al.]

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 49-65

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ISSN: 0886-9383

Keywords: Laboratory organization ; Expert systems ; Digital simulation ; Decision support ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: An expert system (LABGEN) is presented for decision support in analytical laboratories by means of digital simulation. In an interactive manner, LABGEN constructs simulation models of laboratory organizations. It makes use of a database of model fragments and applies rules in order to prevent the user providing redundant information and to prevent inconsistent models being constructed. The models are written in the dedicated simulation language SIMULA. After compilation they can be used for simulation experiments. LABGEN can be applied to a wide range of laboratory organizations. An example of the application of LABGEN is presented.

Additional Material: 14 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020107

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Estimation of prediction error for multivariate calibration (1988)

Lorber, Avraham ; Kowalski, Bruce R.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 93-109

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ISSN: 0886-9383

Keywords: Multivariate calibration ; Error estimation ; Confidence intervals ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: When arrays of non-selective sensors or overlapping spectra are used for chemical analysis, multivariate calibration must be used to relate the instrument responses to individual analytes. Using a set of carefully selected calibration samples, a multivariate mathematical model is constructed for one or more analytes. If this step is successful, the model can be used to predict the concentrations of these analytes in prospective samples. Previously, the equations required to estimate the errors in the predicted concentrations, and from these the confidence intervals, were not available because the three sources of error (measured responses from calibration data, concentrations of the analytes in the calibration set and measured responses from the unknown sample) propagated in a non-linear manner not amenable to statistical analysis. A new theory for error propagation is developed. The theory developed herein does not require estimates of the actual three sources of errors mentioned above and therefore is easy to implement. Data from near-infrared reflectance spectrometry of wheat samples were used to test the equations derived from the theory. Complete agreement between the true prediction errors and those estimated from the theory is demonstrated.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020203

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Announcement (1988)

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 170-170

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020209

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36

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Source contributions to ambient aerosol calculated by discriminat partial least squares regression (PLS) (1988)

Vong, Richard ; Geladi, Paul ; Wold, Svante ; [et al.]

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 281-296

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ISSN: 0886-9383

Keywords: Partial least squares ; Receptor modelling ; Colinearities ; Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Partial least squares regression (PLS) is proposed for solving ir pollution source apportionment problems as an alternative method to the frequently used chemical mass balance technique. A discriminant PLS is used to calculate linear mixing proportions for a synthetic ambient aerosol data set where the truth is known. Without sacrificing orthogonality of the source profiles, PLS can resolve the emission sources and accurately predict the emission source contributions. Further extensions of the PLS approach to environmental receptor modelling are discussed.

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020406

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Laboratory robotics: A guide to planning, programming and applications, W. Jeffrey Hurst and James W. Mortimer, VCH Publishers, Inc., Deerfield Beach, FL, U.S.A., 1987. ISBN 0-89573-322-6. Price: US$24.95 (1988)

Brown, Steven D.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 298-298

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020408

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Robust regression and outlier detection. P. J. Rousseeuw and A. M. Leroy, John Wiley & Sons, New York, 1987. No. of pages: 329. Price: £31.95. ISBN:0 471 85233 3 (1988)

Vandeginste, Bernard G. M.

New York, NY : Wiley-Blackwell

Journal of Chemometrics 2 (1988), S. 299-300

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ISSN: 0886-9383

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/cem.1180020410

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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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.1290020101

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Coupled supercritical fluid chromatography/mass spectrometry using a thermospray source (1988)

Chapman, John R. ; Jennings, K. R

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 6-7

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020103

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Sequential mass spectrometry of saccharides: Identification of 2-deoxy-2-aminohexose stereoisomers in glycoconjugatesNRCC No. 28471. (1988)

Guevremont, R. ; Wright, J. L. C.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 50-53

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020303

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42

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Newly-identified metastable excited state of Kr3+· (1988)

Hamdan, M. ; Lee, A. R. ; Brenton, A. G. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 53-54

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020304

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Sponsorship refereeing (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. ii

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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.1290020513

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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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.1290020601

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Tandem mass spectrometry of prostaglandins: A comparison of an ion trap and a reversed geometry sector instrument (1988)

Strife, Robert J. ; Kelley, Paul E. ; Weber-Grabau, Michael ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 105-109

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020602

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46

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Gas phase ion/molecule reactions of unsaturated hydroxy fatty acid analogs (1988)

Einhorn, J. ; Duffault, J. M. ; Virelizier, H. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 112-115

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020604

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47

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Cluster abundance spectra of germanium ions ejected from a liquid-metal ion source (1988)

Minami, Kazuaki ; Saito, Yahachi ; Noda, Tamotsu ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 115-117

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020605

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48

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Fast atom bombardment and plasma desorption mass spectrometry of degraded insulins in intermediate and long-acting preparations (1988)

Unger, S. E. ; Brange, J. ; Lauritano, A. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 109-112

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020603

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49

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Identification of C4H9O+ isomers by collisional activation mass spectrometry (1988)

Maquestiau, André ; Beugnies, Didier ; Flammang, Robert ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 176-179

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Notes: C4H9O+ ions have been produced in the high pressure ion source of a triple sector mass spectrometer either by protonation of C4H8O isomers using methane as the reagent gas, or by methylation of C3H6O isomers using iodomethane or chloromethane as reagent gas. The collisional activation spectra of these mass selected C4H9O+ ions (m/z 73) allow the identification of several stable isomers in the gas phase.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020903

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Diary (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. i

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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.1290020910

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Products (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. iii

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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.1290020911

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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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.1290021001

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53

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Collisional effects on the charge distribution of ions from large molecules, formed by electrospray-ionization mass spectrometry (1988)

Loo, Joseph A. ; Udseth, Harold R. ; Smith, Richard D. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 207-210

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290021006

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Seventh international symposium on mass spectrometry in the life sciences (1988)

Thienpont, Linda M

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 218-219

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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.1290021011

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Product announcement (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. iii

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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.1290021016

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Calender of events (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. iv

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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.1290021017

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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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.1290021101

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Collisional activation at keV energies. An investigation of the internal energies of excited precursor ionsNRCC No. 29365. (1988)

Alexander, A. J. ; Thibault, P.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 224-228

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 3 Ill.

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URL: http://dx.doi.org/10.1002/rcm.1290021103

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Mass spectrometry of 3,4-dihydroquinazol-4-ones of pharmaceutical interest. Part 2:For part 1 see Ref. 1. This work also constitutes part 7 of the series Studies in Organic Mass Spectrometry. For part 6 see Ref. 2.Common Structure of the C8H4N2R+ Ions from 3-Isoxazolyl-, 3-Pyrazolyl-, and 3-o-Tolyl-2-R-substituted Derivatives (1988)

Ceraulo, Leopoldo ; Agozzino, Pasquale ; Ferrugia, Mirella ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 223-224

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290021102

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60

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Reversible reductions of oxazine dyes induced by primary particle bombardment in liquid secondary-ion mass spectrometry (1988)

Brown, Stephen M. ; Busch, Kenneth L. ; Cotter, R. J.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 256-259

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290021112

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61

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Are Derrick shifts real? An investigation by tandem mass spectrometryNRCC No.28467 (1988)

Guevremont, R. ; Boyd, R. K.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 1-5

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020102

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62

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Instrument-independent tandem mass spectrometry database for XQQ instruments: The dynamical prerequisites (1988)

Martinez, Richard I. ; Boyd, R. K.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 8-13

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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.1290020104

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63

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Stable isotope ratio analysis of leucine and ketoisocaproic acid in blood plasma by gas chromatography/mass spectrometry. Use of tertiary butyldimethylsilyl derivatives (1988)

Calder, A. G. ; Smith, A.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 14-16

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ISSN: 0951-4198

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020105

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64

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Mass spectral characterization of n-pentadecylpyridine isomers (1988)

Hardy, Dennis R. ; Mushrush, George W. ; Stalick, Wayne M. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 16-18

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Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Physics

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/rcm.1290020106

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The use of m-nitrobenzyl alcohol as a matrix in fast atom bombardment mass spectrometry (1988)

Barber, M. ; Bell, D. ; Eckersley, M. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 18-21

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Diary (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. ii

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Fast atom bombardment mass spectra of low molecular weight alcohols and other compounds. Evidence for a chemical ionization process in the gas phaseThis paper was presented in part at the ASMS 35th Annual Conference on Mass Spectrometry. See Ref. 1. (1988)

Rosen, Robert T. ; Hartman, Thomas G. ; Rosen, Joseph D. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 21-23

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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Experimental determination of the double ionization energy of carbon tetrachloride (1988)

Griffiths, W. J. ; Harris, F. M.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 28-29

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Thermospray mass spectrometry of thiazides. A novel elimination and rearrangement resulting from a molecular adduct ion (1988)

Cairns, Thomas ; Siegmund, Emil G. ; Stamp, John J. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 25-27

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Factors affecting high-mass sensitivity and ion current stability in a thermospray source (1988)

Robins, Russell H. ; Crow, Frank W. ; Vestal, Marvin L.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 30-34

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Dissociative ionization of hydrogen molecules by electron impact (1988)

Arena, G. ; Armenante, M. ; Salerni, S. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 35-38

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Evidence for competitive intramolecular trimethylsilyl rearrangement to oxygen and sulfur in beta-trimethylsilylethylthiolesters (1988)

Wood, Karl V. ; Rothwell, Arlene P. ; Anderson, Mark B. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 38-40

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Diary (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. i

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Reaction-induced mass discrimination in XQQ instruments. Absolute cross-sections for N2+· + SF6 → N2 + SFx+ (x=1-5) (1988)

Martinez, Richard I. ; Ganguli, B. ; Boyd, R. K.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 41-46

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Notes: Dynamically-correct branching ratios can be measured in a XQQ tandem mass spectrometer (MS/MS) under single-collision conditions when the key MS/MS parameters are properly selected to correct for reaction-induced mass discrimination within the RF-only quadrupole mass filter (Q2). The energy dependence of the cross-section, σ(E), for the reaction N2+· + SF6 → N2+SFx+ (x = 1-5) was measured in the NBS triple quadrupole (QQQ) tandem mass spectrometer. For P≃0.02-0.13 mTorr and E ≃ 5-60 eV (Lab) [the range of collision energies used for collisionally activated dissociation (CAD)], identical σ(E) were measured from both the rate of reactant ion decay and the rate of product ion formation. Therefore, these σ values are substantially free from kinetic interferences (i.e., no back reactions, no impurity reactions, no scattering losses, minimal fringing fields, no mass discrimination, well-defined gas target, etc.). Moreover, there is probably no significant systematic error in our measurements of the absolute σ values for N 2+· + SF6 → N2+SFx+ (x = 1-5) because the σ values we measured with this same technique for Ne +·+ Ne → Ne+Ne+·, Ar+· + Ar → Ar+Ar+·, and Ar+·+N2 → Ar+N2+· agreed well with literature values obtained with several well-established techniques.

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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An explanation of the differences in the sequential mass spectra of the acetylated hexose stereoisomers glucose and galactoseNRCC No. 28470. (1988)

Guevremont, R. ; Wright, J. L. C.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 47-49

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URL: http://dx.doi.org/10.1002/rcm.1290020302

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Products (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. i

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Enhanced secondary ion yields with fast incident molecular ionsWork performed under the auspices of the Office of Basic Energy Sciences, US Department of Energy under contract number W-31-109-ENG-38. (1988)

Salehpour, Mehran ; Fishel, Derry ; Hunt, Jerry ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 59-60

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Asilomar mass spectrometry conferences (1988)

Tökes, Laszlo

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. ii

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Sponsorship refereeing (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. iii

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Diary (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. iv

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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84

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Accurate mass measurement in continuous flow fast atom bombardment quadrupole mass spectrometry (1988)

Roboz, John ; Holland, James F. ; McDowall, Mark A. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 64-66

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Additional Material: 3 Ill.

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URL: http://dx.doi.org/10.1002/rcm.1290020403

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Atmospheric pressure chemical ionization and electrospray mass spectrometry of some organoarsenic speciesNRCC 28578 (1988)

Michael Siu, K. W. ; Gardner, Graeme J. ; Berman, Shier S.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 69-71

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86

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Sputter yields of ammonium chloride and solid glycerol (1988)

Gillen, Greg ; Christiansen, J. W. ; Tsong, I. S. T. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 67-68

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Notes: We have measured the sputtering yields of ammonium chloride and of frozen glycerol films under 8 keV Ar+· bombardment using a thin film depth profiling technique. The sputtering yield of ammonium chloride was 34±3 molecules (NH4Cl)/ion; for frozen glycerol the sputter yield was 54±9 molecules/ion. The results constrain possible mechanisms of damage suppression in organic secondary ion mass spectrometry.

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87

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Plasma desorption mass spectrometric analysis of glycosylated ovomucoid third domain from Japanese quail (1988)

Wang, Rong ; Cotter, Robert J. ; Lin, Tiao-Yin ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 71-73

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The influence of surface concentration in fast atom bombardment mass spectrometry of hydrophobic peptidesThis paper is dedicated to Prof. Dr. E. R. Schmid on the occasion of his 50th birthday.Parts of this paper were presented at the International Symposium on Applied Mass Spectrometry in the Health Sciences, Barcelona, Spain, September 28-30 (1987). (1988)

Allmaier, G. M. ; Costello, Catherine E.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 74-76

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Obituary (1988)

Budzikiewicz, H.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. i

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URL: http://dx.doi.org/10.1002/rcm.1290020409

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90

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Butyl nitrite: A novel chemical ionization reagent compound (1988)

Moncur, J. H. ; Brown, R. S. ; Ibrahim, S. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 77-78

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Notes: A Kratos MS-25RFA medium resolution mass spectrometer and a Concept IS high resolution mass spectrometer were used to analyse a range of highly substituted aromatic alcohols for kinetic studies.

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Diary (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. i

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Products (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. ii

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Masthead (1988)

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988)

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An example of intense artifact peaks in mass analyzed ion kinetic energy spectra and their elucidation using an instrument of BEqQ configurationNRCC No. 28727. (1988)

Alexander, A. J. ; Thibault, P. ; Guevremont, R. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 79-83

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95

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A time-of-flight mass analyzer with high resolving power (1988)

Grix, R. ; Kutscher, R. ; Li, G. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 83-85

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Notes: It is shown that time-of-flight mass analyzers are capable of reaching high mass resolving powers as compared to sector field instruments. By combining a new electron-impact ion source with an optimized grid-free ion mirror, mass resolving powers m/Δm of about 20000 are reached.

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96

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Unusual daughter ion spectra of MH+ ions formed in ammonia chemical ionization mass spectrometry and their use to differentiate between natural isomeric morphinans (1988)

Charles, Brigitte ; Tabet, Jean-Claude ; Promé, J-C.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 86-88

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97

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Fast atom bombardment mass spectrometry for Crown ether-alkali cation stability constant determination (1988)

Bonas, Georges ; Bosso, Claude ; Vignon, Michel R.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 88-89

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98

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Indications of an indirect process in the double ionization of carbon disulphide (1988)

Kumar, S. V. K. ; Mathur, D. ; Harris, F. M.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 90-91

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99

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Experimental determination of the double ionization energies of the chloromethanes CH3Cl, CH2Cl2 and CHCl3 (1988)

Griffiths, W. J. ; Harris, F. M.

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 91-94

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Additional Material: 3 Ill.

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100

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Transfer of a methylene group to benzene by oxirane under chemical ionization conditions (1988)

de Koster, Chris G. ; van Houte, Jaap J. ; Shadid, Jafar B. ; [et al.]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 2 (1988), S. 97-100

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URL: http://dx.doi.org/10.1002/rcm.1290020509

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