Current applications of chemometrics / [edited by] Mohammadreza Khanmohammadi (Chemistry Department, Faculty of Science, IKIU, Qazvin, Iran).

Includes bibliographical references and index.

Print version record.

CURRENT APPLICATIONS OF CHEMOMETRICS; CURRENT APPLICATIONS OF CHEMOMETRICS; Library of Congress Cataloging-in-Publication Data; CONTENTS; PREFACE; AUTHOR INFORMATION; Chapter 1: HOW TO DETERMINE THE ADEQUATENESS OF MULTIPLE LINEAR REGRESSION AND QSAR MODELS?; ABSTRACT; INTRODUCTION; THEORY; RESULTS AND DISCUSSION; CONCLUSION; ACKNOWLEDGMENT; REFERENCES; Chapter 2: REPEATED DOUBLE CROSS VALIDATION(rdCV) -- A STRATEGY FOR OPTIMIZING EMPIRICALMULTIVARIATE MODELS, AND FOR COMPARINGTHEIR PREDICTION PERFORMANCES; ABSTRACT; INTRODUCTION; METHODS; APPLICATIONS; CONCLUSION; APPENDIX; ACKNOWLEDGMENTS.

RESOLUTION THEOREMSCHARACTERIZATION AND VISUALIZATION OF THE ROTATIONAL AMBIGUITY; QUANTITATIVE ANALYSIS AND CHEMOMETRICS; ACCURACY OF CHEMICAL QUANTITATIVE ANALYSIS USING SOFT-MODELING METHODS; CONCLUSION; REFERENCES; Chapter 5: CHEMOMETRIC BACKGROUND CORRECTION IN LIQUID CHROMATOGRAPHY; ABSTRACT; INTRODUCTION; CHEMOMETRIC BACKGROUND CORRECTION IN LIQUID CHROMATOGRAPHY; MULTIVARIATE METHODS FOR CHEMOMETRIC BACKGROUND CORRECTION; METHOD COMPARISON; CONCLUSION; REFERENCES; Chapter 6: HOW TO COMPUTE THE AREA OF FEASIBLE SOLUTIONS A PRACTICAL CASE STUDY AND USERS' GUIDE TO FAC-PACK; Abstract.

1. Introduction2. A Practical Case Study; 3. Users' Guide to FAC-PACK; References; Chapter 7: MULTIWAY CALIBRATION APPROACHES TO HANDLE PROBLEMS LINKED TO THE DETERMINATION OF EMERGENT CONTAMINANTS IN WATERS; ABSTRACT; INTRODUCTION; SECOND ORDER CALIBRATION; CONCLUSION; ACKNOWLEDGMENTS; REFERENCES; Chapter 8: QUANTIFICATION OF PROTON MAGNETICRESONANCE SPECTROSCOPY (1H-MRS); ABSTRACT; INTRODUCTION; BASICS OF MAGNETIC RESONANCE; MAGNETIC RESONANCE SPECTROSCOPY (MRS) SIGNALS; SIGNAL MODEL; MAGENTIC RESONANCE SPECTROSCOPY IMAGING (MRSI); ACQUISITION PARAMETERS; CLINICAL APPLICATION; REFERENCES.

Chapter 9: DATA HANDLING AND ANALYSIS IN METABOLOMICSABSTRACT; LIST OF ABBREVIATIONS; INTRODUCTION; DATA ACQUISITION; DATA PROCESSING; DATA ANALYSIS; BIOCHEMICAL INTERPRETATION; CONCLUSION; REFERENCES; Chapter 10: ON SOME EMERGING CONCEPTS IN THE QSAR PARADIGM; ABSTRACT; INTRODUCTION; NOVEL DESCRIPTORS; EMERGING CONCEPTS IN CHEMOMETRIC TECHNIQUES; NOVEL VALIDATION METRICS; APPLICABILITY DOMAIN (AD); CONCLUSION; REFERENCES; Chapter 11: CHEMOMETRIC TREATMENT OF SERUM SPECTRA FOR OBTAINING INFORMATION ABOUT THE CLINICAL PARAMETERS; ABSTRACT; INTRODUCTION; CHEMOMETRIC MODELLING OF SERA SAMPLES.

Known as a scientific domain in which the scientist would try to extract information from chemical systems by data-driven means, Chemometrics is a fast spreading field, being applied to solve both descriptive and predictive problems in experimental life sciences, especially in chemistry. It is defined as a highly interfacial discipline, which employs multivariate statistics, applied mathematics, and computer science via using methods frequently employed in core data-analytic, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. Initiated by analy.

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