Presa ace The Handbook of Spectroscopy is intended to serve as an authoritative reference source for a broad audience involved in the research, teaching, learning, and prac- tice of spectroscopic technologies. Spectroscopy is defined as the science that deals has recently experienced an explosive growth as a result of innovations in meth- dologies and instrumentation, which offer the possibilities for new applications and novel methods of analysis to solve common analytical problems as well as ad- dress new challenges. Research scientists, analytical scientists, environmental in- vestigators, and industrial engineers, who are often confronted with the ever-in- creasing complexity of real-life sample analysis, need a readily accessible source of information and an authoritative guidance on how to best apply currently avail- able spectroscopic techniques to their particular fields of interest and to their spe- cific applications. To address this important need, the Handbook of Spectroscopy is designed to pro- vide a straightforward introduction to spectroscopy, what this field can do, and how an investigator can use it effectively. The Handbook also provides a clear, inte- grated, and objective account of the wealth of information that can be derived from spectra. The sequence of chapters covers the entire range of the electromag. netic spectrum and the physical mechanisms involved, from rotation processes in molecules to phenomena in the nucleus The Handbook is not designed to be just another treatise on the theory of spec- troscopy, but rather a practical day-to-day laboratory guide. The academic level is appropriate for the newcomer to the various fields of spectroscopy, no special knowledge beyond the standard level of a graduate student in the physical or life sciences is required. In addition to the introductory material, the Handbook provides a comprehen sive guide to the state-of-the-art practices in all major fields of spectroscopy. The treatment of each field of spectroscopy presents the most up-to-date developments n methodologies, techniques, instrumentation, and data treatment. The Hand- book indicates to the researcher and the practicing spectroscopist how to select the most suitable technique for a specific application, how to adopt the optimal methods of sample preparation and spectra recording, and how to interpret the re- Handbook of Spectroscopy. Edited by Gunter G and Tuan Vo-Dinh Copyright G 2003 WILEY-VCH Verlag GmbH Co KGaA, Weinheim ISBN3-527-297820
Preface The Handbook of Spectroscopy is intended to serve as an authoritative reference source for a broad audience involved in the research, teaching, learning, and practice of spectroscopic technologies. Spectroscopy is defined as the science that deals with interactions between electromagnetic radiation and matter. This research field has recently experienced an explosive growth as a result of innovations in methodologies and instrumentation, which offer the possibilities for new applications and novel methods of analysis to solve common analytical problems as well as address new challenges. Research scientists, analytical scientists, environmental investigators, and industrial engineers, who are often confronted with the ever-increasing complexity of real-life sample analysis, need a readily accessible source of information and an authoritative guidance on how to best apply currently available spectroscopic techniques to their particular fields of interest and to their specific applications. To address this important need, the Handbook of Spectroscopy is designed to provide a straightforward introduction to spectroscopy, what this field can do, and how an investigator can use it effectively. The Handbook also provides a clear, integrated, and objective account of the wealth of information that can be derived from spectra. The sequence of chapters covers the entire range of the electromagnetic spectrum and the physical mechanisms involved, from rotation processes in molecules to phenomena in the nucleus. The Handbook is not designed to be just another treatise on the theory of spectroscopy, but rather a practical day-to-day laboratory guide. The academic level is appropriate for the newcomer to the various fields of spectroscopy; no special knowledge beyond the standard level of a graduate student in the physical or life sciences is required. In addition to the introductory material, the Handbook provides a comprehensive guide to the state-of-the-art practices in all major fields of spectroscopy. The treatment of each field of spectroscopy presents the most up-to-date developments in methodologies, techniques, instrumentation, and data treatment. The Handbook indicates to the researcher and the practicing spectroscopist how to select the most suitable technique for a specific application, how to adopt the optimal methods of sample preparation and spectra recording, and how to interpret the reXXVIII Preface Handbook of Spectroscopy. Edited by Günter Gauglitz and Tuan Vo-Dinh Copyright 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ISBN 3-527-29782-0
sults. Where appropriate, the Handbook also guides the reader to selected compi lations of important data. The Handbook represents the work of over 40 leading scientists and engineers in their field of research. The handbook contains 24 chapters, which are grouped in 11 sections. (1)Sample Preparation and Sample Pretreatment (2)Methods 1: Optical Spectroscopy () Methods 2: Nuclear Magnetic Resonance Spectroscopy (4)Methods 3: Mass Spectroscopy (5) Methods 4: Elemental Analysis (6)Methods 5: Surface Analysis Techniques (7)Applications 1: Bioanalysis (8)Applications 2: Environmental Analysis (9)Applications 3: Process Control (10)Hyphenated Techniques (11)General Data Treatment: Data Bases/ Spectra Libraries The goal of this Handbook is to provide a comprehensive forum that integrate interdisciplinary research and development of interest to scientists, engineers manufacturers, teachers, and students. The Handbook is designed to present, in a single source, the most recent advances in instrumentation and methods, as well as applications in important areas of bioanalysis, environmental analysis, and process control. Because light is rapidly becoming an important diagnostic tool, it is our hope that the Handbook will be a valuable companion to the prac ticing spectroscopist and will stimulate a greater appreciation of the usefulness efficiency, and potential of spectroscopy. Tuan Vo-Dinh University of Tuebingen Oak Ridge National Laborator Oak Ridge, Tennessee U.S.A
sults. Where appropriate, the Handbook also guides the reader to selected compilations of important data. The Handbook represents the work of over 40 leading scientists and engineers in their field of research. The handbook contains 24 chapters, which are grouped in 11 sections: (1) Sample Preparation and Sample Pretreatment (2) Methods 1: Optical Spectroscopy (3) Methods 2: Nuclear Magnetic Resonance Spectroscopy (4) Methods 3: Mass Spectroscopy (5) Methods 4: Elemental Analysis (6) Methods 5: Surface Analysis Techniques (7) Applications 1: Bioanalysis (8) Applications 2: Environmental Analysis (9) Applications 3: Process Control (10) Hyphenated Techniques (11) General Data Treatment: Data Bases/Spectra Libraries The goal of this Handbook is to provide a comprehensive forum that integrates interdisciplinary research and development of interest to scientists, engineers, manufacturers, teachers, and students. The Handbook is designed to present, in a single source, the most recent advances in instrumentation and methods, as well as applications in important areas of bioanalysis, environmental analysis, and process control. Because light is rapidly becoming an important diagnostic tool, it is our hope that the Handbook will be a valuable companion to the practicing spectroscopist and will stimulate a greater appreciation of the usefulness, efficiency, and potential of spectroscopy. Guenter Gauglitz Tuan Vo-Dinh University of Tuebingen Oak Ridge National Laboratory Tuebingen Oak Ridge, Tennessee Germany U. S. A. Preface XXIX
XXX List of contributors Dr. Willem M. Albers Dr Brian Cullum VTT Automation, Measurement Advanced toring Development Group Technol nsing Materials Oak Ridge National Laboratory P.O. Box 13041 Oak Ridge, TN 37831-6101 33101 Tampere USA Dr. An Dr. Arto annila Institut fur Spektrochemie VTT Biotechnology and Food Research. Biomolecules Bunsen. Kirchhoff str. 11 Molecular structure 4139 Dortmund P.O. Box 56 German 00014 University of Helsinki Finland Dr Lyndon Emsl Laboratoire de Stereochimie Dr Damia barcelo et des Interactions moleculaires Institut d'Investigation Quimiques Ecole Normale Superieure de Lyon 46 Allee d'italie de Barcelona(IIQAB-CSIC 69364 Lyon cedex 07 france Dr John C. Fetzer 08034 Barcelona Chevron Research and Technology Company 576 Standard Avenue P O. Box 1627 Dr Les butler Richmond. ca 94804 USA ousiana State University aton Rouge, LA 70803-1804 Dr. Thilo a Boehringer Pharma Kg 216I Discovery Research Engineering Centre Chertsey Road Dr. Toshihiro Fujii Sunbury-on-Thames for Environmental Studies Middlesex TW167LN Japan En ency 16.2 Onogawa, Tsukuba Ibaraki 305-0053 Japan Handbook of Spectroscopy. Edited by Gunter Gauglitz and Tuan Vo-Dinh o-Dinh right e 2003 WILEY-VCH Verlag GmbH Co KGaA, Weinheim 3-52729782-0
List of Contributors XXX List of Contributors Dr. Willem M. Albers VTT Automation, Measurement Technology, Sensing Materials P. O. Box 13041 33101 Tampere Finland Dr. Arto Annila VTT Biotechnology and Food Research, Biomolecules, Molecular Structure P. O. Box 56 00014 University of Helsinki Finland Dr. Damia Barceló Institut d’Investigation Químiques i Ambientals de Barcelona (IIQAB-CSIC) Department of Environmental Chemistry Jordi Girona, 1826 08034 Barcelona Spain Dr. Les Butler Department of Chemistry Lousiana State University Baton Rouge, LA 70803-1804 USA Dr. Jim S. Crighton BP Chemicals Research & Engineering Centre Chertsey Road Sunbury-on-Thames Middlesex TW16 7LN U. K. Dr. Brian Cullum Advanced Monitoring Development Group Oak Ridge National Laboratory Oak Ridge, TN 37831-6101 USA Dr. Antony N. Davies Institut für Spektrochemie und Angewandte Spektroskopie Bunsen-Kirchhoff-Str. 11 44139 Dortmund Germany Dr. Lyndon Emsley Laboratoire de Stereochimie et des Interactions Moleculaires Ecole Normale Superieure de Lyon 46 Allee d’Italie 69364 Lyon cedex 07 France Dr. John C. Fetzer Chevron Research and Technology Company 576 Standard Avenue P. O. Box 1627 Richmond, CA 94804 USA Dr. Thilo A. Fligge Boehringer Ingelheim Pharma KG Department of Lead Discovery 55216 Ingelheim Germany Dr. Toshihiro Fujii National Institute for Environmental Studies Japan Environment Agency 16-2 Onogawa, Tsukuba Ibaraki 305-0053 Japan Handbook of Spectroscopy. Edited by Günter Gauglitz and Tuan Vo-Dinh o-Dinh Copyright 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ISBN 3-527-29782-0
List of Contributors XXXI Dr Nicholas J. Goddard Dr Anna Mackova Nuclear Physics Institute of Academ Institute of Science and Technology of Sciences of the Czech Republic Rez near Prague, 250 68 and Analytical Science(DIAS) Czech Republic P.O. Box 88 Manchester, M601QD Dr. Gary E. Martir Pharmaceutical Development 33 Molescroft Road Kalamazoo, MI 49001-0199 USA East Yorkshire HU17 7EG U Dr. Chad E. Hadden Lawrence Berkeley National Laboratory Rapid Structure Characterization Group MS7-222 Pharmaceutical Development 1 Cyclotron Road Pharmacia Corporation Berkeley, CA 94607 Kalamazoo, MI 49001.0199 USA Dr. Edward W. hagaman Dr. Ulrich Panne Laboratory for Applied Laser Spectroscopy Oak Ridge National Laboratory Technical University Munich Oak Ridge, TN 37831-6201 nstitute of Hydrochemistry Marchionistr. 17 81377 Munich Dr. Christian Hassell ytical Chemistry Sciences Los Alamos National Laboratory Prof. Dr. Gabor Patonay Los Alamos. NM 87545 Georgia State University Department of Chemistry University Plaza Dr Martin Hof Atlanta, Georgia 30303.3083 Heyrovsky Institute of Physical Chemistry Academy of Science of the Prof. Dr. Michael Przybyl 3 of Chemistry 18223 Prague 8 rof. Dr Koen Janssens Prof Dr Wolfgang Robien University of Antwerp Institute of Organic Chemistry Department of Chemistry versity of vi niversiterts 610 Antwerp 1090 Vienna Douglas A. Lane Institute of Analytical Chemistry Atmospheric Research Directorate ienna University of Technology Getreidemarkt 9 4905 Dufferin Street 1060 Vienna Toronto Ontario m3H 5T4 Austria
List of Contributors XXXI Dr. Nicholas J. Goddard University of Manchester Institute of Science and Technology Department of Instrumentation and Analytical Science (DIAS) P. O. Box 88 Manchester, M60 1QD U. K. Dr. John Green 33 Molescroft Road Beverley East Yorkshire HU17 7EG U. K. Dr. Chad E. Hadden Rapid Structure Characterization Group Pharmaceutical Development Pharmacia Corporation Kalamazoo, MI 49001-0199 Dr. Edward W. Hagaman Chemical Sciences Division Oak Ridge National Laboratory Oak Ridge, TN 37831-6201 USA Dr. Christian Hassell Analytical Chemistry Sciences Los Alamos National Laboratory Los Alamos, NM 87545 USA Dr. Martin Hof J. Heyrovsky Institute of Physical Chemistry Academy of Science of the Czech Republic Dolejskova 3 18223 Prague 8 Czech Republic Prof. Dr. Koen Janssens University of Antwerp Department of Chemistry Universiteitsplein 1 610 Antwerp Belgium Dr. Douglas A. Lane Environment Canada Atmospheric Research Directorate Process Research Division 4905 Dufferin Street Toronto, Ontario M3H 5T4 Canada Dr. Anna Mackova Nuclear Physics Institute of Academy of Sciences of the Czech Republic Rez near Prague, 250 68 Czech Republic Dr. Gary E. Martin Rapid Structure Characterization Group Pharmaceutical Development Pharmacia Corporation Kalamazoo, MI 49001-0199 USA Dr. Simon Morton Advanced Light Source Lawrence Berkeley National Laboratory MS 7-222 1 Cyclotron Road Berkeley, CA 94607 USA Dr. Ulrich Panne Laboratory for Applied Laser Spectroscopy Technical University Munich Institute of Hydrochemistry Marchionistr. 17 81377 Munich Germany Prof. Dr. Gabor Patonay Georgia State University Department of Chemistry University Plaza Atlanta, Georgia 30303-3083 Prof. Dr. Michael Przybylski University of Konstanz Department of Chemistry 78457 Konstanz Germany Prof. Dr. Wolfgang Robien Institute of Organic Chemistry University of Vienna Währingerstrasse 38 1090 Vienna Austria Dr. Erwin Rosenberg Institute of Analytical Chemistry Vienna University of Technology Getreidemarkt 9 1060 Vienna Austria
XxxI List of Contributors Dr. David J. Russell Dr. Steffen Thiele Rapid Structure Characterization Group nstitute of Analytical Chemistry Pharmaceutical Development Technical University Dresden Pharmacia Corporation Zellescher Weg 19 Kalamazoo, MI 49001-0199 01062 Dresden USA German Dr Valdas Sablinskas Dr Kurt Varmuza Department of Physics Laboratory for Chemometrics vilnius Unive Institute of Food Chemistry Universiteto str. 3 of Technology Vilnius 2734 Getreidemarkt 9/160 Litauen 1060 Vienna Dr. Michel sablier Universite pierre et marie curie Prof. Dr. tuan vo. Dinh UMR 7613 du CNRS Advanced Biomedical science and 4 place Jussieu 75005 Paris Oak Ridge National Laboratory france P.O. Box 2008 Oak Ridge, TN 37831-6101 Prof. Dr. Reiner Salzer USA Technical University Dresden Institute of Analytical Chemist Prof dr Karel volka Vysoka Skola Chemicko-Techn. v Praze 1062 Dresden Ustav Analyticke Che 16628 Praha 6-dejvic Prof dr. horst friedrich schroeder Czech Republic Umweltanalytisches Labor Dr Christopher G.H. Walker Krefelder Str. 299 Bornpfad 26 65232 Taunusstein Germany Prof. Dr. Erkki soini Dr Wo aboratory of Biophysics University of Freiburg nstitute of biomedicine Institut fur rechtsmedizin niversity of Turku 79104 Freiburg 0521 Turku Finland Dr Gerald Steiner Technical University Dresden 01062 Dresden
XXXII List of Contributors Dr. David J. Russell Rapid Structure Characterization Group Pharmaceutical Development Pharmacia Corporation Kalamazoo, MI 49001-0199 USA Dr. Valdas Sablinskas Department of Physics Vilnius University Universiteto str. 3 Vilnius 2734 Litauen Dr. Michel Sablier Université Pierre et Marie Curie UMR 7613 du CNRS 4 place Jussieu 75005 Paris France Prof. Dr. Reiner Salzer Technical University Dresden Institute of Analytical Chemistry Zellescher Weg 19 01062 Dresden Germany Prof. Dr. Horst Friedrich Schroeder Institut für Siedlungswasserwirtschaft Umweltanalytisches Labor Krefelder Str. 299 52070 Aachen Germany Prof. Dr. Erkki Soini Laboratory of Biophysics Institute of Biomedicine University of Turku P. O. Box 123 20521 Turku Finland Dr. Gerald Steiner Technical University Dresden Institute of Analytical Chemistry Zellescher Weg 19 01062 Dresden Germany Dr. Steffen Thiele Institute of Analytical Chemistry Technical University Dresden Zellescher Weg 19 01062 Dresden Germany Dr. Kurt Varmuza Laboratory for Chemometrics Institute of Food Chemistry Vienna University of Technology Getreidemarkt 9/160 1060 Vienna Austria Prof. Dr. Tuan Vo-Dinh Advanced Biomedical Science and Technology Group Oak Ridge National Laboratory P. O. Box 2008 Oak Ridge, TN 37831-6101 USA Prof. Dr. Karel Volka Vysoka Skola Chemicko-Techn. v Praze Ustav Analyticke Chemie Technika 5 16628 Praha 6 – Dejvice Czech Republic Dr. Christopher G. H. Walker Bornpfad 26 65232 Taunusstein Germany Dr. Wolfgang Weinmann University of Freiburg Institut für Rechtsmedizin Albertstr. 9 79104 Freiburg Germany Dr. Loring A. Weisenberger Celanese Chemicals 1901 N. Clarkwood Road Corpus Christi, Texas 78409