VISUALIZING CHEMISTRY

The Progress and Promise of Advanced Chemical Imaging

Committee on Revealing Chemistry through Advanced Chemical Imaging

Board on Chemical Sciences and Technology

Division on Earth and Life Studies

NATIONAL RESEARCH COUNCIL OF THE NATIONAL ACADEMIES

NATIONAL ACADEMIES PRESS

Washington, D.C.
www.nap.edu



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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging VISUALIZING CHEMISTRY The Progress and Promise of Advanced Chemical Imaging Committee on Revealing Chemistry through Advanced Chemical Imaging Board on Chemical Sciences and Technology Division on Earth and Life Studies NATIONAL RESEARCH COUNCIL OF THE NATIONAL ACADEMIES NATIONAL ACADEMIES PRESS Washington, D.C. www.nap.edu

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging THE NATIONAL ACADEMIES PRESS 500 Fifth Street, N.W. Washington, DC 20001 NOTICE: The project that is the subject of this report was approved by the Governing Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine. The members of the committee responsible for the report were chosen for their special competences and with regard for appropriate balance. This study was supported by the U.S. Army under Grant W911NF-05-1-0089, the U.S. Department of Energy under Grant DE-FG02-04-ER15624, the U.S. Department of Health and Human Services under Grant N01-OD-2139 TO 151, and the National Science Foundation under Grant CHE-0439071. Any opinions, findings, conclusions, or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the organizations or agencies that provided support for the project. International Standard Book Number 0-309-09722-3 (Book) International Standard Book Number 0-309-65256-1 (PDF) Library of Congress Catalog Card Number 2006932128 Additional copies of this report are available from: The National Academies Press 500 Fifth Street, N.W. Box 285 Washington, DC 20055 (800) 624-6242 (202) 334-3313 (in the Washington metropolitan area) http://www.nap.edu Copyright 2006 by the National Academy of Sciences. All rights reserved. Printed in the United States of America

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging THE NATIONAL ACADEMIES Advisers to the Nation on Science, Engineering, and Medicine The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science and technology and to their use for the general welfare. Upon the authority of the charter granted to it by the Congress in 1863, the Academy has a mandate that requires it to advise the federal government on scientific and technical matters. Dr. Ralph J. Cicerone is president of the National Academy of Sciences. The National Academy of Engineering was established in 1964, under the charter of the National Academy of Sciences, as a parallel organization of outstanding engineers. It is autonomous in its administration and in the selection of its members, sharing with the National Academy of Sciences the responsibility for advising the federal government. The National Academy of Engineering also sponsors engineering programs aimed at meeting national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. Wm. A. Wulf is president of the National Academy of Engineering. The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public. The Institute acts under the responsibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and, upon its own initiative, to identify issues of medical care, research, and education. Dr. Harvey V. Fineberg is president of the Institute of Medicine. The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad community of science and technology with the Academy’s purposes of furthering knowledge and advising the federal government. Functioning in accordance with general policies determined by the Academy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the government, the public, and the scientific and engineering communities. The Council is administered jointly by both Academies and the Institute of Medicine. Dr. Ralph J. Cicerone and Dr. Wm. A. Wulf are chair and vice chair, respectively, of the National Research Council. www.national-academies.org

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging COMMITTEE ON REVEALING CHEMISTRY THROUGH ADVANCED CHEMICAL IMAGING Chairperson NANCY B. JACKSON, Sandia National Laboratories, Albuquerque, NM Members PIERRE CHAURAND, Vanderbilt University, Nashville, TN JULIA E. FULGHUM, University of New Mexico, Albuquerque RIGOBERTO HERNANDEZ, Georgia Institute of Technology, Atlanta DANIEL A. HIGGINS, Kansas State University, Manhattan ROBERT HWANG, Sandia National Laboratory, Albuquerque, NM KATRIN KNEIPP, Harvard Medical School and Massachusetts General Hospital, Boston, MA ALAN P. KORETSKY, National Institute of Neurological Disorders and Stroke, Bethesda, MD CAROLYN A. LARABELL, Lawrence Berkeley National Laboratory, Berkeley, CA STEPHAN J. STRANICK, National Institute of Standards and Technology, Gaithersburg, MD WATT W. WEBB, Cornell University, Ithaca, NY PAUL S. WEISS, Pennsylvania State University, University Park NEAL WOODBURY, The Biodesign Institute at Arizona State University, Tempe XIAOLIANG SUNNEY XIE, Harvard University, Cambridge, MA EDWARD S. YEUNG, Iowa State University, Ames National Research Council Staff KAREN LAI, Research Associate (until December 2005) TINA M. MASCIANGIOLI, Program Officer ERICKA M. MCGOWAN, Research Associate CHRISTOPHER K. MURPHY, Program Officer (until July 2005) SYBIL A. PAIGE, Administrative Associate DAVID C. RASMUSSEN, Project Assistant DOROTHY ZOLANDZ, Director

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY Chairpersons A. WELFORD CASTLEMAN, JR. (NAS), Pennsylvania State University, University Park ELSA REICHMANIS (NAE), Lucent Technologies, Murray Hill, NJ Members PAUL T. ANASTAS, Green Chemistry Institute, Washington, DC DENISE M. BARNES, Independent consultant, Snellville, GA MARK E. DAVIS (NAE), California Institute of Technology, Pasadena MILES P. DRAKE, Air Products & Chemical Company, Allentown, PA CATHERINE C. FENSELAU, University of Maryland, College Park GEORGE W. FLYNN (NAS), Columbia University, New York, NY MAURICIO FUTRAN (NAE), Bristol-Myers Squibb Company, New Brunswick, NJ ROBERT HWANG, Sandia National Laboratory, Albuquerque, NM JAY V. IHLENFELD, 3M Research & Development, St. Paul, MN JAMES L. KINSEY (NAS), Rice University, Houston, TX MARTHA A. KREBS, California Energy Commission, Sacramento WILLIAM A. LESTER, JR., University of California, Berkeley GREGORY O. NELSON, Eastman Chemical Company, Kingsport, TN GERALD POJE, Private consultant, Vienna, VA DONALD PROSNITZ, Lawrence Livermore National Laboratory, Livermore, CA MATTHEW V. TIRRELL (NAE), University of California, Santa Barbara National Research Council Staff TINA M. MASCIANGIOLI, Program Officer ERICKA M. MCGOWAN, Research Associate SYBIL A. PAIGE, Administrative Associate DAVID C. RASMUSSEN, Project Assistant FEDERICO SAN MARTINI, Program Officer DOROTHY ZOLANDZ, Director

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging Acknowledgment of Reviewers This report has been reviewed in draft form by persons chosen for their diverse perspectives and technical expertise in accordance with procedures approved by the National Research Council’s Report Review Committee. The purpose of this independent review is to provide candid and critical comments that will assist the institution in making the published report as sound as possible and to ensure that it meets institutional standards of objectivity, evidence, and responsiveness to the study charge. The review comments and draft manuscript remain confidential to protect the integrity of the deliberative process. We wish to thank the following individuals for their review of this report: Dr. Adam Hitchcock, McMaster University, Hamilton, ON, Canada Dr. James L. Kinsey, Rice University, Houston, TX Dr. Anders Nilsson, Stanford University, Stanford, CA Dr. Lukas Novotny, University of Rochester, Rochester, NY Dr. Ralph Nuzzo, University of Illinois, Urbana Dr. George C. Schatz, Northwestern University, Evanston, IL Dr. James W. Serum, SciTek Ventures, West Chester, PA Dr. Jerilyn Timlin, Sandia National Laboratory, Albuquerque, NM Dr. Zhong Lin Wang, Georgia Institute of Technology, Atlanta Dr. Warren S. Warren, Duke University, Durham, NC Dr. Christine Wehlburg, MITRE Corportation, McLean, VA Dr. Ralph Weissleder, Massachusetts General Hospital, Charlestown Dr. Daniel P. Weitekamp, California Institute of Technology, Pasadena Dr. Gwyn Williams, Jefferson Laboratory, Newport News, VA

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging Dr. Nicholas Winograd, Pennsylvania State University, University Park Dr. Wai Tak Yip, University of Oklahoma, Norman Dr. Ahmed H. Zewail, California Institute of Technology, Pasadena Although the reviewers listed above have provided many constructive comments and suggestions, they did not see the final draft of the report before its release. The review was overseen by Dr. Stephen R. Leone, University of California, Berkeley appointed by the Division on Earth and Life Studies, who was responsible for making certain that an independent examination of this report was carried out in accordance with institutional procedures and that all review comments were carefully considered. Responsibility for the final content of this report rests entirely with the authors and the institution.

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging Contents     EXECUTIVE SUMMARY   1 1.   INTRODUCTION   13      What Is Chemical Imaging?,   14      Chemical Imaging and Fundamental Challenges,   15      Chemical Imaging—Why Now?,   18      Focus of This Report,   18      Conclusion,   20 2   UTILIZING CHEMICAL IMAGING TO ADDRESS SCIENTIFIC AND TECHNICAL CHALLENGES: CASE STUDIES   21      A Grand Challenge for Chemical Imaging,   21      Understanding and Controlling Complex Chemical Processes,   22      Imaging Techniques,   25      Case Studies,   27      Conclusion,   56 3   IMAGING TECHNIQUES: STATE OF THE ART AND FUTURE POTENTIAL   59      Optical Imaging and Magnetic Resonance,   59      Electron, X-Ray, Ion, and Neutron Spectroscopy,   94      Proximal Probes,   114      Image Processing,   136

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Visualizing Chemistry: The Progress and Promise of Advanced Chemical Imaging 4   COMMITTEE FINDINGS AND RECOMMENDATIONS   179      A Grand Challenge for Chemical Imaging,   180      Areas of Imaging Research,   181      Institutional Change,   196      Conclusion,   197     APPENDIXES     A   Statement of Task   199 B   Committee Member Biographies   200 C   Guest Panelists   207 D   Acronyms and Abbreviations   208