Handbook of Near-Infrared Analysis PDF
Preview Handbook of Near-Infrared Analysis
Handbook of Near- I nfrared Analysis PRACTICAL SPECTROSCOPY PUBLISHED TITLES Handbook of Near-Infrared Analysis: Second Edition, Revised and Expanded Edited by Donald A. Burns and Emil W. Ciurczak Handbook of Raman Spectroscopy: From the Research Laboratory to the Process Line Edited by Ian R. Lewis and Howell G. M. Edwards Handbook of X-Ray Spectrometry: Second Edition, Revised and Expanded Edited by René E. Van Grieken and Andrzej A. Markowicz Ultraviolet Spectroscopy and UV Lasers Edited by Prabhakar Misra and Mark A. Dubinskii Pharmaceutical and Medical Applications of Near-Infrared Spectroscopy, Second Edition Emil W. Ciurczak and Benoît Igne Applied Electrospray Mass Spectrometry Edited by Birendra N. Pramanik, A. K. Ganguly, and Michael L. Gross Practical Guide to ICP-MS Edited by Robert Thomas NMR Spectroscopy of Biological Solids Edited by A. Ramamoorthy Handbook of Near Infrared Analysis, Third Edition Edited by Donald A. Burns and Emil W. Ciurczak Coherent Vibrational Dynamics Edited by Guglielmo Lanzani, Giulio Cerullo, and Sandro De Silvestri Practical Guide to ICP-MS: A Tutorial for Beginners, Second Edition Robert Thomas Practical Guide to ICP-MS: A Tutorial for Beginners, Third Edition Robert Thomas Pharmaceutical and Medical Applications of Near-Infrared Spectroscopy Emil W. Ciurczak and James K. Drennen III Measuring Elemental Impurities in Pharmaceuticals: A Practical Guide Robert Thomas Handbook of Near-Infrared Analysis, Fourth Edition Edited by Emil W. Ciurczak, Benoît Igne, Jerome Workman, Jr., Donald A. Burns For more information about this series, please visit: https://www.routledge.com/Practical- Spectroscopy/book-series/CRCPRASPECTR Handbook of Near- I nfrared Analysis Fourth Edition Edited by Emil W. Ciurczak, Benoît Igne, Jerome Workman, Jr., and Donald A. Burns MATLAB® is a trademark of The MathWorks, Inc. and is used with permission. The MathWorks does not warrant the accuracy of the text or exercises in this book. This book’s use or discussion of MATLAB® software or related products does not constitute endorsement or sponsorship by The MathWorks of a particular pedagogical approach or particular use of the MATLAB® software. Fourth edition published 2021 by CRC Press 6000 Broken Sound Parkway NW, Suite 300, Boca Raton, FL 33487-2742 and by CRC Press 2 Park Square, Milton Park, Abingdon, Oxon, OX14 4RN © 2021 Taylor & Francis Group, LLC First edition published by Marcel Dekker 1992 Third edition published by CRC Press 2007 CRC Press is an imprint of Taylor & Francis Group, LLC The right of Emil W. Ciurczak, Benoît Igne, Jerome Workman, Jr., Donald A. Burns to be identified as the author/s of the editorial material, and of the authors for their individual chapters, has been asserted in accordance with sections 77 and 78 of the Copyright, Designs and Patents Act 1988. Reasonable efforts have been made to publish reliable data and information, but the author and publisher cannot assume responsibility for the validity of all materials or the consequences of their use. The authors and p ublishers have attempted to trace the copyright holders of all material reproduced in this publication and apologize to copyright holders if permission to publish in this form has not been obtained. If any copyright material has not been acknowledged please write and let us know so we may rectify in any future reprint. Except as permitted under U.S. Copyright Law, no part of this book may be reprinted, reproduced, transmitted, or utilized in any form by any electronic, mechanical, or other means, now known or hereafter invented, including photocopying, microfilming, and recording, or in any information storage or retrieval system, without written permission from the publishers. For permission to photocopy or use material electronically from this work, access www.copyright.com or contact the Copyright Clearance Center, Inc. (CCC), 222 Rosewood Drive, Danvers, MA 01923, 978-750-8400. For works that are not available on CCC please contact [email protected] Trademark notice: Product or corporate names may be trademarks or registered trademarks and are used only for identification and explanation without intent to infringe. Library of Congress Cataloging-in-Publication Data Names: Ciurczak, Emil W., 1945- editor. | Igne, Benoĭt, editor. | Workman, Jerome, editor. | Burns, Donald A., 1929- editor. Title: Handbook of near-infrared analysis / edited by Emil W. Ciurczak, Benoît Igne, Jerome Workman, Jr., Donald A. Burns. Description: Fourth edition. | Boca Raton : Taylor and Francis, 2021. | Series: Practical spectroscopy, 0148-9054 | Includes bibliographical references and index. Identifiers: LCCN 2020046266 (print) | LCCN 2020046267 (ebook) | ISBN 9781138576483 (hardback) | ISBN 9781351269889 (ebook) Subjects: LCSH: Near infrared spectroscopy. Classification: LCC QD96.I5 H36 2021 (print) | LCC QD96.I5 (ebook) | DDC 543/.57—dc23 LC record available at https://lccn.loc.gov/2020046266 LC ebook record available at https://lccn.loc.gov/2020046267 ISBN: 9781138576483 (hbk) ISBN: 9780367684532 (pbk) ISBN: 9781351269889 (ebk) Typeset in Times by codeMantra Dedication to Donald Burns This fourth edition would not have been possible, had not Don Burns decided to craft the first. His academic credentials (AB in Chemistry from Syracuse University, an MS in Organic Chemistry from University of Puget Sound, and a PhD in Biochemistry from Purdue University) didn’t prepare him for a career in near-infrared. But as a trained scientist, he recognized the potential of NIRS and, as all the pioneers in the “art of NIRS,” his training consisted of on-the-job-training. He quickly recognized the dearth of general technical articles and texts, aside from agricultural or food-based publications. The idea for this book originated at an ACS meeting in 1979 when Dr. Maurits Dekker invited Don to write or edit a book on automated pesticide analysis. Discussions turned the subject into near-infrared analysis, and it seemed like an easy assignment since there were a number of experts in this field to tap for chapters. [And asked E.W. Ciurczak to be co-editor.] He enlisted many “experts” in diverse fields to contribute chapters about their work in their fields. Now, in one volume, a new, intermediate, or experienced worker in the field of NIRS could find references, examples, hints, and spectra. Since the technique was mainly used in agriculture and food (the late, great Karl Norris co-edited an excellent text, along with Phil Williams, another pioneer, on agricultural applications containing a lot of breakthrough basic science), these were the most comprehensive chapters in that first endeavor. Other chapters on polymers, pharmaceuticals, and so on were added to make the text a stand- alone reference source… decades before the Internet became ubiquitous. Unlike many of the authors included in the handbook, Don’s forte was not publishing a plethora of articles, but also working on the “inside,” making it easier for the more the visible practitioners to be successful. At Technicon, he helped design the training, understanding that no instrument could produce results unless the technician understood the complexities of the science. His paradigm was for a customer/client to come to Technicon’s facility for a 1-week training on their instrument, which was then shipped to their location. [This was important circa 1980, since each instrument had its own foibles and users could become familiar with their own unit and hit the lab running.] One example of a solid contribution to the art was indicator variables. These helped researchers obviate unwanted variance, long before we had the tools of principal component analysis (PCA) and partial least squares (PLS) (both methods “dropped” commercially in 1987). He spent much of his professional career on education of new and current users of NIRS, encouraging coworkers to present, where to present, and reminding them as to when deadlines for each conference were. He made many major contributions to the spread (and acceptance) of NIRS, both by giving birth to the handbook and by crafting the NIR short course for the ACS (in which E.W. Ciurczak was honored to be included). In 1990, he received the EAS award for Accomplishments in NIRS. For years, he was on the ACS Speakers Circuit with a talk entitled “Catch ‘em with Near-IR,” which dealt with counterfeit currency and fake materials like turquoise, cigars, and ivory. Today, Don lives in Los Alamos, NM, with his wife of many years, has three children and six grandchildren. Contents Preface to Fourth Edition ..................................................................................................................xi Editors ............................................................................................................................................xiii Contributors .....................................................................................................................................xv Chapter 1 History of NIRS Development .....................................................................................1 Peter H. Hindle and Updated by Emil W. Ciurczak Part I Physics Chapter 2 Introduction to the Physics of Light Scattering ............................................................9 Donald J. Dahm and Kevin D. Dahm Chapter 3 Principles of Diffuse Reflectance Spectroscopy ........................................................27 Kevin D. Dahm and Donald J. Dahm Chapter 4 Spectral Interpretation ................................................................................................45 Jerome Workman, Jr. Part II Instrumentation Chapter 5 Traditional NIR Instrumentation................................................................................71 Howard Mark Chapter 6 NIR: 21st-Century Innovations ..................................................................................95 Sean M. Christian and Jess V. Ford Chapter 7 NIR Hyperspectral Imaging .....................................................................................125 Aoife A. Gowen Chapter 8 NIR Instrument Sampling Configurations ...............................................................145 Jerome Workman, Jr. Chapter 9 Instrument Performance Calibration ........................................................................163 Jerome Workman, Jr. vii viii Contents Chapter 10 Standards for Near-Infrared Analysis ......................................................................187 Emil W. Ciurczak, Doramaxx Consulting, and Gabor J. Kemeny Part III Modeling/Chemometrics Chapter 11 Pattern Recognition Applied to the Classification of Near-Infrared Spectra ..........201 Barry K. Lavine and Francis Kwofie Chapter 12 Supervised Methods: MLR, PCR, and MCR ...........................................................211 Howard Mark Chapter 13 Bayesian Regression for Chemical Calibrations of NIR Spectra .............................235 Steven D. Brown Chapter 14 Derivative Quotient Method Regression, or the Norris Regression .........................269 David W. Hopkins Chapter 15 Preprocessing Methods in NIR Spectroscopy .........................................................289 Charles E. Miller and Benoît Igne Chapter 16 Pretreatments by Orthogonal Projections ................................................................315 Jean-Michel Roger and Jean-Claude Boulet Chapter 17 Calibration Transfer .................................................................................................335 Benoît Igne and Jerome Workman, Jr. Part IV Method Development Chapter 18 Practical Aspects of Sampling for NIRS Analysis ..................................................375 Phil Williams Chapter 19 A Framework for Representative Sampling for NIR Analysis – Theory of Sampling (TOS) .......................................................................................................415 Kim H. Esbensen and Rodolfo J. Romañach Chapter 20 Volume Fraction vs. Weight Fraction .......................................................................463 Howard Mark Contents ix Chapter 21 Process Measurements .............................................................................................485 Emil W. Ciurczak Chapter 22 Validation .................................................................................................................497 Gary E. Ritchie Chapter 23 Method Development and Lifecycle .........................................................................531 Benoît Igne and Gary McGeorge Part V applications Applications – Agriculture/Food Chapter 24 Application of NIR for Analysis of Beverages.........................................................549 Lana R. Kington and Tom M. Jones Chapter 25 Applications of NIR Spectroscopy in the Confectionary Industry ..........................559 Jerome Workman, Jr. and W. Jeffrey Hurst Chapter 26 NIR Analysis of Wheat Products .............................................................................567 Brian G. Osborne Chapter 27 Application of NIR Spectroscopy to the Analysis of Forages .................................583 Olivier Minet, Virginie Decruyenaere, Bruno Godin, and Vincent Baeten Chapter 28 NIRS Is Ripe for Use in Horticulture ......................................................................603 Nghia Nguyen-Do-Trong, Bart Nicolaï, and Wouter Saeys Chapter 29 Grains .......................................................................................................................627 Stephen R. Delwiche Chapter 30 Innovation in the Meat Industry Using Novel Near-Infrared Spectroscopy Sensors ...............................................................................................643 Ana Garrido-Varo, Dolores Pérez-Marín, and Emiliano de Pedro Chapter 31 NIR Analysis of Dairy Products ..............................................................................657 Rob Frankhuizen Applications – Aquaphotomics Chapter 32 Aquaphotomics .........................................................................................................685 Roumiana Tsenkova, Jelena Munćan, and Zoltan Kovacs
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