Handbook of Near-Infrared Analysis

939 Pages·2021·30.474 MB·English

by  Emil W. Ciurczak, Benoît Igne, Jerome Workman, Donald A. Burns

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