NIR Spectroscopy: Doing What No Other Can IDRC Celebrates the … · 2015-07-29 · infrared (NIR)...

NIR TIME LINE

NIR Spectroscopy: Doing What No Other Can IDRC Celebrates the Near-Infrared

Wm. Fredrick Herschel discovered the near-infrared in 1800.1-3

Gerald S. Birth founded the International Diffuse Reflectance Conference (IDRC) in 1980.

FEATURED

in this ISSUE

A Year for Celebrating .............1 Herschel / Birth / Stark ...........2 Status of Chemometrics ..........5 Looking Back at IDRC-2006 .....9 The Ozaki Papers ................. 13 Poster Awards ..................... 17 PYOT Race Winners .............. 19 ShootOut Results ................. 20 ANISG Reports Success ........ 21 Gov. Board/Committees ........ 22 CNIRS Membership ............... 23 Editorial Board...................... 24 CAMO Sponsors Newsletter ... 25

Special Issue 2006 This Issue Sponsored by CAMO

HERSCHEL’sEXPERIMENTS

Herschel used thermometers to determine the heating effect of the sun’s rays. He observed elevated temperatures “beyond the red.”

Birth’s classical diffuse reflectance experiment: All bottles contain same size glass particles. Media surrounding particles: (A) air, (B) water and (C) mineral oil.

1666—Newton dis-perses white light into

colors

1668—Mariotte finds heat disappears when

glass inserted in beam

1704—Newton publishes Opticks, Spectroscopy

Becomes Science

Ed Stark founded CNIRS in 1986.

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Wm. Herschel, Gerald Birth

and Ed Stark

W. Fred McClure, Professor Emeritus

Editor-In Chief The NIR SPECTRUM

Near Infrared Consultant 3401 Malibu Drive Raleigh, NC 27607

William Herschel

Born in Hanover, Germany on November 15, 1738, Friedrich Wilhelm Herschel was one of ten children (of which four died at an early age). In 1775, as a member of the marching band of the Hanoverian Guards, he was or-dered to England. It was a peace-ful time between the Germans and the English under the leader-ship of Geroge II. Herschel spent most of his time learning English. Music led him to become in-terested in mathematics and as-tronomy. Mathematics and love for astronomy turned his atten-tion to building of telescopes when he became acquainted with the Reverend Doctor Nevil Maske-lyne, who held the office of fifth British Astronomer Royal from

1765-1811. His sister, Caroline, joined Herschel in England and became his most loyal fan and supporter, serving as his full-time assistant, taking notes while he observed at and worked on the telescope. During his career Herschel constructed more than 400 tele-scopes. Customer complaints about “burning pain” when look-ing into Herschel’s telescope caused him to study the heating

effects of the sun’s rays. He dis-persed the suns rays with a glass prism into colors and measured the heat generated by the colors (See page one for a sketch of his experimental setup.). When he serendipitously observed the in-crease in temperature beyond the red zone, he concluded that some form of invisible light was effect-ing the increase. Indeed, it must have been near-infrared energy. Herschel wrote three papers on this discovery.1-3 On May 7, 1788, Herschel married Mary Pitts, an English lady. They had one son, John, who followed in his father’s foot steps, studying astronomy and spectroscopy. In fact, Norman Sheppard4 says that “the first measurements of NIR absorption bands were made by Sir John Herschel,” William Herschel’s son. John experimental apparatus is shown in Fig. 1 on this page. It was a rather ingenious experi-ment. Like his father, John dis-persed the rays of the sun with a prism; heat from the colors heated the alcohol, the rate of evaporation determined by the co lo r . The vapors were “absorbed” on black porous paper and the amount was quantified by weighing.

Gerald S. Birth

Gerry Birth was born August 8, 1926, and grew up on a farm in Pennsylvania. He received the BS and MS Degrees in agricultural engineering at Pennsylvania State University and the PhD in agricul-tural engineering with emphasis in optical engineering at Purdue University. He began his research career working with Karl Norris in the Instrumentation Research Laboratory, Agricultural Marketing Service, USDA, Beltsville, MD, in 1955. The emphasis of his early work was on optical instrumenta-tion needed to automate quality

NIR Spectroscopy: Doing What No Other Can Herschel, Birth & Stark

1777—Scheele formu-lates concept of radi-

ant heat

1781—Sheele confirms findings of

Moriotte

1800—Wm Herschel discovers the near-

infrared

This year, the Council for Near In-frared Spectroscopy (CNIRS) cele-brates three milestones: (1) Approxi-mately twenty five years ago, Gerald S. Birth founded the International Dif-fuse Reflectance Conference (IDRC). The first meeting of the IDRC was held in 1982 at Wilson College, Chambers-burg, PA, USA. WC has remained the venue of the IDRC for 25 years. (2) This year is the 20th anniversary of the Council for Near Infrared Spectros-copy, now the parent organization of the IDRC. (3) This 20th year of the CNIRS and the 25th year of IDRC commemorates the 206th year of near-infrared (NIR) spectroscopy. Wm. Herschel reported his discovery of the NIR to the Royal Society of London in 1800. The three milestones are cause for celebration for two important reasons: (1) The IDRC remains a viable techni-cal outlet for diffuse reflectance tech-nology, now in its 25th year. When others said it would not last, Gerald Birth left us with a clear vision of a humming organization that keeps on growing and growing and growing. (2) While Gerald Birth never intended the IDRC to solely promote NIR applica-tions (Birth’s first love was the energy scattering properties of solid samples) the importance of NIR technology (instrumentation, scattering, chemom-etrics and applications) has been a significant part of its educational/promotional arm from the beginning. Herschel, Stark and Birth — all were from the same scientific mold. Dedicated to discovery - each unwav-ering in their quest for understanding. I am humbled to write about them.

- W. Fred McClure Editor–In-Chief

Fig. 1. John Herschel’s ingenious experi-ment that confirmed absorption spectros-copy. Rays from the sun heated alcohol, the evaporation of which was “absorbed” on black porous paper. The amount absorbed was quantified by weighing.

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measurements of horticultural crops. He developed light-transmission instruments for de-termining quality of tomatoes and the detection of water-core in ap-ples. He constructed the first fil-ter-based “difference meter” that became the standard for evaluat-ing greening in potatoes, color analysis of apples, maturity evaluation of peaches, oranges, apples, tomatoes and many other crops. In 1965, he was the re-cipient of the National Apple Insti-tute Award for his outstanding contributions in determining apple quality. That same year he joined the Agricultural Specialty Co, Beltsville, MD where he worked as Manager of the Light Measur-ing Instrument Division for two years. In 1967 he moved to West Lafayette, Indiana, to pursue his PhD degree at Purdue University. At Purdue, he designed and built the “Biospect,” a high inten-sity spectrometer system for the study of both spectral and geo-metric factors involved in the in-teraction of radiation and natural materials. This instrument fol-lowed him, in 1972, to the Horti-cultural Crops Research Labora-tory at Russell Research Center, USDA, Athens, GA. Birth liked electronic instruments and built many of them. But he was con-tinually seeking to understand the interaction of light and matter—i.e. the physics of reflection and transmission of UV/VIS/NIR en-ergy in solid systems. His studies on light scattering in liquids re-sulted in new terms, such as, “diffuse thickness” and body re-flection - terms he coined because there were no terms in existence to describe the parameters he was measuring. Later in his career, Birth fo-cused on basic principles of light scattering5-8 in high-moisture ma-terials because the successful ap-plication of many of his instru-

ments depended on an under-standing the scattering principles involved. Success of the Onion Meter for determining solids con-tent of onions was directly related to his unique interweaving of his scattering theory as well as his ability to design and construct unique instruments. Commercial instruments emerged from the Birth Onion Meter and are used today for field measurements needed to enhance the selection of onion varieties with high dry-matter content. Dr. Birth was an active mem-ber of the American Society of Agricultural Engineers and the So-ciety of Photo-Optical Instrumen-tation Engineers. He was a mem-ber of the Honor Societies, Alpha Epsilon and Sigma Xi, and was honored by his colleagues for his many significant contributions. He initiated the first confer-ence on diffuse reflectance in 1980, which later became the bi-ennial International Diffuse Re-flectance Conference, in which he played key roles for many years. This group has twice honored him for his vision and initiative in es-tablishing and nurturing the Con-ference. The efforts of Dr. Gerald S. Birth and his numerous contri-butions to the scientific and engi-neering literature will long be re-membered and appreciated for the foundations and advances he made in understanding light scat-tering as well as his ability to in-tegrate this understanding in opti-cal instruments. Gerald S. Birth laid his pen down and turned off his instruments for the last time in the year 2002.

Ed Stark

Born March 29, 1931, Ed Stark grew up in Oxford, Ohio where both parents were profes-sors at Miami University. Early in his life, Ed’s passion for physics,

optics and electronics, led him to acquire three degrees: (1) BA de-gree in physics from Oberlin Col-lege, (2) BS in EE from the Uni-versity of Illinois (with honors), Urbana, IL and (3) MS in EE from Polytechnic Institute in Brooklyn, NY. Ed’s first job was with Sperry Rand Corp. where he helped form the Electro-Optics Group respon-sible for laser and infrared-systems development. Among other developments, he invented and patented the use of Ha-damard codes and optical correla-tions for infrared imaging. In 1970, Ed joined Technicon Instruments and within a few years became Vice President, Systems Management—Clinical Division. In 1976 he became Vice President, R & D & Engineering for the Industrial Systems Division. He was responsible for the devel-opment and release of the Techni-con InfrAlyzer 300 and 400 filter instrument series and the 500 scanning grating spectrometer, plus the AutoAnalyzer systems for both laboratory and on-line wet-chemistry analyses. Among his more significant contributions were his decision to use the inte-grating sphere, selection of the original 19 wavelengths and the decision to use the sample/reference dual-beam optics for all Technicon NIR instruments. In 1983, Ed became Principal Scientist of the Industrial Division, conducting fundamental studies of the effect of nonlinearity on in-strumental measurements. A few years earlier (in 1979), Ed began to work closely with Tomas Hirschfeld, writing and making presentations to introduce tradi-tional spectroscopists to the power and flexibility of near-infrared spectroscopy and chemometrics. In 1981 Ed and Tomas authored the first NIR pa-per presented at PITTCON; they


1801—T. Young writes on the interference of

light

1802—Wallaston observes Fraunhofer

lines

1818—Fresnel explains polarization of

light

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worked together to establish the A S T M N I R t a s k g r o u p (E13.03.03). When Tomas died in 1986, Ed continued to serve as Chair of the task group and later the Chemometrics Subcommittee (E13.11) until 2000. Ed initiated meetings that led to organizing the CNIRS in 19869 and served as its first president from 1986-88, during which time he initiated several activities, in-cluding the initial alignment with SAS and FACSS, establishment of the Bibliography (David Honigs), the newsletter (Karen Luchter) and a bulletin board (Rob Lod-der), and he wrote the first draft of the Constitution & Bylaws. He and his wife, Karen, established the first PITTCON NIR Short Course which they continued teaching until 2003. In 1986, along with leadership of Vadim Krishenko (Russia), Karl Norris, Tony Davies (UK) and oth-ers, Ed recommended the estab-lishment of the International Committee on Near Infrared Spectroscopy—later changed to Int’l Conference on NIR—still later, in 2003, changed to Inter-national Council for Near Infrared Spectroscopy. Stark served as the active Co-Chairman of ICNIRS for the first five years of its exis-tence. Ed Stark and his wife, Karen Luchter, formed KES Analysis in 1984, shortly before he left indus-trial employment to run his own business. They served as techni-cal consultants to clients, such as, Technicon, Pacific Scientific, Bomem, British Petroleum, Hercu-les, Monsanto and such govern-ment entities as Livermore Labs, the USDA. Ed designed and patented grating and field-flattening lens optics that allowed simultaneous use of Silicon (400-950nm) and InGaAs (950—1700nm). The op-tics along with unique electronic

circuitry allow KES Analysis to of-fer a KESnir diode-array spec-trometer having a strong compli-ment of dynamic range, speed and sensitivity. In 1992, Ed and Karen formed a second company, BioNIR for conducting medical re-search and development of de-vices for acquiring transcutaneous measurement of clinically useful information. He was an inventor of 23 patents and has written more than 25 technical papers. He and his Karen reside at 160 West End Avenue in New York City.

REFERENCES

1. W. Herschel. 1800. Experi-ments on the solar, and on the terrestrial rays that occasion heat; with a comparative view of the laws to which light and heat, or rather the rays which occasion them, are subject, in order to de-termine whether they are the same, or different. Philosophical Transactions of the Royal Society of London 90 (XV): 293-331. 2. W. Herschel. 1800. Investiga-tion of the powers of the prismatic colours to heat and illuminate ob-jects; with Remarks, that prove the different refrangibility of radi-ant heat. To which is added, and inquiry into the method of viewing the sun advantageously, with telescopes of large apertures and high magnifying powers. Philoso-phical Transactions of the Royal Society of London 90 (XIII): 255-283. 3. W. Herschel. 1800. Experi-ments on the refrangibility of the rays of the sun. Philosophical Transactions of the Royal Society of London 90 (XIV): 284-292. 4. Norman Sheppard. 2002. The historical development of experi-mental techniques in vibrational spectroscopy. In, Vibrational Spectroscopy, J.M. Chalmers and P.R. Griffiths, Eds. John Wiley &

Sons, LTD., New York. 5. G. S. Birth and S. E. Law. 1977. Interaction Between Light and Natural Materials: Laboratory Demonstrations. Russel Research Center, Athens, GA. 6. G. S. Birth. 1976. How light interacts with foods. In Quality Detection in Foods, Ed. Gaffney, J. J., 1:6-11. American Society of Agricultural Engineers, St. Joseph, MI. 7. G. S. Birth and K. H. Norris. 1965. The difference meter for measuring interior quality of foods and pigments in biological tissues. Technical Bulletin, No. 1341, USDA, Washington, DC. 8. G. S. Birth, K. H. Norris and J. N. Yeatman. 1957. Non-destructive measurement of inter-nal color of tomatoes by spectral transmission. Food Technology 11: 552-557. 9. Stark, Edward. 1986. Letter to Dr. Don Burns calling a meeting in Atlantic City to discuss the “formation of a NIR special inter-est group.” Letter dated February 25, 1986.


1822 — Seabeck dis-covers thermo-

electrics

1825—Nobli expands thermopile

to 27 junctions

1829—Niepce & Da-guerre invent photo-

graphic plate

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Chemometric Currents Susan Foulk

Guided Wave, Inc.

Chemometrics is the discipline associated with the application of mathematical and statistical methods to chemical measure-ments. The use of chemometrics with NIR spectroscopic data for modeling purposes has become the standard practice. The goals in applying chemometrics to data include improvement of the over-all measurement process, ability to extract more useful information from the system, and enhanced understanding of the information. There is a wealth of new publica-tions related to chemometrics making it difficult to present a comprehensive review of the sub-ject. Indeed many excellent publi-cations can be found in past is-sues of The Spectrum. This article will review selected outside arti-cles related to chemometrics and NIR spectroscopy with subjects related to new applications, mod-eling improvement methods and measuring model uncertainty. Discussion The versatility of NIR spectros-copy is evident by the wide range of application related publications in industrial, food and agriculture, pharmaceutical, and biomedical areas. Seregely1 et al. used NIR spectroscopy to investigate the properties of egg whites pasteur-ized by ultra-high hydrostatic pressure (UHP) and by gamma irradiation. This is useful in trying to control outbreaks of Salmonella from raw or undercooked eggs. Typical heat pasteurization can result in changes in the egg char-acteristics that can be avoided with the UHP or irradiation meth-ods. They demonstrated the use of the Polar Qualification System

(PQS) and Sample Recognition Tool (SRT) to evaluate the spec-tral differences that result from the pasteurization method. These chemometric tools demonstrated the ability to classify with 100% accuracy as to the pasteurization method. Also in the food applica-tion area Karoui2 et al. have ex-amined the use of NIR spectros-copy for the determination of chemical parameters of Emmental cheeses from different areas of Europe. The authors demon-strated the measurement of fat, total nitrogen, water soluble nitro-gen and non-protein nitrogen in cheese produced in the winter season using diffuse reflectance NIR spectroscopy combined with chemometric PLS modeling meth-ods. In the beverage industries there were several recent publica-tion dealing with measurements on wines. Cozzolino3 and co-workers combined the use of a mass spectrometry-based elec-tronic nose with visible and near-infrared spectroscopy to measure sensory attributes in commercial Riesling wines from Australia. The data combined from these rapid measurement methods were cor-related to sensory attribute scores using PLS regression models. The authors have demonstrated that this could provide a rapid screen-ing tool for wines based on sen-sory attribute scores. Pontes4 et al. investigated the use of NIR to classify and verify adulteration of alcoholic beverages based on PCA and SIMCA. This was shown to be a rapid and accurate method to detect adulteration in whiskey, brandy, rum and vodka. Only when an adulteration is identified would further analysis be required thus reducing analysis load on the laboratory. The use of NIR spectroscopy for non-invasive blood glucose moni-

toring is an application that dem-onstrates continued strong inter-est. Several groups continue to work on chemometric methods that will improve the predictive ability such that NIR spectroscopic methods can be used for routine monitoring. Kang5 et al. and Kasemsumran6 et al. have shown new methods for optimizing the model performance for this impor-tant biomedical application. Kang and co-workers used two new methods for optimizing wave-length selection for PLS models. These methods are called moving window partial least squares re-gression (MWPLSR) and searching combination moving window par-tial least squares regression (SCMWPLSR). The study by Kang looked at measuring cholesterol, glucose and urea in bovine serum as a means of proving the concept and showed improved results for cholesterol and urea measure-ments, but highlighted the com-mon problems with blood glucose calibrations. Kasemsumran and co-workers applied these same methods for the in vivo and in vi-tro measurement of blood glucose concentration and demonstrated improvements in prediction ability when using these optimization methods over full spectrum meth-ods. This demonstrated improved accuracy when measuring glucose in serum samples and in making measurements on human skin. This work is a continuation of the investigations that resulted in this year’s Birth award for Professor Yukihiro Ozaki. The MWPLSR method is a new wavelength se-lection method that moves through the full spectral region finding windows of data that are used to generate PLS models. The SCMWPLS is then used to search for optimized combinations of these windows. Also with Dr Ozaki, Maruo7 et al. discuss some

NIR Spectroscopy: Doing What No Other Can Chemometrics

1832—Ampere’s the-ory says light & heat

are same phenomenon

1840—J. Herschel confirms spectro-scopic absorption

1850—Melloni invents first spectrometer

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of the current chemometric meth-ods used for noninvasive NIR blood glucose measurement and also showed a unique approach to measuring blood glucose through human skin by creating simula-tions of light propagation in skin tissue to create a calibration model. This method eliminates chance temporal correlations that often occur with this type of measurement. They demonstrated that a calibration model created with simulated data was able to predict blood glucose concentra-tions from in-vivo diffuse reflec-tance measurements on human skin with an SEP of 12.3 mg/dL. In the pharmaceutical area Otsuka8 has applied NIR spectros-copy and chemometrics to predict the change of pharmaceutical properties of antipyrine granules during granulation. The physical properties of the granules influ-ence reproducibility of the final pharmaceutical products by af-fecting granular flowability, tablet compressibility, disintegration time and dissolution rate. NIR spectroscopy was used along with PCR models to predict particle size, angle of repose and tablet porosity and hardness with good results. Also in the pharmaceutical arena Cogdill9-11 et al. have pre-sented a three-part case study on process analytical technology and the development of NIR methods for solid dosage form analysis. Part 19 deals with the develop-ment of feasibility studies. Part II10 discusses the calibration and validation aspects of NIR methods in support of a PAT application for real-time release. Finally, the third paper in the series11 dis-cusses the use of calibrations for monitoring and strategies for cali-bration transfer. The monitoring of complex media fermentations was explored by Ferreira12 and co-workers, ex-

amining different variable selec-tion methods for optimization. The authors combined NIRS and chemometrics in this study for at-line monitoring of the concentra-tion of clavulanic acid during an industrial fermentation The meas-urement environment is multi-phase, chemically ill-defined, in complex media which makes spectral interpretation difficult. The goal of developing robust NIR calibration models with automated variable selection was under-taken. Two different variable se-lection methods were studied – genetic algorithms and PLS boot-strap. Both variable selection methods provided improved model results, but there was no clear indication as to which method was in general more suit-able for this particular task. Andersson13 et al. have pre-sented a study examining NIR spectroscopy on moving solids using a scanning grating spec-trometer. This details the effect of sample movement on the spectral response measuring diffuse reflec-tance on powder samples in proc-ess streams. The authors demon-strated that spectral artifacts that appear during monitoring of a solid process stream were traced using PCA and PLS modeling methods. These artifacts were found to be a result of a combined effect of the spectrometer scan-ning rate, the solid sample move-ment and the degree of inho-mogeneity. This result highlights the need to characterize the spec-trometer probe system for any in-situ measurements made on mov-ing solids. Several recent publications discussed different aspects of model uncertainty and predictive ability. In an IUPAC technical re-port14 Olivieri et al. have provided a thorough discussion of both multivariate calibration along with

uncertainty estimation and figures of merit for multivariate calibra-tion. A comparison of methods for testing differences in predic-tive ability was presented by Ced-erkvist15 et al. This is a key area in PLS regression and similar methods where typically only the RMSEP is used to determine the optimum number of principal components for a particular model. The user needs a method to determine the smallest possible number of components necessary without losing predictive power. This work compares four different methods for significance testing of model prediction errors. The method based on CVANOVA (cross-validated ANOVA) method produced the most suitable re-sults. This method is based on a two-way analysis of variance of the absolute values of the predic-tion errors. In another publication Griffiths16 et al. present a simple numerical method to estimate the contribution of reference value uncertainties to sample-specific uncertainties from multivariate methods. The authors present a simple method to determine whether reference value uncer-tainties can safely be neglected and in cases of modest reference uncertainty an acceptable uncer-tainty estimation is possible. Several publications looked at variable selection from full spec-trum data in attempts to both op-timize calibration accuracy as well as target an application to a sim-pler device such as a photometer. Lima17 and co-workers describe PLS pruning as a new approach to variable selection in multivariate calibration. The goal of the vari-able selection method is to delete those variables with unimportant PLS regression coefficients. This is done by using information from second derivatives of the error function. The proposed method


1852—Stokes gives treatise on

light and fluorescence

1859—Kirchhoff & Bunsen says spectra

unique to sample

1869—Angstrom makes

first reflection grating

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was applied to the Brix determi-nation in sugar cane juice using NIR spectroscopy. This resulted in a 96% reduction in the number of variables without loss of model prediction capability. In a publi-cation by Dodds16 et al. a new diagnostic vector was proposed to aid in creating a reduced wave-length model from a full spectrum model. This methodology was demonstrated in the creation of models for moisture and bulk density in cereal based extrudates that use only a small number of wavelengths for the determina-tion. In work by Rossi19 and co-workers a method is presented to use the “mutual information” measure as a means to select variables for calibration particu-larly for nonlinear modeling situa-tions. The method involves the use of k-nearest neighbor statis-tics to estimate the mutual infor-mation between the input vari-ables X and the predicted vari-ables Y. The authors demonstrate use of the technique on two NIR data sets. The first application is the measurement of fat content in meat and the second is the meas-urement of sugar in juice. The method produced more accurate calibrations in both applications. The subject of improvement of calibration accuracy was high-lighted by several interesting pub-lications. Looking at changes re-lated to modeling methods. Gal-vao20 and co-workers describe an application of subagging for the improvement of prediction accu-racy of multivariate calibration models. The term subagging re-fers to a method of resampling multivariate data sets for model-ing with the aim of improving the accuracy of the model. Subagging is based on subsampling without replacement – multiple models are generated and the final mod-els themselves combined. This

method is demonstrated in this paper to provide quantitative model accuracy improvements using a NIR data set based on diesel fuel. Model types included PLS, MLR, and Genetic Algo-rithms. Several publications looked at data transformations to improve calibration accuracy and robustness. In a publication by Thennadil, Martens, and Kohler21 approaches using extended multi-plicative scatter correction (EMSC) for calibration improvement were discussed. Since light scattering effects are often a problem with measurements in biological sys-tems as well as solids, it is impor-tant to take these into considera-tion during calibration. The paper evaluates a transformation based on the physics of light scattering prior to the application of EMSC. Results show calibration improve-ment on a data set of mixtures of gluten and starch. Zeaiter22 et al. discuss the use of a technique known as dynamic orthogonal projection to create virtual stan-dards to help improve the robust-ness and accuracy of calibration models when measurements are made under varying conditions. The method is demonstrated on the monitoring of wine fermenta-tions for the volume percent of alcohol. Summary The field of chemometrics is an extremely active area of re-search with many focusing on NIR spectroscopic data. The potential benefits to be gained in applying this research include improved calibration transfer, better model-ing for nonlinear data sets, a clearer understanding of data, and the ability to extract the maximum information from large data sets with ease. In closing, this is just a small sampling of the

large number of recent publica-tions in the field of chemometrics applied to NIR spectroscopic data.

REFERENCES 1. Seregély Z, Farkas J, Tuboly E, Dalmadi I. 2006. Investigating the properties of egg white pasteur-ized by ultra-high hydrostatic pressure and gamma irradiation by evaluating their NIR spectra and chemosensor array signal re-sponses using different methods of qualitative analysis . Chemom-etrics and Intelligent Lab Sys 82:115-121. 2. Karoui R, Mounem M, Dufour E, Pillonel L, Schaller E, De Baerde-maeker J, Bosset J. 2006. Chemi-cal characterization of European Emmental cheeses by near infra-red spectroscopy using chemom-etric tools. International Dairy Journal, in press. 3. Cozzolino D, Smyth H, Lattey K, Cynkar W, Janik L, Dambergs R, Francis I, Gishen M. 2006. Combining mass spectrometry based electronic nose, visible-near infrared spectroscopy and chemometrics to assess the sen-sory properties of Australian Ries-ling wines. Analytica Chimica Acta 563:319-324. 4. Pontes M, Santos S, Araujo M, Almeida L, Lima R, Gaião E, Souto U. 2006. Classification of distilled alcoholic beverages and verifica-tion of adulteration by near infra-red spectrometry. Food Research International 39:182-189. 5. Kang N, Kasemsumran S, Woo Y, Kim H, Ozaki Y. 2006. Optimi-zation of informative spectral re-gions for the quantification of cho-lesterol, glucose and urea in con-trol serum solutions using search-ing combination moving window partial least squares regression method with near infrared spec-troscopy. Chemometrics and In-telligent Lab Sys 82:90-96.


1869—Samuel Langley invents

the bolometer

1881—Abney & Festing record spec-tra of organic liquids

1893—Angstrom formulates wavelength

of light

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6. Kasemsumran S, Du Y, Maruo K, Ozaki Y. 2006. Improvement of partial least squares models for in vitro and in vivo glucose quantifi-cations by using near-infrared spectroscopy and searching com-bination moving window partial least squares. Chemometrics and Intelligent Lab Sys 82:97-103. 7. Maruo K, Oota T, Tsurugi M, Nakagawa T, Arimoto H, Tamura M, Ozaki Y, Yamada Y. 2006. New methodology to obtain a calibra-tion model for noninvasive near-infrared blood glucose monitoring. Applied Spec 60:441-449. 8. Otsuka, M. 2006. Chemoinfo-metrical evaluation of granule and tablet properties of pharmaceuti-cal preparations by near-infrared spectroscopy. 2006. Chemomet-rics and Intelligent Lab Sys 82:109-114. 9. Cogdill R, Anderson C, Delgado-Lopez M, Molseed D, Chisholm R, Bolton R, Herkert T, Afnan A, Drennen J. Process Ana-lytical technology case study part I: Feasibility studies for quantita-tive near-infrared method devel-opment. 2005. AAPS Pharm-SciTech 6:E262-272. 10. Cogdill R, Anderson C, Delgado M, Chisholm R, Bolton R, Herkert T, Afnan A, Drennen J. Process analytical technology case study, Part II. 2006. Development and validation of quantitative near-infrared calibrations in sup-port of a process analytical tech-nology application for real-time release. AAPS PharmSciTech 6:E273-283. 11. Cogdill R, Anderson C, Dren-nen J. 2005. Process analytical technology case study, part III: calibration monitoring and trans-fer. AAPS PharmSciTech 6:E284-297. 12. Ferreira A, Alves T, Menezes J. 2005. Monitoring complex me-dia fermentations with near-infrared spectroscopy: comparison

of different variable selection methods. Biotechnology and Bio-engineering 91: 474 – 481. 13. Andersson M, Svensson O, Folestad S, Josefson M, Wahlund K. 2005. NIR spectroscopy on moving solids using a scanning grating spectrometer – impact on multivariate process analysis. Chemometrics and Intelligent Lab Sys 75:1-11. 14. Olivieri A, Faber N, Ferré J, Boqué R, Kalivas J, Mark H. 2006. Uncertainty estimation and figures of merit for multivariate calibra-tion (IUPAC Technical Report). Pure Appl Chem 6; 78:633-661. 15. Cederkvist H, Aastveit A, Næs T. A comparison of methods for testing differences in predictive ability. J Chemometrics 2005; 19:500-509. 16. Griffiths M, Ellison S. 2006. A simple numerical method of esti-mating the contribution of refer-ence value uncertainties to sam-ple-specific uncertainties in multi-variate regression. Chemometrics and Intelligent Lab Sys, In Press. 17. Lima S, Mello C, Poppi R. 2005. PLS pruning: a new ap-proach to variable selection for multivariate calibration based on Hessian matrix of errors. Chemometrics and Intelligent Lab Sys 76:73-78. 18. Dodds S, Heath W. 2005. Construction of an online reduced-spectrum NIR calibration model from ful l spectrum data. Chemometrics and Intelligent Lab Sys 76:37-43. 19. Rossi F, Lendasse A, François D, Wertz V, Verleysen M. 2006. Mutual information for the selec-tion of relevant variables in spec-trometric nonlinear modeling. Chemometrics and Intelligent Lab Sys 80:215-226. 20. Galvão R, Araújo M, Martins M, José G, Pontes M, Silva E, Saldanha T. 2006. An application of subagging for the improvement

of prediction accuracy of multi-variate calibration models. Chemometrics and Intelligent Lab Sys 81:60-67. 21. Thennadil S, Martens H, Koh-ler A. 2006. Physics-based multi-plicative scatter correction ap-proaches for improving the per-formance of calibration models. Applied Spec 60:315-321. 22. Zeaiter M, Roger J, Bellon-Maurel V. 2006. Dynamic or-thogonal projection. A new method to maintain the on-line robustness of multivariate calibra-tions. Application to NIR-based monitoring of wine fermentations. Chemometrics and Intelligent Lab Sys 80:227-235.


1897—J J Thompson discovers the

electron

1900—Max Planck discovers

the quantum

1905—Einstein explains the

photoelectric effect

The author of this article, Susan Foulk, is a chemom-etric guru with Guided Wave. She is also Treasurer of the CNIRS and WebMas-ter of the CNIRS and IDRC websites. She may be reached by Email at:

[email protected]

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A look back at IDRC 2006:

25th Anniversary Celebration

by Gary E. Ritchie, IDRC 2006 Chair

United States Pharmacopeia

Once again I have the privi-lege and honor to address what I

consider to be one of the brightest and most gregarious groups of scien-tist ever to have assembled. The conference this year brought out the best in

everyone; but especially our host and President of Wilson College, Dr. Lorna Duphiney Edmundson and her wonderful staff. Having reflected on the week that was IDRC 2006, I know you will agree that much of what was accom-plished could not have been pos-sible without the Wilson College staff. They are critical and essen-tial to the future success of this c o n f e r -ence. As we go for-w a r d , p l e a s e keep in mind the plans for the future c o l l e g e conference center and t h a t C N I R S /IDRC can be an inte-gral part of the suc-cess of that center which in turn will reflect on our own success in

the years to come. There is an even more important mission that we must fulfill, but I must digress for a moment. There are so many of you to thank that to not mention some-

one will be embarrassing, so I apologize up front if I have forgot-

ten some-one. Starting at the top is always a good place to begin, so I wish to thank and acknowl-edge both Carl and Katherine for their guid-ance, their honesty, and their pa-tience. It goes without saying that

my job was made so much easier by the steadfast hand and quick

mathematical mind of Susan. I am thankful to Fred (the shoot-outs just gets better and better!) for his insight and vision and for keeping me focused. He is the quintessential statesmen for

CNIRS/IDRC. As the editor of the online news, he continues to bring new knowledge about NIR and allied practices to all of us. To the IDRC 2006 team, I couldn’t have done it without you! Thanks to all of you, Dave, Dave, and Dave!!!, Howard, Don (for your foresight and heart for working with the college for Karl’s Honorary De-gree), Stephen, Lois, Art, Woody, Jerry, Warren, and Emil. Of course the conference would not have been the success that it was without the session planning and recruitment of excellent speakers if it were not for the session chairs: Rob, Don, Jim, Charles, Phil, Tom, and Tony. I would like to extend special thanks to the vendor community for the support of the conference, the commemo-

NIR Spectroscopy: Doing What No Other Can A Look Back

1905—Coblentz makes 1st detailed study of

near infrared

1925—J J Collins is 1st to study NIR

properties of water

1931—Kubelka & Munk publish Theory on Light Scattering

CNIRS members join Chairman Gary Ritchie and Dr. Karl Nor-ris to cut the commemorative cake celebrating 20 years of the CNIRS and 25 years of the IDRC.

Bruce Campbell (left) and Carl Anderson and discuss “Theory and Design” during the Poster Session.

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rative book and the socials: Foss NIR (Sunday social hosts), The Consultants (Emil Ciurczak, Dave Hopkins, and Howard Mark, Mon-day social hosts), Avian Technolo-gies, Buchi Analytical (Wednesday social hosts), CAMO, Image Ana-lytics, Perten Instruments, Thermo Electron, Unity Scientific (Tuesday social hosts), NIR Publi-cations (Thursday social and ban-quet hosts), Pike Technologies, Carl Zeiss Microimaging, Poly-chromix and Strategic Process Control Technologies. And to all of the conference delegates, the Council and I are very thankful for the continued support and love that the practitioners, both pro-f e s s i o n a l and stu-dents alike have for the conference, thank you for your pa r t i c i pa -tion. T h i s year at Chambers-burg’s NIR University, we had five s h o r t courses and as far as I can tell, there was not a disappointed student to be found. The course instructors, all world class scientists were: Katherine, Neil and Dr. Janie Du-bois, Tony and Tom, Dave (Hopkins), and Lois and Heinz. Thank you for your dedication to the students and all of us for teaching us about the ever ex-panding science of spectroscopy and chemometrics. I would like to thank all of the conference speakers and partici-pants of the poster sessions and

congratulate the poster session awardees for their excellent con-tribution to the conference. The IDRC 2006 conference sessions added much to our un-derstanding of theory and design to the various applications im-pacted by diffuse reflection and transmission phenomenon by tak-ing us into new areas approaches not previously discussed at Cham-bersburg. Professor Rob Lodder’s session on experimental evidence suggests that the session entitled “Experimental Evidence for Dif-fuse Reflectance” gave an over-view of current experimental methods in light scattering and reflection. It began with a pres-

entation by Robert Lodder (University of Kentucky) on ex-perimental observations of diffuse reflectance that focused on com-puter graphics approaches to ren-dering light scatter in hair. The next presentation by Coorg Prasad (Science and Engineering Services, Inc.) on DIAL light scat-tering instrument systems de-scribed differential absorbance laser distance and ranging and how it could be used to construct 3-D maps of chemical distribu-

tions. Medical applications of re-flectance imaging were illustrated by David Wetzel (Kansas State University) in a presentation on microspectrometric imaging of atherosclerosis in knockout mice and human patients. Then light propagation in tissues was por-trayed mathematically by Arnold Kim (School of Natural Sciences, University of California-Merced). Finally, fLCI (low coherence inter-ferometry) was revealed as a clinical tool for detecting malig-nancy by Adam Wax (Department of Biomedical Engineering, Duke University). Next, Professor Dahm’s and Dr. Reeves’ session on the physics

of diffuse re-f l e c t a n c e and/or trans-mission pro-duced fruitful d iscuss ions on TOF NIR and the in-teresting use of chemom-etric model to predict photon – matter inter-actions. Sev-eral ques-tions were raised and d iscuss ions o c c u r r e d

throughout the week on the na-ture of this interaction and what if anything can be learned to pro-duce better calibrations using this approach. In other areas where the need to understand funda-mental issues are crucial, in stan-dard development, detector de-sign, medical diagnosis and real-time analysis, the jury may be still out as to what if any gain can be made by pursuing the theory. Only time and the perseverance of the brave few may tell.


1931—Hotelling pub-lishes mathematics of principal components

1945—Hertzberger writes thesis on

quantum mechanics

1947-1st European Conference on Molecu-lar Spectroscopy held

Dr. Sumio Kawano (middle) of The National Food Research Institute, Japan accepts the sec-ond Gerald S. Birth Award from Dr. Arnold Eilert (right), of Unity Scientific, the award sponsor, on behalf of Dr. Yukihiro Ozaki (right picture), Dean, Kwansei Gakuin University, Sanda, Japan, The IDRC 2006 Birth Award recipient.

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Dr. William’s and Professor Hurburgh’s session on the chem-istry of diffuse reflectance/transmission showed us that in-vestigators are at work pushing the envelope as to what can measured with these techniques. Dr. Charles (Chuck) Miller gave an excellent overview of the chemis-try of Near-infrared Reflectance Spectroscopy (NIRS). Lower con-centration subunits (eg. amino acids), often have broad, less de-fined absorbances that cause overall shifts that are difficult to separate with the techniques now used. Net analyte signal and wavelets may have promise in this effort. Dr. Lois Weyer an-swered some questions that have puzzled many of us, as to the basics of the chemis-try of NIRS, and explained some of the intricacies of the chemistry, including the point that im-portant bands (combination bands) exist in the NIR region that do not appear in the Mid-IR region. Three young scientists took over the ros-trum and addressed the topics of non-linearity, interpretation of calibrations, and explained the differences between reflection and reflectance. Dr. Roumiana Tsenk-ova outlined her innovative theo-ries on the importance of water in the relationships between the spectra and the dynamic configu-rations of high-moisture materi-als, such as liquid milk. Overall,

significant problems facing future advances in NIR were well ex-plained. VENDOR SESSION The unintentionally European-biased session on chemometrics, with speakers from Belgium, France, Spain, The Netherlands and the UK, had as its theme the application of chemometrics in more complex situations. In the first talk, which complemented one in the Physics session, we heard about methods for analys-ing data from time-resolved and spatially-resolved spectroscopy. The subsequent talks, a mixture

of theory and applications, were concerned with the analysis of data in large, heterogeneous, data sets by “local” methods, spe-cifically LOCAL, CARNAC, and SVM, with the emphasis being on providing an in-depth exploration of Support Vector Machines (SVM). Not surprisingly, all the local methods were superior to global PLS on these heterogene-

ous data sets. LOCAL had a good conference, stealing the thunder from SVM here and also perform-ing well later in the Software ShootOut. It seems clear that there is scope for improving on simple PLS with such data. It is perhaps a little early to say which is the best method, if indeed there is a ‘best’ method, but LO-CAL has to be one of the candi-dates. ShootOut: Pierre Dardenne was the first place winner, cham-pioning a new method, which I do not fully understand. Marc Meurens (Lucky Luke, also from Belgium) won second place and Sumio Kawano came in third.

Congratula-tios to all our S h o o t O u t participants. In Fri-days session on special topics, the speakers, es-pecially Dr. Robert Burl-ing-Claridge, who I am thankful for stepping up to the chal-lenge of fill-ing in at the last minute, presented an i n t e r e s t i n g mix of practi-cal, legal and

theoretical issues facing practitio-ners in their day to day imple-mentation of NIR and chemomet-ric approaches to solving their analytical problems. At the beginning of this article, I alluded to the importance of the Wilson College community and its importance to the CNIRS/IDRC community. However, there is something more crucial to the sci-


1949—Coblentz pub-lishes early history of

near-infrared

1951—Wilbur Kaye builds 1st automatic re-cording spectrometer

1954—The first Pittsburgh

Conference held

IDRC 2006 delegates in front of Lenfest commons

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ence itself. What is most important and is perhaps is even more critical than our long and solid relationship with Wilson College is what we bring to that community. What we bring is expertise. We bring both a national and international body of men and woman who are tops in their field. We bring an excel-lence that is unique; unique in its application, so unique in its origin

and scope that even the father of the science continues to this day to push the envelope of what is possible with the fundamentals of both the science and the technol-ogy. It was in the pursuit of theory and design that Dr. Gerald S. Birth founded the conference. It was and still is in the spirit of ne-cessity to solve critical analytical problems that Dr. Karl H. Norris(Congratulations on your achieve-ment Karl) founded the technolo-gies that developed into what we now call Near Infrared Spectros-copy. I and some others believe

that it must be the purpose and desire of the delegates to the Chambersburg Conference to so-lidify the knowledge that we have now of the fundamental and theo-retical aspects of diffuse reflec-tance/transmission into the scien-tific principals of diffuse reflec-tance/transmission so that we may be able to perform better calibrations and so that educators can actually design a better cur-

riculum that links up with the physics and chemistry in order to teach the fundamentals about the science. All of the elements that are necessary to achieve this are in place, so why has it not been accomplished yet? I have a hunch. In most of all of the other sciences, whenever the same elements of purpose, location, necessity and desire were brought together, break-throughs in theory and design still did not occur. What was shown to have been missing, but what eventually did occur for a break-through to happen was serendip-

ity. Chance more than anything has been pegged as being the cul-prit for advancing understanding in the sciences. But the thing rec-ognized as chance (usually in hindsight) may not happen unless it is incubated; that is, that cer-tain conditions are allowed to ex-ist in order for it to happen. My point then is this; seeing that at Chambersburg you do have most if not all of the condi-tions necessary to achieve under-standing and wisdom of the fun-damental principals of diffuse re-flectance/transmission, it needs only chance for a breakthrough to happen. So the more you are driven to keep returning to this same location, a location which we are promised will be made into an even better environment to solve analytical problems, then serendipity just may occur. Cer-tainly changes will occur, it is in-evitable, but don’t change these things that have been identified, lest we destroy what may turn out to be one of the longest running and best experiments in the his-tory of science. Finally I would like to end by first extending my congratulations to Dr. Stephen Delwiche for being elected the Chair of the 2008 IDRC! Congratulations Steve! Second, I would like to extend an invitation to all who attended this and past conferences to return to the next Chambersburg meeting, IDRC 2008. We look forward to seeing you. - Gary Ritchie may be reached by

Email at: [email protected]


1954—Coblentz Society

is formed

1958—Norris writes 1st NIR paper on moisture in seeds

1960—Robert Goddu constructs the “Goddu Chart”

Katherine Bakeev and Peter Griffiths enjoy the levity of fel-lowship, now a tradition at the International Diffuse Reflec-tance Conference.

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The Ozaki Papers

A Review by

David W. Hopkins Introduction This August at the IDRC-2006 in Chambersburg, PA, Prof. Yuki-hiro Ozaki received the Gerald S. Birth Award for two papers pre-senting results with a new non-invasive NIR reflection system for measurement blood glucose. Due to a family illness Ozaki could not be present. Highlights of his work was presented by Karl Norris at a special Award Symposium. His papers1,2 were very interesting, and are briefly reviewed here. The measurement of blood glucose by non-invasive NIR spec-troscopy is a very challenging task, not only because the glu-

cose is found at relatively low lev-els and has rather low absorptiv-ity, but also because strong ab-sorbing components such as wa-ter dominate the spectra and complicate accurate determina-tions of glucose. These consid-erations place rather high con-straints on the accuracy of the instrumentation and the quality of the chemometrics used to deter-mine the glucose levels. A further constraint is that consumers will require low-cost portable instru-mentation rather than costly re-search-grade spectrometers is understood to be the next (and eventually surmountable) hurdle after the demonstration of work-ing research technology. Region Orthogonal Signal Correlation (ROSC)1 was developed to deter-mine the scores and loading weights for the interfering water from measurements in a spectral

region where the water absorption is particularly strong, and apply the corrections to a different spectra region selected to be more specific for the glucose. When glucose intake experiments are performed on different sub-jects, or even on the same sub-ject over several days, it is ob-served that systematic back-ground noise signal can signifi-cantly impact the determination of glucose using earlier calibrations. However, removal of inside mean spectra of the current data set, or inside multiplicative scatter cor-rection (inside MSC) of the cur-rent data set, can improve the prediction accuracy.2

First Paper In the first paper for which Prof. Ozaki received the Birth Award, measurements of the skin

NIR Spectroscopy: Doing What No Other Can Birth Award

Table 1. All spectra were pretreated by MSC first and then calibration employed 4 randomly selected segments of 12 scans each for calculation of RMSECV values. Wavelength (nm) Pretreatment Orthog. PLS RMSECV Region factors factors (mg/dL) Whole region 1212 – 1889 none 0 7 19.9 Info. region 1 1240 – 1320 none 0 2 23.1 Info. region 2 1600 – 1730 none 0 4 17.2 Whole region 1212 – 1889 OSC 1 6 19.1 Whole region 1212 – 1889 OSC 2 5 19.1 Whole region 1212 – 1889 OSC 3 4 19.1 Info. region 1 1240 – 1320 OSC 1 1 23.1 Info. region 2 1600 – 1730 OSC 1 3 17.2 Info. region 2 1600 – 1730 OSC 2 2 17.2 Info. region 2 1600 – 1730 OSC 3 1 17.3 Whole region 1212 – 1889 ROSC 1 6 20.2 Whole region 1212 – 1889 ROSC 2 6 18.7 Whole region 1212 – 1889 ROSC 3 6 18.9 Info. region 1 1240 – 1360 ROSC 1 3 20.4 Info. region 1 1240 – 1360 ROSC 2 3 20.1 Info. region 1 1240 – 1360 ROSC 3 3 20.1 Info. region 2 1600 – 1730 ROSC 1 4 15.9 Info. region 2 1600 – 1730 ROSC 2 4 17.0 Info. region 2 1600 – 1730 ROSC 3 4 16.7

1965—First PDP-8 minicomputer is

marketed

1965—Norris builds 1st computerized NIR spectrometer

1968—Kermit Whetsel published 1st review of

NIR spectroscopy

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with a special interaction probe of a diabetic subject undergoing glu-cose tolerance tests are presented (1). Spectra were obtained for the range 1212—1889 nm with a 256-element InGaAs photodiode array detector extended to a cut-off of 2100 nm, using acquisition times of about 1 minute. The in-strument is described in greater detail in an earlier publication.3 Scans were acquired every 5 minutes for 4 hours, and the subject drank 225 mL solution with 25 g glucose 30 min-utes from the start of the experiment. Reference glucose measurements were obtained 1 minute before each scan, using a finger prick method. All spectra were smoothed with a 3-point moving mean and trans-formed by multipli-cative scatter correc-tion (MSC) prior to calibration. The ef-fects of further treat-ments using Or-thogonal Signal Cor-rection (OSC) or ROSC on the partial least-squares regression (PLSR) were evaluated. The reference glucose concentra-tions ranged from a minimum of 60 to a maximum of 176 mg/dL, with a mean of 110.7 mg/dL. An additional, a new chemom-etric technique, moving-window PLSR (MWPLSR),4 was used to identify informative regions for the measurement of glucose. By plotting the residual errors (RSS) for PLS regressions over a short spectral range moved point by point over the entire spectral re-gion (21 points, or an interval of approximately 54 nm, were ap-

parently used here), regions of lower RSS identified informative regions for glucose. These are suitable for improved PLS calibra-tions. Regions of higher RSS may include interfering components, and the uninformative region from 1404 to 1454 nm includes the strong water band. This was se-lected for ROSC determination. Regression results are given in

Table 1. For this study, the cali-bration performance was judged by the root mean standard error of cross-validation (RMSECV). The correlation coefficients R for the cross validation results were also presented in the paper, but are not given here for simplicity. Using no orthogonal component correction, regression over the entire wavelength region gave a RMSECV of 19.9 mg/dL glucose. Employing the lower wavelength informative region did not im-prove the calibration; this is the spectral region with the lower ab-sorbance bands. However, the

higher wavelength informative region was effective, achieving a RMSECV of 17.2 mg/dL glucose. It is very significant that this im-provement was achieved using 3 fewer PLS factors than when the whole wavelength region was util-ized. Utilizing the OSC pretreatment (Table 1, second group of obser-vations), a slight improvement in

RMSECV is observed when 1 OSC component is removed employing the whole spectral re-gion, and 1 fewer PLS factor is required for the calibration. Fur-thermore, employing 2 or 3 OSC components allows the use of 2 or 3 fewer PLS factors, but there is no further im-provement in RMSECV. The use of informative region 1 alone actually did worse that the whole region. Again, the use of 1 OSC com-ponent with the infor-mative region 2 alone showed an increase in calibration performance as compared with the whole region (RMSECV of 17.2 mg/dL), with

the use of 1 fewer PLS factor as compared with the use of no or-thogonal components. Also, the use of 2 or 3 OSC components allows the use of 2 or 3 fewer PLS factors, but there is no further improvement in RMSECV. Utilizing the ROSC pretreat-ment (Table 1, third group of ob-servations), employing 1 ROSC component for the whole wave-length region is essentially as ef-fective as employing no pretreat-ment at all. However, employing 2 or 3 ROSC components gains a small improvement in calibration performance (RMSECV of 18.7 or


1971—First micro-processor appears,

the 4004

1971—DICKEY-john & Neotec 1st reflectance

NIR instruments

1971—Data General markets the Nova 2/10 minicomputer

Professor Yuki Ozaki, shown here with his research team at Kwansei Gaukin University in Sanda, Japan. Professor Ozaki was was recently appointed Dean of the School of Science and Technology at KGU, Sanda.

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18.9 mg/dL); 2 ROSC components is possibly optimal. However, in this case of using the whole wave-length region, 6 PLS factors are always required, so that more than 7 total factors are required to obtain the slight increase in calibration performance. The use of informative region 1 with ROSC is now seen to be about as effec-tive as using the whole wave-length, but with fewer PLS factors being required. However, the use of ROSC is seen to be most effec-tive with informative region 2. The use of 1 ROSC component and 4 PLS factors actually achieves the minimum RMSECV of all calibrations, 15.9 mg/dL glu-cose. The use of 2 or 3 ROSC (and 4 PLS factors) still gives bet-ter performance than any calibra-tions using no pretreatment or OSC pretreatment, but worse than the use of the single ROSC . The authors conclude that ROSC shows promise in develop-ing useful calibrations for blood glucose measurements using their new instrumentation. The lowest RMSECV they report here is one-half the SEP they reported earlier (32.2 mg/dL).3

Second Paper The second award paper ad-dresses a problem observed in an earlier paper,3 that differences between subjects and even day-to-day variations for a single sub-ject can show bias shifts when applying an existing calibration. These changes may be due to metabolic differences or physical differences in the epidermis, body temperature or physiology. The authors report performing over 3000 scans from 68 oral glu-cose tolerance tests over 3 years. The data is analyzed in three sets: Set A (2001) covering the spectral range 1212 to 1889 nm, set B (2002) range was 1378 to 1889 nm, and set C range was 1377 to 1885. Within each set, the spectra showed systematic differences that were clearly dem-onstrated as separate groups in Principal Component Analysis (PCA) using the whole wavelength regions. These systematic differ-ences were removed by mean-centering each sub-group of spec-tra for each tolerance test, a proc-ess the authors term inside mean-centering. Small differences be-

tween the runs still existed, and performing a MSC transform using the mean of each sub-group as the target spectrum removed some of the differences. This op-eration is termed an inside MSC by the authors. The small differ-ences remaining can be removed by following the inside MSC with an inside mean-centering opera-tion. Thus, 3 methods of calibra-tion were evaluated for each data set, no pretreatment, inside mean-centering, and inside MSC followed by inside mean-centering. Table 2 summarizes these results. The use of no pretreatment (over the whole wavelength re-gion) gave average RMSEP values of 42.2, 38.2 and 38.5 mg/dL for Sets A, B and C, respectively (see Table 2). Fewer factors were re-quired, and a significant reduction of the RMSEP values to 32.7, 34.6 and 36.9 mg/dL were achieved using the inside mean-centering pretreatment (Table 2). Overall, a further slight reduction (at least for sets A and B, if not in C) in the number of factors and RMSEP achieved (values of 32.4, 34.0 and 36.9 mg/dL) was observed using inside MSC followed by in-


Table 2. Prediction performances of PLS models developed using original spectra, inside mean-centering spectra, and inside MSC followed by inside mean-centering spectra. The average number of PLS factors for the calibrations and the RMSEP (mg/dL) using each tolerance test as a prediction set are given. In addition, the number of scans and the number of patients in Data Sets A, B and C are given. _______________________________________________________________________________ Data Set Number No Pretreatment Inside mean- Inside MSC and of centering and inside Number Tolerance mean-centering of Tests ______________ ______________ ______________ Scans and Patients Factors RMSEP Factors RMSEP Factors RMSEP _______________________________________________________________________________ A, 1643 32, 5 9.9 42.2 8.0 32.7 7.5 32.4 B, 686 26, 5 8.3 38.2 6.8 34.6 6.2 34.0 C, 698 10, 2 4.7 38.5 5.9 36.9 6.6 36.9

1972—Choppin studies water structure with

NIRS

1974—Neotec sells USDA the first

Spectro-Computer

1974—The Model 8080 (8-bit) microcomputer

is sold

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side mean-centering. The authors conclude that many glucose tolerance tests show large variations in the NIR spectra of skin recorded, and that much of the systematic variation between the tests can be re-moved by inside mean-centering or inside MSC followed by inside mean-centering. These methods are potential chemometric tech-niques for the analysis of glucose intake experiments, offering sim-plicity, rapidity and efficiency. Discussion The higher values of RMSEP found in the last paper2 are con-sistent with the earlier paper,3 and point out the danger of using cross-validation as a criterion for calibration performance as was done in the first paper,1 rather than true validation on separate data sets. The cross-validation results should allow the compari-son of calibration procedures, but may not be good predictors of RMSEP results on separate data sets. The consideration of the two papers together certainly makes one wonder whether sub-stantial improvement in calibra-tion performance could have been achieved using the informative wavelengths identified in the first paper on the data of the second paper. The results with OSC and PLS presented in the first paper1 sug-gest that there is a trade-off in removing orthogonal components before or during PLS. Since the two methods are essentially per-forming the same function of re-moving variation(s) orthogonal to the glucose concentration, it is not clear why there might be any benefit to applying OSC. On the other hand, ROSC is clearly per-forming a different function than OSC, and appears to be offering a

benefit to the calibration process. There has been a lot of work done on the non-invasive meas-urement of glucose, and it is a goal that would be welcomed widely. It is impressive to see the progress that has been reported here, and we would like to con-gratulate Prof. Ozaki and his group for the work that led to his winning this year’s Birth Award, and wish him much success in the future.

REFERENCES 1. Y. P. Du, Y. Z. Liang, S. Kasemsumran, K. Maruo, and Y. Ozaki. 2004. Removal of Interfer-ence Signals Due to Water from in vivo Near-infrared (NIR) Spectra of Blood Glucose by Region Or-thogonal Signal Correlation (ROSC). Analytical Sciences 20:1339-1345. 2. Y. P. Du, S. Kasemsumran, K. Maruo, T. Nakagawa, and Y. Ozaki. 2005. Improvement of the Partial Least Squares Model Per-formance for Oral Glucose Intake Experiments by Inside Mean cen-tering and Inside Multiplicative Signal Correlation, Analytical Sci-ences 21:979-984. 3. K. Maruo, M. Tsurugi, J. Chin, T. Ota, H. Arimoto, Y. Yamada, M. Tamura, M. Ishii, and Y. Ozaki. 2003. Noninvasive Blood Glucose Assay Using a Newly Developed Near-Infrared System. IEEE J. Sel. Top. Quantum Electron. 9:322-330. 4. J. H. Jiang, R. J. Berry, H. W. Siesler, and Y. Ozaki. 2002. Wavelength Interval Selection in Multicomponent Spectral Analysis by Moving Window Partial Least-Squares Regression with Applica-tions to Mid-Infrared and Near-Infrared Spectroscopic Data. Anal. Chem. 74:3555-3565.

Dave Hopkins is an independent NIR consultant residing in Battle Creek, MI. He may be reached by

Email at: [email protected]

1974—Technicon en-ters the NIR marketplace

1976—Bill Gates & Paul Allen found

Microsoft

1976—Wold publishes the PLS regression

method

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1. Near Infrared Spectroscopy, a Routine Tool for Soil Analysis?, H.W. Vedder, D.W. Bussink, and M.J. VanOostrum, (NMI, Nether-lands ) – Professional, Poster#2. 2. An alternative approach for Evaluating NIRS Prediction Mod-els, In Case the Error Distribution Is Related to the Data Range., H.W. Vedder, D.W. Bussink, and M.J. VanOostrum, (NMI, Nether-lands) – Professional,#3 3. Fungicide Determination by DESIR-NIRS: Limitations and Col-laborative Research, Sirinnapa Saranwong and Sumio Kawano, (National Food Research Institute, Japan) – Professional, Poster#5. 4. Identification and Classifica-tion of Novel Cell Wall Phenotypes of Arabidopsis Mutants using In-frared Reflectance Spectroscopy Combined with Chemometrics and Artificial Neural Network, Jagdish

C. Tewan, Anna Olek, Jaime Becnel, Janet Braam, Nicholas C. Carpita, and Maureen C. McCann, (Purdue University, Rice Univer-sity) - Professional, Poster#6. 5. Diode Array versus Grating Monochromator NIR Analysis of Intact Feed Compounds, E. Fernandez-Ahumada, A. Garrido-Varo, J.E. Guerrero-Ginel and D.C. Perez-Martin (University Of Cordoba, Spain). – Student, Poster#7. 6. Prediction of PVC Pipes Per-formance Under Permeation Con-ditions, L. Esteve-Agelet, C. R. Hurburgh Jr., F. Mao, and J.A. Gaunt, (Iowa State University) – Student, Poster#8. 7. Simultaneous Monitoring of Morphological and Physicochemi-cal Properties of Silica materials by Near-Infrared Reflectance Spectroscopy (NIRS), C. W. Huck,

N. Heigl, C. Petter, M. Najam-ul-Haq, M. Rainer, G.K. Bonn,(Leopold-Franzens University, Austria).- Professional, Poster#9. 8. Application of Near-Infrared Reflectance Spectroscopy (NIRS) for Determination of Physicoch-chemical Properties of Nano Scaled Dendrimers, N. Heigl, C. W. Huck, , C. Petter, M. Najam-ul-Haq, M. Rainer, G.K. Bonn, (Leopold-Franzens University, Austria).- Student, Poster#10. 9. Real-time Analysis of Soil Moisture, Soil Organic Matter, and Soil Total Nitrogen with NIR Spec-tra, Li Minzan, ( China Agricultural University, Beijing China ) – Pro-fessional, Poster#11. 10. Detection of Crop Growth Con-dition Based on Spectroscopy, Li Minzan, ( China Agricultural Uni-versity, Beijing China ) – Profes-sional, Poster#12.

NIR Spectroscopy: Doing What No Other Can IDRC-2006 Poster Awards

STUDENT COMPETITION 1st PLACE: Elastic Scattering Spectroscopy for Detecting Cancer Risk: Removing experimental Error, Ying Zhu , (University College London, UK), Student, Poster#13. 2nd PLACE (Tie): Determination of Figures of Merit for Near-Infrared and Raman Spectrophotometers by Net Analyte Signal Analysis for a Four Compound Solid Dosage System, Steven M. Short, Robert P. Cogdill, Carl Anderson, (Duquesne University, Pittsburg, PA.), Poster#29. 2nd PLACE (Tie): Diffuse Reflection Near-IR Focal Plane Array Subsurface Chemical Imaging Enables Early Wheat Germination Detection, Hicran Koc, Virgil Smail, David L Wetzel, (Kansas State University, Manhattan, KS), Poster#1. 3rd PLACE. Does Your Grain Calibration Need to be Updated?, B. Igne, G. R. Rippke, L. R. Gibson, C. R. Hur-burgh Jr., (Iowa State University, Ames, IA), Poster#16.

PROFESSIONAL COMPETITION 1st PLACE: On-line Multi-Spectral Transflectance Spectroscopy for Measuring the Amount of Fat in Salmon Fillets, Bjorg Narum, Jens Petter Wold, Frank Lundby, Vegard Segtnan Bjorg Narum, Jens Peter Wold, Frank Lundby, Vegard Segtnan ( Norwegian Food Research Institute, Matforsk, Norway) – Poster#18 2nd PLACE: Norris Regression and Wavelength Selection with Applications to Molecular Spectroscopic Data, Dongsheng Bu, (Camo Software, Woodbridge, NJ), Professional, Poster#17. 3rd PLACE: Calibration Development When Reference Values are Correlated; Soybean Amino Acid Case Study, Glen Rippke, Igor Kovalenko, Charles R. Hurburgh, (Iowa State University) – Poster #4.

HONORABLE MENTION

1977—Beckman pub-lished his first book on

IR spectroscopy

1978—The Zero IDRC held in Athens, GA

1978—USDA National Forage Network begins

at six locations

NIR TIME 18 LINE

11. Evaluation of Preprocessing Methods in the Development of Prediction Models for Triticale Pro-tein and Moisture, B. Igne, L. R. Gibson, G. R. Rippke, C. R. Hur-burgh Jr., , (Iowa State Univer-sity, Ames, IA) – Student, Poster#15. 12. Evaluation of Two Near Infra-red Instruments Operating in the Visual Region as an Alternative to Green Seed Counting to Estimate the Chlorophyll Content of Canola, Bert Siemens, Veronique J. Barthet, and Jim K. Daun, (Canadian Grain Commission, Winnipeg, Canada) – Professional, Poster#19. 13. Random Variable Subset Se-lection (RVSS) – A Novel Variable Selection Method Prior to Multi-variate Calibration of Spectro-scopic Data, Tomas Isaksson and Marinder Sing Sahnib, ( Norwe-gian University, Norway, Jawahar-lal Nehru University, New Delhi, India ) – Professional, Poster#20. 14. Analyzing Nutrients in Hog Manure with Near-Infrared Spec-troscopy Using a Flow-through Cell, Diane F. Malley, (PDK Pro-jects, Nanaimo, B.C.) – Profes-sional, Poster#21. 15. The Influence of Spectral Resolution on the Quality of Cali-bration Models Developed from NIR-Spectra, Olga Kolomiets, (University of Duisburg, Essen, Germany) – Student, Poster#22. 16. Peer Reviewed Publishing: A JNIRS Perspective, Graeme Bat-ten, (University of Sydney, Charles Sturt University, Austra-lia) – Professional, Poster#23. 17. What Can we Take for Granted in a Paper Appearing in the Jour-nal of Near Infrared Spectros-copy?, Graeme Batten, (University of Sydney, Charles Sturt Univer-sity, Australia) – Professional, Poster#24. 18. Can Carnac-D Crack Calibra-tion Constraints?, Tony Davies,

(Norwich Near Infrared Consul-tancy, UK) – Professional, Poster#25. 19. Classifying Herb Varieties Util-izing Their NIR Spectra, Zs. Sere-gely, A. J. Eilert, G.E. Toth, and K.J. Kaffka, (Corvinus University of Budapest, Hungary, Unity Sci-entific, Beltsville, MD) – Profes-sional, Poster#26. 20. Classifying Polymers Utilizing Their NIR Spectra, K.J. Kaffka, A. J. Eilert, G.E. Toth, and, Zs. Sere-gely, (Corvinus University of Bu-dapest, Hungary, Unity Scientific, Beltsville, MD) – Professional, Poster#27. 21. Ethanol in Sprits; A Case for SMLR, W. F. McClure, S. Kawano, (North Carolina State University) – Professional, Poster#28.

NIR Spectroscopy: Doing What No Other Can IDRC-2006 Poster Awards

1978—Neotec sells USDA the first

spectro-computer

1978—P. Williams writes about automatic digital analyzer—ADA

1978—NSAS becomes the first commercially

available software

The Poster Committee extends thanks to the CNIRS for support-ing the event.

- Dave Ryan, Chair

NIR TIME 19 LINE

1978—Technicon in-troduces the InfraA-

lyzer 400

1979—Forage Net-work takes delivery of six Neotec 6100s

1980—Trebor intro-duces whole-grain

analyzer

WINNERS

2nd00:0331:3231:35Batten, Graeme

1st00:02:1500:02:02

23:1226:19

23:1026:17

Davies, TonyRyan, Dave

3rd00:3120:5421:25Debreczney, Martin

RankDIFFACTESTNAME

2nd00:0331:3231:35Batten, Graeme

1st00:02:1500:02:02

23:1226:19

23:1026:17

Davies, TonyRyan, Dave

3rd00:3120:5421:25Debreczney, Martin

RankDIFFACTESTNAME

5th00:5030:2731:17Foulk, Susan

6th1:0927:5129:00Siemens, Bert

7th1:1618:4420:00Forcht, Ryanne

8th1:3218:4220:15Ricker, Trudy

9th1:5220:3422:26Short, Steve

10th2:5221:3224:24Bussink, Wim

11th5:1635:1440:30Paulsen, Marvin

4th00:3934:2135:00Gabor Kemeny

RankDIFFACTESTNAME

5th00:5030:2731:17Foulk, Susan

6th1:0927:5129:00Siemens, Bert

7th1:1618:4420:00Forcht, Ryanne

8th1:3218:4220:15Ricker, Trudy

9th1:5220:3422:26Short, Steve

10th2:5221:3224:24Bussink, Wim

11th5:1635:1440:30Paulsen, Marvin

4th00:3934:2135:00Gabor Kemeny

RankDIFFACTESTNAME

NIR Spectroscopy: Doing What No Other Can The Bi-Annual PYOT

NIR TIME 20 LINE

NIR Spectroscopy: Doing What No Other Can ShootOut — 2006

1981—The first IBM personal computer

(PC) is sold

1981—Iwamoto publishes first NIR

study in Japan

1982—First IDRC held at

Wilson College

2nd0.58560.59320.55210.6114MEURENS

3rd0.55500.56280.52410.5781KAWANO

5th0.42580.56180.31660.3991FOULK

N/A0.70950.64400.73020.7544FERNANDEZ

1st0.74690.78770.69900.7540DARDENNE

6th0.24660.00230.08770.6498COGDILL

4th0.46400.55090.44180.3995BU

RANKAVG-RSQSOCCECCLPARTICIPANT

R-SQ

2nd0.58560.59320.55210.6114MEURENS

3rd0.55500.56280.52410.5781KAWANO

5th0.42580.56180.31660.3991FOULK

N/A0.70950.64400.73020.7544FERNANDEZ

1st0.74690.78770.69900.7540DARDENNE

6th0.24660.00230.08770.6498COGDILL

4th0.46400.55090.44180.3995BU

RANKAVG-RSQSOCCECCLPARTICIPANT

R-SQ

THE WINNERS

1st PLACE: Pierre Dardenne, Inspecteur général scientifique, Chef de department, Départe-ment Qualité des Productions agricoles, Centre wallon de Recherches agronomiques – CRA-W, Chaussée de Namur, 24, 5030-GEMBLOUX, BELGIUM, Email: [email protected] 2nd PLACE: Marc Meurens (Lucky Luke), Universite Cathoique de Louvain, UCL/AGRO/BNUT, Laboratoire de Spectrometrie NIR, Place Croix du Sud. 2/8-1348, Louvain-la-Neuve, BELGIQUE, Email: [email protected] 3rd PLACE: Sumio Kawano, National Food Research Institute, 2-1-12 Kannondai, Tsukuba 305-8642, JAPAN, Email: [email protected]

HONORABLE MENTION

4th PLACE: Dongsheng Bu, CAMO Smart Software, Inc., Senior Scientist/Chemometrician, Sta-tistical Software & Solutions, Aspen Corporate Park 1, Suite 209, 1480 Route 9 North, Wood-bridge, NJ 07095, Email: [email protected] 5th PLACE: Susan Foulk, Senior Applications Chemist, Guided Wave Inc., 5190 Golden Foothill Parkway, El Dorado Hills, CA 95762-9608, Email: [email protected] 6th PLACE: Robert Cogdill, Dusquene University, 600 Forbes Ave., Pittsburgh,PA 15282, Email: [email protected]

Table 1. Results of the ShootOut-2006 Competition. The participants are listed in alphabetical order by last name. Ranking, according to the coefficient of determination (R-SQ) between the predicted and the actual lab values, are given in the right hand column. Fernandez was disquali-fied because he did not attend the conference.

NIR TIME 21 LINE

NIR Spectroscopy: Doing What No Other Can News from Australia

From DownUnder ANISG Conference & short course for 2006

John Guthrie and Kerry Walsh

The Australian Near Infrared Spectroscopy Group (ANISG, a group of the Royal Australian Chemical Institute) held their national biennial short course and conference in Rockhampton, Queensland from 7 to 10 May 2006 (see www.anisg.com.au) in the interesting venue of a local aborigi-nal cultural centre. The theme for the conference was 'NIR-A

Fruitful Science', in acknowledgement of the work done in Rockhampton on the application of NIR to fruit grading. There were 27 attendees at a 2 day chemometric short course presented by Dr Dave Hopkins, NIR consultant from Battle Creek, Michigan, USA. The conference proper had 86 participants, with speakers from within Australia and overseas (USA, NZ, Japan, etc.). Par-ticipants were from a range of backgrounds (academic, research, industry). International speakers included: Dr Dave Hopkins, NIR Consultant, USA; Dr Sam Colman, USDA, Flor-ida, USA; Dr Sumio Kawano and Dr Sirinnapa Saranwong, National Food Research Institute of Japan; Dr Steve Holroyd from Fonterra Dairy Company of New Zealand. Topics included the use of NIR spectroscopy for various application areas (e.g. agricultural pro-duce, ruminant nutrition, even measurement of attributes of kangaroo faecal matter!, mineral iden-tification), chemometrics and instrumentation. The conference award went to Dr Heather Smith for an application involving sensory evaluation of food (e.g. barramundi fish fillets). Attendees were drawn from the agricultural (soil, fruit, wine, grain, dairy, beef, sheep and wildlife), minerals, and pharmaceutical sectors. Speakers also gave at-tention to the issues of resolution (scanning vs FTNIR), minimisation of temperature effects, recycling of calibration databases, and adaptive wavelet modelling methods for variable elimination. In conjunction with the conference an inaugural competition in chemometric analysis called the ‘Kaji’ (an aboriginal word meaning to seek a solution), along the lines of the IDR conference in Chambersberg, USA and hopefully will be held at future ANISG conferences. The inaugural winner was Dr Ian Wesley of the Bread Research Institute, Australia. The un-known data set used in this exercise is on the ANISG website. Once again, this conference was a useful exercise in networking, providing support to users of this technology from diverse fields. —————————————— The authors may be reached by Email at: [email protected] [email protected]

Members of the ANSIG Planning Committee: Peter Flynn, Tony Blakeney and Graeme Batten

1982—McClure pro-poses FT analysis of

NIR data @ IDRC

1984—NIR Task Group Established in

ASTM

1985—IUPAC defines NIR region to be 780-

2500nm

NIR TIME 22 LINE

NIR Spectroscopy: Doing What No Other Can Governing Board / Committees

Governing Board

Executive Committee

Carl Anderson, President [email protected]

Katherine Bakeev, President Elect [email protected]

Bruce Campbell, Immediate Past President [email protected]

Howard Mark, Secretary [email protected]

Susan Foulk, Treasurer & WebSite Administrator

[email protected] Fred McClure, NewsLetter Editor

[email protected] Gary Ritchie, Chairman IDRC2006

[email protected]

Members at Large

David Hopkins [email protected]

Emil Ciurczak [email protected]

Gray Ritchie [email protected]

Committees

Awards Dave Hopkins, Chr.

[email protected]

Bibliography Fred McClure, Chr.

[email protected] Gary Ritchie, Hong Yang and David Semmes

Conference

Lois Weyer, Chr. [email protected]

Sandra Kays, Phil Williams, Emil Ciurczak, Roumiana Tsenkova and Qian Wang

Constitution and Bylaws

Bruce Campbell, Chr. Pro Tem [email protected]

Woody Barton, Don Dahm, Susan Foulk and Howard Mark

Inter-Society Program Development Woody Barton, Chr

[email protected]. Yuki Ozaki, Richard Streamer, Qian Wang

Celio Pasquini, Howard Mark and Christian Paul

Membership Fred McClure, Chr.

[email protected] Susan Foulk, Howard Mark and Brian Osborne

The Council for Near Infrared Spec-

troscopy is a

Technical Affiliate of the

Society of Applied Spectroscopy

1985—Ian Cowe was first to apply PCR to

NIR data

1986—Tomas Hirschfeld

Passes Away

1986—CNIRS founded by

Ed Stark

NIR TIME 23 LINE

NIR Technology at Your Finger Tips Membership Form

CNIRS Membership

$20/Year Membership Form

Membership Renewal Form Name: _________________________________ Company: ______________________________ Address 1:______________________________ Address 2:______________________________ City: ____________ State/Province: ________ Zip/Post Code: _________________________ Phone: ________________________________ Email Address: _________________________

Credit Card Information:

Card Type: ___ VISA, ____ MasterCard ___ Discover ____ AmExp

Card Num _____________________________ CVV2 code: ____________ Expiration Date (Mo/Day/Year): __________ Name on Card: ________________________ Billing Zip/Post Code ____________________

——————————————— Email above information to: [email protected] Or Post to: S. Foulk, CNIRS Treasurer 128 N. Deer Run Drive Lincoln University, PA 19352

Note: For Wire Transfers

Add $10 to Cover Handling

1985—Hirschfeld ex-plained the saline/water calibration

1986—Norris receives AACC approval for NIR wheat-hardness test

1989—Barton et al granted AOAC ap-

proval for ADF method

Thinking About Membership in the

CNIRS?

There are Advantages! Several advantages accrue as a result of your being a member of the Council for Near-Infrared Spectroscopy (CNIRS). These include: 1. Online access to The NIR SPECTRUM: The first issue of The NIR SPECTRUM was produced in the first quarter, 2003. Starting with the first is-sue in 2005, this newsletter became a members only medium—only members receive the pass-words. 2. Technical/Social Interaction: The CNIRS is the parent organization of the International Dif-fues Reflectance Conference (IDRC). The IDRC is where NIR people meet, greet and share treats, both technically and socially. 3. Discounts: Members who have paid dues for the two year period before the IDRC (which is always held in even number years) receive a $50 discount on their IDRC registration. 4. Discounts: Members in good standing receive a 15% discount on the CNIRS Bibliograpy, a bibli-ography that contains more than 30,000 fully documented NIR citations. 5. Peer Exposure. Council meetings and the IDRC are excellent venues for discussing your work. The NIR SPECTRUM is place to pre-publish your ideas; it is the place to get feedback without facing full peer-review. 6. Involvement: You have the opportunity to support the CNIRS and its goals by taking part in the leadership. You are encouraged to offer sug-gestion and recommendations any time. 7. Awards. The CNIRS currently sponsors three awards: (1) Honorary Membership, (2) Travel Scholarships/Fellowships to attend the IDRC and (3) The Gerald S. Birth Award for the most out-stand NIR publication in the diffuse reflectance field, including chemometrics.

NIR TIME 24 LINE

Editors

Fred McClure, Editor-in-Chief

[email protected] NC State University

USA Kerry Walsh, Editor

[email protected] Central Queensland University

Australia Yuki Ozaki, Editor [email protected]

Kwansai Gakuin University, Japan Asia

Lu Wanzhen, Editor [email protected]

Research Institute of Petroleum Processing P. R. China

Marena Manley, Editor [email protected]

Stellenbosch University South Africa

Celio Pasquini, Editor [email protected]

State University of Campinas, Brazil South America

Associate Editors

Darrell Donahue [email protected]

University of Maine USA

Roberto Giangiacomo [email protected]

Istituto Sperimentale Lattiero Caseario Italy

John Guthrie [email protected]

Centre for Food Technology Australia

Beverly Jacobson [email protected] American Crystal Sugar Co.

USA Trudy Ricker

[email protected] Avian Technologies, Inc.

USA Gary Ritchie

[email protected] US Pharmacopoeia

USA David Semmes [email protected]

Forest Labs USA

Lois Weyer [email protected] ATK Elkton, LLC

USA Qian Wang

[email protected] Bruker Optics

USA

Editorial Advisors

Woody Barton [email protected]

USDA/ARS USA

Bruce Campbell [email protected]

Avian, Inc. USA

Emil Ciurczak [email protected] NIR Consultant

USA Jim Drennen [email protected]

Duquesne University USA

Bill Fateley [email protected]

Kansas State University USA

Deborah Habernicht [email protected]

Montana State University USA

Susan Foulk [email protected]

Guided Wave, Inc. USA

Rob Lodder [email protected]

University of Kentucky USA

NIR Spectroscopy: Doing What No Other Can Editorial Board

1990—NIR news was

founded

1993—Journal of Near Infrared

founded

1995—Patent Office authorizes wavelength

patents

NIR TIME 25 LINE

2006—Ozaki receives Unity Scientific spon-

sored award

2006—IDRC is twenty five years old

2006—CNIRS is Twenty Years

Old

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