Trends in Food Science & Technology 18 (2007) 72e83
Review
Theory and
application of near
infrared reflectance
spectroscopy in
determination of
food quality
Haiyan Cen and Yong He*
College of Biosystems Engineering
and Food Science, Kaixuan Road 258,
Zhejiang University, Hangzhou 310029, China
(Tel./fax: D86 571 86971143;
e-mail: yhe@zju.edu.cn)
Near infrared reflectance spectroscopy (NIRS) is a non-
destructive and rapid technique applied increasingly for
food quality evaluation in recent years. It provides us more
information to research the quality of food products. This re-
view intends to give an overview of the type of information
that can be obtained based on some developed theory and
food research of NIRS. It includes the principle of NIRS tech-
nique, the specific techniques with chemometrics for data
pre-processing methods, qualitative and quantitative analysis
and model transfer, and the wide applications of NIRS in
food science. In addition, the promise of NIRS technique
for food quality evaluation is demonstrated, and some prob-
lems which need to be solved or investigated further are
also discussed.
Introduction
In the food industry, food safety and quality are still per-
formed as an important issue all over the world, which are
directly related to peoples health and social progress. Con-
sumers are gradually looking for quality seals and trust
* Corresponding author.
0924-2244/$ - see front matter 2006 Elsevier Ltd. All rights reserved.
doi:10.1016/j.tifs.2006.09.003
marks on food products, and expect manufacturers and re-
tailers to provide products of high quality. All of these fac-
tors have underlined the need for reliable techniques to
evaluate the food quality. Considering the demands in prac-
tice, it is more necessary to develop a fast and efficient
method such as NIRS technology to accomplish the food
quality detection.
Since the early 20th century, NIRS has evolved to be ap-
plied in some fields through the development of instruments
and methods. However, due to the lack of techniques and
knowledge for spectral analysis, most researches had to
stop or were limited to the laboratory condition. While,
the NIRS technique has become a practical tool and been
widely used from the contribution of Norris on the evalua-
tion of food quality until 1960s of the last century. The par-
ticular application to the study of food quality has been
previously reviewed. It is not only large information that
NIRS could provide, but also the versatility of the instru-
ment that makes it an important potential tool for food
analysis.
Recently, with the development of computer science and
chemometrics, the available applications of NIRS technique
become more popular and attract more attention from food
researchers. The component with 0.1% concentration could
be detected and evaluated by NIRS. In the beverage industry,
some researchers focused on the adulteration of beverages
using NIRS technique (Paradkar, Sivakesava, & Irudayaraj,
2002; Pontes et al., 2006). The evaluation of milk and dairy
product quality was also significant and interested by food re-
searchers, and many reports about the NIRS applications in
this field were presented frequently in recent years (Laporte
& Paquin, 1999; Rodriguez-Otero, Hermida, & Cepeda,
1995). In addition, NIRS technique offers many possibilities
for other food studies such as identification and constituent
analysis of fruit, wine, meat, oil and corn. Differentiation
of wines on the basis of vintage year enabled correct classifi-
cation levels of up to 100% (Cozzolino, Smyth, & Gishen,
2003). Determination of free fatty acids and moisture in
fish oils was studied with the results of low SEP and high cor-
relation coefficient (r) (Cozzolinoa, Murraya, Chreeb, &
Scaifec, 2005). NIRS was also used in the discrimination
and quantification of adulterated olive oils and obtained ex-
cellent results (Kasemsumran, Kang, Christy, & Ozaki,
2005). Cineole content in eucalyptus oils was evaluated by
NIRS as an alternative method (Wilson, Watt, & Moffat,
2001).
 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83
The non-destructive spectroscopic techniques for the
measurement of food quality had been reviewed by Scotter
(1997), while there are little reports aimed at the detailed
NIRS technique despite of many researches. This paper
will mainly summarize the recent advances in the applica-
tions of NIRS technique for food quality evaluation. The
whole measurement processing generally consists of the
following several steps: (1) spectral data acquisitions; (2)
data pre-processing to eliminate noises and baseline shift
from the instrument and background; (3) to build calibra-
tion models using a set of samples with known analyzed
concentration obtained by suitable reference methods; and
(4) to validate the models using another set of samples
without the calibration set. The aim of this paper is to re-
view the theory and the possible applications of NIRS tech-
nique in food quality evaluation, and discuss the advantages
and disadvantages for remaining challenges. Meanwhile,
some form of chemometrics analysis for data pre-process-
ing and calibration modeling resulting in powerful analyti-
cal techniques, which have been successfully used in food
quality assessment and food composition analysis, was
also discussed in NIRS studies. Although this paper focuses
on food quality evaluation, the NIRS techniques including
multivariate calibration methods discussed are of relevance
to the wider research topic of other fields.
NIR spectrometer
Theory and features of NIR spectra
NIR spectroscopy utilizes the spectral range from 780 to
2500 nm (12,500e4,000 cm1) and provides much more
complex structural information related to the vibration be-
havior of combinations of bonds. The record of NIR region
of the electromagnetic spectrum involves the response of
the molecular bonds OeH, CeH, CeO and NeH. These
bonds are subject to vibrational energy changes when irra-
diated by NIR frequencies, and two vibration patterns exist
Fig. 1. The distribution of overtone and overtone combination of main organic bonds in electromagnetic wave. : absorption position of bonds,
C: tone combination, 2C: overtone combination, ArCH: bond CH on the aromatic groups, 2, 3, 4, 5: first, second, third and fourth
overtone.
73
in these bonds including stretch vibration and bent vibra-
tion. The energy absorption of organic molecules in NIR
region occurs when molecules vibrate or is translated into
an absorption spectrum within the NIR spectrometer.
Fig. 1 shows the distribution of overtone and overtone com-
bination of organic bonds in electromagnetic wave
region. The NIR region is divided into short-wave NIR
(SW-NIR) and common NIR at 1300 nm. The SW-NIR
region is considered as the absorption band of high overtones,
while the latter belongs to first or second overtone. The
absorption intensity will decrease when the overtone in-
creases. Thus, SW-NIR is usually applied in the transmission
analysis with long path length, and common NIR is used in
diffuse reflection analysis.
These hydrogen bonds have special characteristics of ab-
sorption frequencies with small influences from internal
and external conditions and more spectral stabilities in
NIR region than middle infrared reflectance (MIR) region.
Therefore, it is promising to build a characteristic spectrum
that behaves as a fingerprint of the sample. These special
bonds also play an important part in the field of food chem-
ical analysis, and could extract information to analyze the
chemical structures. Milk and dairy products are always in-
terested by many food researchers, and the related reports
showed the extensive application of NIR technique. Slobo-
dan and Yukihiro (2001) inferred that the band at 880 nm
come from the third overtone of a CeH stretching vibration
of fat in the milk, and the band at 890 and 840 nm that was
supposed to come from fatewater interaction were demon-
strated as useful for the fat calibration. Sorensen and Jepsen
(1998) assessed the sensory properties of cheese by near-
infrared spectroscopy, and found that the plots of loadings
showed dominant bands in the OeH region at 1400 and
1900 nm in the difference spectra. The white wine had ab-
sorption bands at 1450 nm related to the OeH second over-
tone of water and ethanol, at 1690 nm related with either
CeH3 stretch first overtone or compounds containing OeH
74 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83
CH3
HO CH3
H CH3 H CH3
CH3
H3C O
CH3
CH3
Fig. 2. Chemical structure of the a-tocopherol.
aromatic groups (Cozzolino et al., 2003; Osbrone, Fearn, &
Hindle, 1993). Absorption bands at 1450, 1790, and
2266 nm were also reported to be associated with sucrose,
fructose, and glucose in fruit juices (Lanza & Li, 1984), re-
spectively. a-tocopherol (Fig. 2) is the most active form of
vitamin E and an important natural antioxidant of lipids
present in vegetable oils. The bonds of its chemical struc-
ture are well associated with some bands in the NIR region
(Table 1) (Szlyk et al., 2005). It is suggested that particular
chemical constituents, such as ethanol, water, sugars
(glucose and fructose), organic acids (citric, lactic, tartaric
and malic acids), phenolic compounds and oxidation in
food products, either in combination or alone, contribute
to the strongest influences that evaluate the food quality
and analysis.
System considerations
System design issues were first considered to develop
a system capable of reaching required performance specifi-
cations and meet strict food industry requirements. A NIR
spectrometer instrument mainly consists of light source,
beam splitter system, sample detector, optical detector,
and data processing analyzed system (Fig. 3). A high effi-
cient and stable instrument should select proper parts to re-
alize its function.
Tungsten halogen lamps, which are cheap and could of-
fer high intensity in the near infrared where the spectral
output is continuous, are used in many NIR spectrometer
systems. However, one of the disadvantages is that white
light sources often generate large amounts of heat, and
the limitation of operational lifetime makes the replacing
Table 1. Absorption bands for a-tocopherol in the range 8400e
4100 cmL1 (Szlyk, Szydlwska-Czerniak, & Kowalczyk-Marzec,
2005)
Observed Assignments
bands, cmL1
8391 eCH3 second overtone, symmetric stretching
7126 eCH2 2  CH stretching CH bending
6162 CH aromatic first overtone
5886 eCH3 first overtone, asymmetric stretching
5742 eCH2 first overtone, asymmetric stretching
5142 Combination OH stretching OH bending
4703 Aromatic CH stretching ring C C stretching
4426 eCH3 combination, CeH stretching and CeH
bending
4230 eOH bending second overtone
4120 Combination CeH stretching CeC stretching
Fig. 3. The sketch map of NIR spectrometer. 1dlight source, 2dbeam
splitter system, 3dreflector, 4dsample chamber/detector inlet valve,
5ddiffuse reflection detector, 6dtransmission detector, 7dcontrol and
data processing analyzed system, 8dprinter.
of lamps, which may influence the variation of the light
position and angle of incident light. Additionally, the spec-
tral content of the output can drift with the time, and the
radiant energy is not equal in different wavelengths.
Thus, the former often required a dual spectrometer setup
to compensate for lamp fluctuations in spectral measure-
ments for quantitative analysis of food contents, and the
latter need to be added a light filter between light source
and beam splitter system. Besides, laser emission diode
(LED) is also eventually used in the NIR field. The non-
linear from other radiant light source could be decreased
due to the adjustment of light intensity to be consistent at
different wavelengths. While because of high price of
LED, it is not very popular to be applied in NIR
spectrometer.
Beam splitter system plays an important part in NIR
spectrometer, which is used to translate multi-color light
into single-color light, such as light filter, interferometer,
and gratings.
The sample detector or chamber in NIR spectrometer
has great difference with the different samples or detective
pattern. Liquid samples, such as fruit juice often adopt glass
or quartz chamber with different sizes, while solid samples
use diffuse reflection carrier accessories. In the real-time
analysis of fruit quality, the fibre optic cable is used to fix
on the position (Mcglone, Jordan, & Martinsen, 2002)
(Fig. 4).
A computer has software for data acquisition, analysis
control communication and numerical analysis within the
spectrometer system. Parameters of the NIR spectrometer
are considered to obtain the optimal performance for the
instrument. The selection of wavelength regions, solution,
scan speed, number, mode and sampling interval would
influence the precision and repetition of the experiment.
Chemometrics application in food analysis
Chemometrics is the science of relating measurements
made on a chemical system or process to the state of the
 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83
Fig. 4. The Vis/NIR measurement system (Mcglone et al., 2002). The
detector of NIR spectrometer is composed of photosensitive compo-
nents, and translates the optical signals from detected samples into
electrical signals. The output was digital by A/D transition. The de-
tector has two detective pattern including single channel and multi-
channel (CCD detector and photodiode array detector).
system via application of mathematical or statistical
methods. Its research spans a wide area of different
methods which can be applied in chemistry. There are tech-
niques for collecting good data (optimization of experimen-
tal parameters, design of experiments, calibration, signal
processing) and for getting information from these data
(statistics, pattern recognition, modeling, structure-property
relationship estimations). As a multivariate data analysis
technique, it has been widely applied in the NIRS field.
Due to a large hidden information in spectral data, at pres-
ent, particular attention has been paid to the data mining of
numerous spectral data with chemometrics, which extends
and improves the potential application of NIRS technique
in food industry. Chemometrics in NIRS analysis includes
three facets as follows: (1) spectral data pre-processing;
(2) building calibration models for quantitative and qualita-
tive analysis; and (3) model transfer.
Spectral data pre-processing and application
The data acquired from NIR spectrometer contain back-
ground information and noises besides sample information.
In order to obtain reliable, accurate and stable calibration
models, it is very necessary to pre-process spectral data be-
fore modeling. At present, there are many pre-processing
methods, such as data enhancement, smoothing, derivative,
standard normal variate transformation (SNV), multiplica-
tive scatter correction (MSC), Fourier transform (FT) and
some new methods including wavelet transforms (WT), or-
thogonal signal correction (OSC) and net analyte signal
(NAS) (Candolfi, Maesschalck, Jouan-Rimbaud, Hailey,
75
& Massart, 1999; Helland, Nas, & Isaksson, 1995; Luy-
paert, Heuerding, Heyden, & Massart, 2004). Some of these
methods are detailed with their application in food spectral
analysis.
Smoothing that includes moving smoothing and Savitzkye
Golay smoothing is one of the methods often used to
eliminate noises (Gorry, 1990; Savitzky & Golay, 1964). It
is very crucial to choose the proper smoothing window width.
Smoothing is also absolutely necessary in order to optimize
the signal-to-noise rate (Perkin, Tenge, & Honigs, 1988).
Generally, it is combined with other pre-processing methods
to accomplish the de-noising (Pontes et al., 2006; Wang,
Lee, Wang, & He, 2006).
Another pre-processing method including the first and
second derivative is used to remove background and in-
crease spectral resolution. There are two algorithms to der-
ivate, direct differentiation and SavitzkyeGolay. The
drawback of direct differentiation is that it would bring
noises. Thus, it is necessary to smooth the data beforehand.
The algorithm used most often for differentiation is the
SavitzkyeGolay, where the data within a moving window
are fitted by a polynomial of a given degree to generate
a differential of a chosen degree. In this application, it is
very important to select the proper differentiation width
of the moving window in the function. In general, the width
should not exceed one point five times as the half width of
absorbance peak in the spectra. Fig. 5 (a) and (b) shows the
original and processed spectra by SavizkyeGolay first de-
rivative. It was found that the peaks and volleys not very
obvious in original spectra become clear. Kramer et al.
used first derivative pre-processing method to analyze cel-
lulose spectra (Kramer & Ebel, 2000). Chen et al. also stud-
ied the tea spectra with the same technique (Chen, Zhao, &
Fang, 2006). In food analysis, many calibration models of
NIR spectra from derivative were often built and gave
good prediction results (Fertig, Podczeck, Jee, & Smith, 2003;
Lammertyn, Nicolai, Ooms, de Smedt, & de Baerdemaeker,
1998; Ortiz-Somovilla, Espana-Espana, Gaitan-Jurado, Perez-
Aparicio-Perez, & Pedro-Sanz, 2007; Sirisomboon, Tanaka,
Jujita, & Kojima, 2007; Wang et al., 2006).
SNV removes the multiplicative interferences of scatter,
particle size, and the change of light distance as well as
MSC (Barnes, Dhanoa, & Lister, 1989; Isaksson & Naes,
1988). It corrects both multiplicative and additive scatter
effects. To remove slope variations on individual spectrum
basis, each object is transformed independently using the
following equation:
v
uX
u m
u xi;k  xi 2
u
t k1
xi;SNV xi;k  xi = 1
m  1
where xi;SNV is the transformed element, xi;k is the original
element, xi is the mean of spectrum i, k 1; 2; .; m, m is
the number of variables in the spectra, and i 1; 2; .; n,
76 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83

(a) (b)
0.04
1.8

Absorbance (log[1/R])

Absorbance (log[1/R])
0.03
1.6
0.02
1.4
0.01
1.2
0.00
1.0 -0.01
0.8 -0.02
0.6 -0.03
400 500 600 700 800 900 1000 400 500 600 700 800 900 1000
Wavelength (nm) Wavelength (nm)

(c)
3.0
2.5
Absorbance (log[1/R])

2.0
1.5
1.0
0.5
0.0
-0.5
-1.0
-1.5

400 500 600 700 800 900 1000

Wavelength (nm)

Fig. 5. Absorbance spectra for orange juice obtained from (a) raw data and, (b) S.G. first derivative data, (c) SNV data.

and n is the number of validation set. Fig. 5(c) is the spectra modeling, and removes only the irrelevant variation that
from SNV data, and it is obvious that the baseline shift was creates problems for the regression model. Many re-
eliminated. searchers have reported that OSC is a better pre-processing
Wavelet transforms (WT) is a very popular kind of oper- method when compared with others (Luypaert et al., 2004;
ation today due to its application in chemometrics and sig- Pizarro, Esteban-Diez, Nistal, & Gonzalez-Saiz, 2004;
nal processing. The large data from the spectra containing Roggo, Duponchel, Ruckebusch, & Huvenne, 2003).
many hidden information need a reliable method to process Since Lorber (1986) proposed the concept of net analyte
and extract the characteristics of the spectra. The first and signal (NAS) for describing the part of a spectrum that the
important feature of WT is related to the fast computation model relates to the predicted quantity, the NAS technique
of compression of data sets. The process could be described has raised more attention in chemometrics. Spectral pre-
as follows. First, the raw signals are decomposed into a se- processing is one of the important applications in NIRS
ries of different frequency signal blocks, and the wavelet analysis. It is similar to OSC that the algorithm is ortho-
coefficients can be obtained; second, the small wavelet gonal to concentration matrix with spectral matrix. In addi-
coefficients presenting noise and background signals are tion, NAS is also applied in other multivariate calibrations,
removed. These are the two crucial steps in data com- such as sensitivity, selectivity, signal-to-noise ratio and
pression of WT (Yoon, Lee, & Han, 2002). Fu, Yan, limit of detection for the spectral figures (Bras, Bernardino,
Chen, and Li (2005) used WT to improve sugar prediction Lopes, & Menezes, 2005; Lorber, Faber, & Kowalski,
precision of near infrared spectra from vinegar. Cocchi 1997).
et al. (2005) studied the classification of bread wheat flours
in different quality categories by WT on NIR spectra. Calibration models for quantitative and qualitative
Orthogonal signal correlation (OSC) introduced by analysis
Wold, Antti, Lindgren, and Ohman (1998) is a relatively It is very important to build a reliable calibration model
new pre-processing technique used for correction of instru- for quantitative or qualitative analysis in food analysis,
mental drift, bias and scatter in NIR spectra. The common which involves the prediction of discrimination and prop-
pre-processing techniques are only used to process X-matrix erty for unknown samples. Recently, many calibration
of spectral data not related to the Y-matrix vector that models combined with chemometrics are developed to
represents the concentration information of samples. OSC extend the NIRS applications.
operates by removing variation in the spectra that is A wide variety of approaches have been taken toward
orthogonal to the property of interest in order to avoid this task in the food quality evaluation. Step multiple linear
the removal of useful information that is important for regression (SMLR), principal component regression (PCR),
 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83 77

partial least squares (PLS), and artificial neural network
(ANN) are the main methods of quantitative analysis in
the literature (Aske, Kallevik, & Sjoblom, 2001; Blanco,
Coello, Iturriaga, Maspoch, & Pages, 1999; Geesink
et al., 2003; Gomez, He, & Pereira, 2006; Ni, Zhang, &
Kokot, 2005). In NIRS measurement, samples would not
be pre-processed, but influenced by many external factors
leading to reduce the precision if the data obtained from
the single wavelength. Thus, NIRS data is often acquired
at multi-wavelengths, and then analyzed by multivariate
calibration methods to accomplish quantitative analysis.
In 1968, Ben-Gera and Norris (1968) built the calibration
model for the determination of moisture and fat in meat
based on three wavelength data and multivariate calibra-
tion, and some background interface was eliminated.
With the development of computer science since 1980s, va-
rieties of calibration methods referred above become more
and more popular, and the potential applications in food
analysis also attracted many attentions. SMLR, PCR and
PLS are very suitable for linear analysis, while ANN has
advantages for non-linear models. Zhang et al. used the
PCR model for prediction of total antioxidant capacity in
green tea using NIRS, and the root mean square error of
prediction (RMSEP) is 1.81, comparable to the reference
method (Zhang, Luypaert, Pierna, Xu, & Massart, 2004).
In the study of selected quality attributes of beefs with
NIRS by Byrne, Downey, Troy, and Buckley (1998), corre-
lation coefficients of 0.82 and 0.73 were obtained for the
prediction using PCR models. Pedro and Ferreira (2005)
chose PLS calibration technique for determination of solids
and carotenoids in tomato products, and low RMSEP and
high correlation coefficients were obtained. In order to
get optimal prediction models, Rodriguez-Nogales (2006)
compared PLS, PCR and MLR for the quantification of
milk mixtures. Sometimes, statistical tests were developed
to make a choice to select chemometrics methods, shown
in Tables 2 and 3 (Roggo et al., 2003). For some non-linear
data, ANN is often better than some linear approaches.
The networks are straightforward mathematical
descriptions of what is currently known about the physical
structure and mechanism of biological learning and knowl-
edge (Richards, Patterson, & Van-Ispelen, 1998). Inon, Gar-
rigues, and de la Guardia (2006) employed two calibration
methods for the determination of important quality param-
eters of beers, such as original and real extract and alcohol
content, and found that in all cases ANN performs better
than PLS due to the existence of some non-linearity in
the data. Blanco and Pages (2002) studied finishing oils
of quantitative analysis with ANN obtained results in lower
calibration errors and prediction errors. The better advan-
tages of anti-jamming, anti-noise and robust non-linear
transfer ability in ANN show more and more widely poten-
tial application in food analysis.
In chemometrics methods, qualitative analysis is also an
important issue in NIRS analysis, especially for food sci-
ence (Bucci, Magri, Magri, Marini, & Marini, 2002; He
& Li, 2006), which could be attributed to the problem of
pattern recognition. It refers to techniques in which a prior
knowledge about the category individual of samples is used
for classification. The classification model is developed on
a training set of samples with known categories. The model
performance is evaluated by the use of a validation set by
unknown samples. Pattern recognition methods are numer-
ous, such as linear discriminant analysis (LDA) (Coomans,
Broeckaert, Jonckheer, & Massart, 1983), principal compo-
nent analysis (PCA) (Geladi & Kowalski, 1986), K-nearest
neighbors (KNN) (Cover & Hart, 1967; Derde, Buydens,
Guns, Massart, & Hopke, 1987), cluster analysis (CA)
(Lee, Herrman, Lingenfelser, & Jackson, 2005), discrimi-
nant partial least squares (DPLS) (Indahl, Sahni, Kirkhus,
& Naes, 1999), soft independent modeling of class analogy
(SIMCA) (Pontes et al., 2005), artificial neural network
(ANN) (Mariey, Signolle, Amiel, & Travert, 2001) and sup-
port vector machine (SVM) (Chen et al., 2006). PCA can
be used to reduce the dimensionality of the data. It is to
find linear combinations of the initial variables that contrib-
ute more to make the samples different from each other.
The combination of NIRS and PCA was used to

Table 2. Bias of the 54 different models (Roggo et al., 2003)

None D1 D2 SNV SNV SNV SNVD SNVD SNVD

DD1 DD2 DD1 DD2
(A)
MPLS 0.014 0.003 0.005 0.014 0.001 0.000 0.013 0.008 0.000
PLS 0.003 0.002 0.002 0.013 0.000 0.002 0.002 0.001 0.002
PCR 0.008 0.025 0.008 0.004 0.007 0.021 0.029 0.006 0.021
(B)
MPLS 0.013 0.001 0.005 0.007 0.002 0.011 0.004 0.004 0.010
PLS 0.020 0.010 0.004 0.011 0.003 0.002 0.023 0.003 0.002
PCR 0.076 0.055 0.008 0.057 0.055 0.006 0.050 0.058 0.006
The bias of models (g of sucrose per 100 g of fresh beet) developed with different regression methods and different spectral pretreatments. (A)
spectral range [400 nm; 2498 nm] (B) spectral range [1100 nm; 2498 nm].
Abbreviations: Spectra pretreatmentsdD1, first derivative; D2, second derivative; SNV, Standard Normal Variate; SNVD, Standard Normal Variate
and Detrending; Regression methodsdMPLS, Modified Partial Least Squares; PLS, Partial Least Squares; PCR, Principal Component Regression.
78 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83

Table 3. SEP(C) of the 54 different models (Roggo et al., 2003)

None D1 D2 SNV SNV SNV SNVD SNVD SNVD

DD1 DD2 DD1 DD2
(A)
MPLS 0.123 0.100 0.097 0.118 0.094 0.096 0.130 0.097 0.096
PLS 0.154 0.135 0.125 0.100 0.154 0.156 0.198 0.155 0.155
PCR 0.213 0.203 0.154 0.347 0.275 0.322 0.346 0.272 0.322
(B)
MPLS 0.123 0.105 0.103 0.120 0.102 0.101 0.123 0.102 0.101
PLS 0.147 0.142 0.162 0.137 0.142 0.157 0.149 0.142 0.157
PCR 0.154 0.175 0.166 0.163 0.184 0.163 0.156 0.181 0.163
SEP(C) (g of sucrose per 100 g of fresh beet) of models developed with different regression methods and different spectral pretreatment. (A)
spectral range [400 nm; 2498 nm] (B) spectral range [1100 nm; 2498 nm]. (Abbreviations: see legend of Table 2).

characterize and classify wines, fruits, cheese and other
food (Cozzolino et al., 2003; He, Li, & Shao, 2006; Kim,
Mowat, Poole, & Kasabov, 2000; Karoui, Mouazen,
Ramon, Schoonheydt, & Baerdemaceker, 2006; Laasonen
et al., 2002). LDA is a linear and parametric method with
discriminating characteristics, which focuses on finding op-
timal boundaries among classes. Lizuka and Aishima
(1999) gave an application of LDA in the differentiation
of soy sauce with mid and NIR spectra. LDA succeeded
in classifying most of samples using 4e6 wavelengths.
Wu et al. (1996) found that LDA was more recommended
for practical use when compared to other discriminant anal-
ysis methods. KNN is a non-parametric method, and the
unknown sample of validation set is classified according
to the majority of its KNN in the training set (Coomans
& Massart, 1982). DPLS is a PLS algorithm based on
discriminant analysis, and the binary code instead of Y-
variable (concentration value). For two class discriminations,
algorithm PLS1 is applied, or PLS2 is used for analysis
of more classes (Yan, Zhao, Han, & Yang, 2005). ANN is
a non-linear method which imitates human intelligence.
Generally, the whole wavelength is usually used in NIR
analysis, thus, ANN is more common when combined
with some data compression approaches, which could re-
duce the training time and improve the speed and stability
of ANN model. He, Feng, Deng, and Li (2006) used PCA
and ANN to discriminant yogurt varieties with spectros-
copy technique. Blanco and Pages (2002) gave the results
of classification of finishing oils with ANN and SIMCA.
ANN led to better results than SIMCA although ANN
needed many samples to get a good model. Hahn, Lopez,
and Hernandez (2004) proposed a discrimination method
of Rhizopus stolonifer spores on red tomatoes based on
ANN. Spore-free and infected tomatoes were classified
with an accuracy of 81% and 75%, and 96% of the infected
tomatoes were properly detected. SIMCA classifies sam-
ples based on PCA models, and is sensitive to the quality
of the data used to generate the principal component
models. This approach enforces the composition of the
classes to be the same as the one initially chosen on the
basis of the global model, and computes the distance of
each observation from the model with respect to the explan-
atory variable. Pontes et al. (2006) used this method to clas-
sify the distilled alcoholic beverages and verified the
adulteration by near infrared spectrometry. The correct pre-
diction reached 100% at 95% of confidence level. As a new
pattern recognition method, SVM were also widely used. It
is incomparable to others in chemometrics, which could
avoid over-fitting problem (Kim, Pang, Je, Kim, & Bang,
2003). The study from Zhao, Chen, Huang, and Fang
(2006) showed that NIRS combined with SVM could be
efficiently utilized for rapid and simple identification of
the tea categories.
Transfer of multivariate calibration models
Multivariate calibration models play a key role in the an-
alytical measurement. The reliability of measurement from
NIRS method depends on the calibration model which will
cause problems when using different instruments. The ap-
plication will be promising if the same spectral data set
could be used in different environments or instruments.
The calibration model built by NIRS can be used to analyze
a large amount of samples on-line. Thus, sharing model
library and realizing the transfer of multivariate calibration
models can help to improve the NIRS technology.
Several transfer methods for calibration models have
been proposed and discussed in literatures (Bouveresse &
Massart, 1996; Dean & Isaksson, 1993; de Noord, 1994).
The report (Feudale et al., 2002) has focused on the over-
view of different methods used for calibration transfer
and the assessment of their validity and applicability.
Model transfer in NIRS analysis could be split into stan-
dardization methods and non-standardization methods.
Standardization methods include spectral mapping, univar-
iate standardization, direct standardization (DS), and piece-
wise direct standardization (PDS). Wang, Veltkamp, and
Kowalski (1991) and Wang, Lysaght, and Kowalski
(1992) compared these methods, and found that PDS had
the best transfer ability. Also, a few attempts have been
made to use artificial neural network (ANN) for
 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83
standardization (Despagne, Walczak, & Massart, 1998; Du-
ponchel, Ruckebusch, Huvenne, & Legrand, 1999; Gooda-
cre et al., 1997). Other approaches to calibration transfer
methods develop based on positive matrix factorization
(PMF) (Xie & Hopke, 1999) and maximum likelihood prin-
cipal component analysis (MLPCA) (Andrews & Wentzell,
1997). When transfer standards are not available, pre-
processing methods must be used in non-standardization
methods. Derivatives, MSC and OSC referred above are
all employed. Sjoblom, Svensson, Josefson, Kullberg, and
Wold (1998) presented the evaluation of OSC applied to
calibration transfer of near infrared spectra to investigate
if the OSC transform makes the spectra less dependent of
instrument variation. Although there are many methods
for calibration transfer, the precision of transferred models
cannot reach the level of original models.
Evaluation of NIRS application in food analysis
As one of the various technologies for the evaluation of
food quality, NIRS technique has its advantage in food
analysis. It takes much time. The spectral measurement
for one sample could be finished in 1 min (1 sec for the in-
strument with multi-channels). Numerous samples could be
analyzed by one spectral measurement and built calibration
models, which provide much convenience for the multi-
indexes analysis in food science. Compared with traditional
methods, NIRS is less expensive because of no demand of
other materials such as chemical reagents except the
electrical consumption. Due to the strong ability of penetra-
tion and scatter efficiency from NIRS, samples could be
tested directly with selected proper sample chamber no
matter what the physical status of samples is. Besides, it
is possible to realize the on-line measurement for food in-
dustry with the utilization of light fibre. It has been reported
in quality assurance of foodstuff production using NIR on-
line analysis (Hoyer, 1997). NIRS is non-destructive and
chemical-free method which is easily used in continuous
food quality evaluation.
However, some disadvantages of NIRS also limit the ap-
plication and research in food science. The calibration
model is generally built according to the standard or re-
ferred method and obtains the concentration variable at cer-
tain region. Hence, this indirect analysis of NIRS results in
an accumulated error occurrence. The sensitivity of NIRS
technique decreases dramatically when the concentration
is below 0.1%. It takes a long time and needs knowledge
for chemometrics to build calibration models. Additionally,
each model is usually used in the limitation of time and
spatial variation although some approaches for model
transfer has been proposed. Thus, without further extended
researches, these problems would always hinder the poten-
tial application in food science.
NIRS technique is not only applied in the common index
measurement for food quality, but also used in the monitor
of constituent variation in the food process and research on
79
dynamics behaviors. One application is to evaluate the
chemical variation in milling noodles. In the cheese pro-
duction, NIRS is used to optimize sampling time and study
the chemical and physical dynamics variation of cheese
from different sources. The freshness and maturity of
food are also assessed with NIRS based on the change of
color to assure the food safety. It has been evaluated for
non-destructive estimation of the internal attributes, soluble
solids contents, dry matter content, acidity, and other phys-
ical properties of fruits. In beverage industry, food additives
and adulteration problems have been studied by using NIRS
technique. Table 4 shows the NIRS application in food
industry recently.
Conclusions
The versatility of NIR spectroscopy in food science
has been demonstrated in this review. Due to its certain
features, NIR spectroscopy has been mostly applied to
the basic knowledge of food products and components.
It is a non-destructive and rapid technique in the assess-
ment of food quality with the advantage of being easy to
use in combination with chemometrics analysis for qual-
itative and quantitative analysis. NIRS reveals informa-
tion related to the vibrational behavior of molecular
bonds and therefore can give details of the varieties of
molecules present in the food. However, it must be stated
that, despite many and ongoing researches in the field of
food science and technology, some problems should be
solved.
The majority and difficulty in NIRS technique is to build
a reliable and stable calibration model. Numerous devel-
oped and developing chemometrics methods have provided
good opportunities to build robust models. What we need to
do is to select a proper approach to apply in mining useful
information from a great deal of spectral data. Thus, a lot of
work is focused on the study of chemometrics. It is also
continuing to develop new ways of accepted chemometrics
techniques for NIRS analysis. Such as the transfer of
calibration models, it is especially important to do on-line
analysis for food industry.
Although NIRS technique has low measuring cost, the
price of NIRS instrument is also high so that it is not
very appreciable to the practical application as well as in
the research field if considering the economics. Food
researchers and analysts are looking for the sensitive wave-
length in NIR region representing the characteristics of
food products, which are good to develop some simple
and low-cost instruments. If it succeeds, the applications
of NIRS will become more widely used and popular in
many food industries.
The combination of several instruments also receives
much research attention. NIRS technique could be com-
bined with chromatographic techniques to identify some
unknown molecule present in a food sample. This issue is
not reviewed in this paper, but it is a very significant per-
spective for the use of NIRS in food science. The outlook
80 H. Cen, Y. He / Trends in Food Science & Technology 18 (2007) 72e83

Table 4. Summary of NIRS applications for food quality evaluation

Category Products Applications References

Corn bean seed Rice Starch, protein, water, ash, amino acid and flavor Lu, Chen, Yakashi, Motonobu, and Li (2006)
Wheat Starch, protein, water, ash, softness Cocchi et al. (2006)
and hardness, variety discrimination, amino
acid, rust, amylase, adapt of broad process
Barley Protein, water, extraction, nitrogen, Munck, Moller, Lacobsen, and Sondergaard (2004)
amino acid, ferment
Sunflower Grease, water, fiber Fassio and Cozzolino (2004)
seed
Soybean Protein, water, fat, 7S, 11S Chen, Huang, and Jackson (2005)
Rapeseed Grease, chlorophyll Xiccato, et al. (1999)
Pea Starch, protein Chalucova, Krivoshiev, Mukarev, Kalinov, and
Scotter (2000)
Capsicum mold contamination Kim, Park, Chun, and Lee (2003)
Tea Protein, water, total nitrogen, caffeine, theanine, Zhang et al. (2004)
dissociative amino acid
Black tea Quality Hall, Robertson, and Scotter (1988)
Dairy products Cheese Water, fat, protein, lactose, ash, solid content, pH, Sorensen and Jepsen (1998)
protein-tyrosine
Milk Water, fat, protein, lactose, TMS Slobodan and Yukihiro (2001)
Whey Water, fat, protein, lactose Norgaard, Hahn, Knudsen, Farhat, and Engelsen
(2005)
Milk Water, fat, protein Maraboli, Cattaneo, and Giangiacomo (2002)
powder
Aquatic and stock Fish Water state in fish Mathias, Williams, and Sobering (1987)
products Meat Water, fat, protein, salt, heat, pH, Geesink et al. (2003)
soybean powder, adoption
Beverage Wine Alcohol, sugar, lixiviation, titration acidity Cozzolino et al. (2003)
Beer Alcohol Inon et al. (2006)
Fruit juice Glucose, fructose, sucrose Contal, Leon, and Downey (2002)
Tea Caffeine, theanine, total amino acid Zhang et al. (2004)
Fruits and vegetables Sugarcane Water, sugar (Brix), sucrose, reducing sugar Galvao, Formaggio, and Tisot (2005)
Peach Sugar (Brix) Carlomagno, Capozzo, Attolico, and Distante
(2004)
Pear Sugar (Brix) Sirisomboon et al. (2007)
Apple Sugar (Brix), acidity, hardness, watercore Lammertyn et al. (1998)
Tomato Sugar (Brix), titration acidity Pedro and Ferreira (2005)
Processed food Bread Protein, water, fat Xie, Dowell, and Sun (2004)
Malt Fiber, gelatinization degree Garden and Freeman (1998)
Cocoa Protein, fat, starch Whitacre et al. (2003)
Chocolate Sucrose Copikova, Novotna, Smidova, Synytsya, and
Cerna (2003)
Sauce Salt, nitrogen, alcohol, lactic acid, Lizuka and Aishima (1999)
glucose, transglutamic acid

for food quality evaluation indicates that NIRS technique 20040335034), and Science and Technology Department
offers the great potential for the development of food indus- of Zhejiang Province (Project No. 2005C21094,
try. The future research should be explored to improve and 2005C12029).
extend the area of application.

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