Rohaeti 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 137 (2015) 12441249
Contents lists available at ScienceDirect
Spectrochimica Acta Part A: Molecular and

Biomolecular Spectroscopy
journal homepage: www.elsevier.com/locate/saa
Fourier transform infrared spectroscopy combined with chemometrics

for discrimination of Curcuma longa, Curcuma xanthorrhiza and Zingiber
cassumunar
Eti Rohaeti a, Mohamad Ra a,b,, Utami Dyah Syatri c, Rudi Heryanto a,b
a
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Jalan Agatis Kampus IPB Dramaga, Bogor 16680, Indonesia
Biopharmaca Research Center Research and Community Empowerment Institute, Bogor Agricultural University, Jalan Taman Kencana No. 3 Kampus IPB Taman Kencana,
Bogor 16128, Indonesia
c
Department of Statistics, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga, Bogor 16680, Indonesia
b
h i g h l i g h t s
g r a p h i c a l a b s t r a c t
Discrimination of C. longa, C.
xanthorrhiza and Z. cassumunar by

FTIR.
Principal component analysis and
canonical variate analysis are used for
discrimination.
Canonical variate analysis gave
clearer discrimination between the
three species.
a r t i c l e
i n f o
Article history:
Received 22 March 2014
Received in revised form 14 July 2014
Accepted 31 August 2014
Keywords:
C. longa
C. xanthorrhiza
Z. cassumunar
FTIR
Chemometrics
Discrimination
a b s t r a c t
Turmeric (Curcuma longa), java turmeric (Curcuma xanthorrhiza) and cassumunar ginger (Zingiber
cassumunar) are widely used in traditional Indonesian medicines (jamu). They have similar color for their
rhizome and possess some similar uses, so it is possible to substitute one for the other. The identication
and discrimination of these closely-related plants is a crucial task to ensure the quality of the raw materials. Therefore, an analytical method which is rapid, simple and accurate for discriminating these species
using Fourier transform infrared spectroscopy (FTIR) combined with some chemometrics methods was
developed. FTIR spectra were acquired in the mid-IR region (4000400 cm 1). Standard normal variate,
rst and second order derivative spectra were compared for the spectral data. Principal component
analysis (PCA) and canonical variate analysis (CVA) were used for the classication of the three species.
Samples could be discriminated by visual analysis of the FTIR spectra by using their marker bands.
Discrimination of the three species was also possible through the combination of the pre-processed FTIR
spectra with PCA and CVA, in which CVA gave clearer discrimination. Subsequently, the developed
method could be used for the identication and discrimination of the three closely-related plant species.
2014 Elsevier B.V. All rights reserved.
Corresponding author at: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Jalan Agatis Kampus IPB Dramaga, Bogor
16680, Indonesia. Tel./fax: +62 251 8624567.
E-mail address: mra@ipb.ac.id (M. Ra).
http://dx.doi.org/10.1016/j.saa.2014.08.139
1386-1425/ 2014 Elsevier B.V. All rights reserved.
E. Rohaeti et al. / Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 137 (2015) 12441249
Introduction
Turmeric (Curcuma longa), java turmeric (Curcuma xanthorrhiza)
and cassumunar ginger (Zingiber cassumunar) cultivated mostly in
the Java Island are widely used in traditional Indonesian medicines
(jamu). C. longa and C. xanthorrhiza are usually aromatic and carminative, and are used to treat stomachic, hepatitis, jaundice, diabetes,
atherosclerosis and bacterial infections [1], while Z. cassumunar is
usually used to treat various diseases such as asthma, carminative,
colic, diarrhea, stomachic, muscle and joint pain [2,3].
The color of their rhizome is yellow to orange for C. longa and
C. xanthorrhiza, and pale yellow to yellow for Z. cassumunar. These
three plants are belongs to the Zingiberaceae family and therefore,
they may have some similar chemical components. Phenolic compounds (diarylheptanoid, diarylpentanoid, phenylpropene derivative)
and terpenoids (monoterpenoid, sesquiterpenoid, diterpenoid, and
triterpenoid) have been identied in C. longa and some of them also
present in C. xanthorrhiza. Diarylheptanoids/curcuminoids (curcumin,
demethoxycurcumin, bisdemethoxycurcumin, etc.) and sesquiterpenoids (curcumene, turmerone, zingiberene, etc.) were found as a
major group of compounds in C. longa and C. xanthorrhiza [4,5].
While in Z. cassumunar, phenylbutanoids ((E)-1(3,4-dimethylphenyl) butadiene), diarylheptanoids (curcumin), monoterpenoids
(sabinene) and sesquiterpenoids (zingiberene) were identied [2].
Curcuminoids are responsible for the color of the three plants used
in this study.
Due to the similarity of the color of their rhizomes which possess some similar uses, substitution for each other could be possible, especially if in the powdered form and if the price of
C. xanthorrhiza is much higher than C. longa or Z. cassumunar. If
the substitution occured, it could be a serious problem because
of inconsistency in their biological properties. In this case, the
identication and discrimination of these closely-related plants
are crucial in order to ensure the quality, safety and efcacy of
the raw materials before they are converted to nal products.
Therefore, a rapid, simple and accurate analytical method is essentially required for the discrimination of these species.
Several analytical techniques such as spectroscopy (UVVis,
FTIR, NMR, and MS) and chromatography (TLC, HPLC, and GC) have
been used in the development of method for identication and discrimination of medicinal plants. Among these techniques, Fourier
transform infrared (FTIR) spectroscopy may be an attractive option
because it can meet the criteria of efcient analysis, i.e. easy to use,
fast, and inexpensive [6]. Although medicinal plants will contain a
large variety of chemical components, their FTIR spectra sometimes are found to differ even in the same species [7]. FTIR has
been widely used and is a well-established tool for quality control
in various industries, including herbal industry [8].
FTIR spectra contain complex data information describing the
overall chemical signal in a sample. Changes in the position and
intensity of bands in the FTIR spectra would be associated with
the changes in the chemical composition of a sample. Therefore,
FTIR spectra could be used to discriminate closely-related species,
although the composition of a chemical compound is certainly not
known [8]. Obvious advantages of FTIR application to discriminate
different medicinal plants are not only effective and specic, but
also rapid and non-separative. Discrimination by visual inspection
in the FTIR spectra is not easy because the FTIR spectra pattern is
very complex, and to address this concern, the aid from chemometrics methods is needed [9]. The advantage of using chemometrics
for the interpretation of FTIR is the ability to link the spectral pattern
with hidden information contained in a sample [10]. FTIR spectral
analysis alone or in combination with chemometrics methods has
been extensively used for species identication and discrimination
of some closely-related species [1122]. Because of the advantages
1245
of FTIR spectroscopy, we used this techniques in combination

with chemometrics methods for the rst time to develop a qualitative method for discrimination of C. Longa, C. xanthorrhiza and
Z. Cassumunar. This combined method was successfully applied for
the identication and discrimination of the three species.
Material and methods

Chemicals
Potassium bromide (KBr) for spectroscopy was purchased from
SigmaAldrich (St Louis, USA). Analytical-grade ethanol for solvent
extraction was obtained from Merck (Darmstadt, Germany).
Sample preparation
Ninety-nine samples consisting of 35 samples of C. longa, 35
samples of C. xanthorrhiza and 29 samples of Z. cassumunar were
collected during 20082010 from 11 regencies (25 samples from
each regency) in Java Island, Indonesia: Bogor, Sukabumi, Sumedang, Purworejo, Wonogiri, Karanganyar, Semarang, Kulonprogo,
Pacitan, Ponorogo, and Kediri (Table 1). Voucher specimens were
deposited at Biopharmaca Research Center, Bogor Agricultural University, Indonesia. All samples were sieved, dried, and pulverized
prior to use. There are several methods to obtained IR spectra for
the purpose of identication and discrimination as described by
Zou et al. [10]. In this experiment, the samples were extracted with
a solvent and after evaporating the solvent, the extracts were
blended with KBr. This method will provide better resolution in
the identication and discrimination of closely related plants
[10]. Ethanol was used to extract the samples and after the extraction process, the ethanol was evaporated by rotary evaporator.
These ethanol extracts were then used for FTIR measurement.
FTIR spectroscopy measurement
FTIR spectra were obtained using a Bruker Tensor 37 FTIR spectrophotometer equipped with deuterated triglycine-sulphate
(DTGS) as detector and controlled by OPUS 4.2 software (Bruker,
Germany). About 5 mg of ethanol extract of each sample was
mixed with 95 mg of KBr and then pressed to form a tablet. The
sample tablet was placed in the sample compartment and FTIR
spectra were recorded in the region of 4000400 cm 1 with
32 scans/min and resolution of 4 cm 1.
FTIR spectral data pre-treatment
Spectral data pre-treatment is an important step before subjecting the FTIR spectra data for multivariate analysis. It is necessary to
perform this step in order to minimize the effect of light scattering,
baseline variation, systematic noise, etc. [12] in all FTIR spectra of
the samples. In this study, data from three different pre-treatment
methods, namely standard normal variate (SNV), and rst and second order derivative spectra, were compared.
Chemometrics analysis
Principal component analysis (PCA) and canonical variate analysis (CVA) were used to build a model for discrimination of
C. longa, C. xanthorrhiza and Z. cassumunar and these analyses were
performed in XLSTAT software version 2012.2.02 (Addinsoft, New
York, USA).
1246
Table 1
Sources of samples.
Table 1 (continued)
Species
Species
Sample
code
Sources (subdistrict, regency, province)
C. longa
CL-1
CL-2
CL-3
CL-4
CL-5
CL-6
CL-7
CL-8
CL-9
CL-10
CL-11
CL-12
CL-13
CL-14
CL-15
CL-16
CL-17
CL-18
CL-19
CL-20
CL-21
CL-22
CL-23
CL-24
CL-25
CL-26
CL-27
CL-28
CL-29
Wonogiri, Wonogiri, Central Java

Ngadirejo, Wonogiri, Central Java
Tembalang, Semarang, Central Java
Tawangmangu, Karanganyar, Central Java
Tegalombo, Pacitan, East Java
Semen, Kediri, East Java
Slahung, Ponorogo, East Java
Ngrayun, Ponorogo, East Java
Tanjungkerta, Sumedang, West Java
Rancakalong, Sumedang, West Java
Cikembar, Sukabumi, West Java
Gunung Putri, Bogor, West Java
Cibungbulang, Bogor, West Java
Dramaga, Bogor, West Java
Purworejo, Purworejo, Central Java
Kalibawang, Kulonprogo, Special Region of
Yogyakarta
Wates, Kulonprogo, Special Region of
Yogyakarta
Pengasih, Kulonprogo, Special Region of
Yogyakarta
Bandar, Pacitan, East Java
Ponorogo, Ponorogo, East Java
CL-30
CL-31
CL-32
CL-33
CL-34
CL-35
C. xanthorrhiza
CX-1
CX-2
CX-3
CX-4
CX-5
CX-6
CX-7
CX-8
CX-9
CX-10
CX-11
CX-12
CX-13
CX-14
CX-15
CX-16
CX-17
CX-18
CX-19
CX-20
CX-21
CX-22
CX-23
CX-24
CX-25
CX-26
CX-27
CX-28
CX-29
CX-30
CX-31

Karangpandan, Karanganyar, Central Java
Ngrayun, Ponorogo, East Java
Gunung Guruh, Sukabumi, West Java
Ciampea, Bogor, West Java
Pituruh, Purworejo, Central Java
Yogyakarta
Yogyakarta
Yogyakarta
Yogyakarta
Z. cassumunar
Sample
code
Sources (subdistrict, regency, province)
CX-32
CX-33
CX-34
CX-35

ZC-1
ZC-2
ZC-3
ZC-4
ZC-5
ZC-6
ZC-7
ZC-8
ZC-9
ZC-10
ZC-11
ZC-12
ZC-13
ZC-14
ZC-15
ZC-16
ZC-17
ZC-18
ZC-19
ZC-20
ZC-21
ZC-22
ZC-23
ZC-24
ZC-25
ZC-26

Rajapolah, Tasikmalaya, West Java
Cibadak, Sukabumi, West Java
Gunung Guruh, Sukabumi, West Java
Ciampea, Bogor, West Java
Yogyakarta
Yogyakarta
Yogyakarta
ZC-27
ZC-28
ZC-29
Result and discussions

Discrimination by FTIR spectral analysis
Medicinal plants are complex mixture of chemicals, so their FTIR
spectra will show overlapping of some characteristic absorption
bands of the functional groups in the sample [11]. The FTIR spectra
of C. longa, C. xanthorrhiza and Z. cassumunar are shown in Fig. 1. Under
the same experimental conditions, the FTIR spectra of each species
from different locations showed high similarities. As can be seen in
Fig. 1, the characteristic peaks in the FTIR spectra of the three samples
appeared at 3400 cm 1 corresponds to OAH absorption, at
28003000 cm 1 to methyl (ACH3) and methylene (ACH2) symmetric and asymmetric stretching vibration, at 17401680 cm 1 are
attributed to C@O absorption, at 1510 cm 1 are assigned to aromatic skeletal stretching vibration, and at 1030 cm 1 are due to
CAOH stretching vibration. Comparison of the FTIR spectra of C. longa
and C. xanthorrhiza showed slight differences because they are from
the same genus that they may have similar chemical components.
However, when the FTIR spectra of C. longa and C. xanthorrhiza were
compared to the FTIR spectra of Z. cassumunar obvious differences
were observed.
FTIR spectra could be used for the purposes of identication and
discrimination of some closely-related medicinal plants. By comparing the FTIR spectra of the three species, it is recognized that there
are variations in their peak positions and intensities. Z. cassumunar
could be discriminated from C. longa and C. xanthorrhiza by using a
peak at 1737 cm 1 for the peak only appeared in Z. cassumunar samples. Two peaks at 833 cm 1 and 816 cm 1 were only found in C.
longa samples while the C. xanthorrhiza and Z. cassumunar samples
1247
Fig. 1. Representative FTIR spectra of C. longa (A), C. xanthorrhiza (B), and Z. cassumunar (C).
Fig. 2. Representative second derivative FTIR spectra of C. longa (A), C. xanthorrhiza (B), and Z. cassumunar (C).
only showed one peak at 816 cm 1; by using this rationale, C. longa

could be discriminated from the other two species in this study.
Discrimination of C. xanthorrhiza from C. longa and Z. cassumunar
could be observed from the intensities of OH absorption near
3400 cm 1. The intensities of the FTIR spectra of this functional
group were found much greater in all C. xanthorrhiza samples than
C. longa and Z. cassumunar samples.
Enhancement of the spectral resolution and amplication of
small differences in the ordinary spectra could be obtained using
second derivative spectra. With second derivative spectra, some
overlapping bands could also be resolved. Fig. 2 shows the
second derivative FTIR spectra of the samples in the region
1800400 cm 1 and it is seen that there are some differences in
the spectra features. As illustrated in Fig. 2, it was clearly observed
that typical positive and negative peaks at 1590 and 1579 cm 1,
respectively, only appeared in C. longa sample. Discrimination of C.
xanthorrhiza from the other samples could be obtained by using negative peaks at 989 cm 1 that were only observed in C. xanthorrhiza.
Negative peak near 1738 cm 1 could be used for the identication
of Z. cassumunar because in this sample, the peak of Z. cassumunar
gave higher intensities compared to those of C. longa and
C. xanthorrhiza. Beside the negative peak, discrimination of
Z. cassumunar from the other two plants could be obtained by using
two positive peaks at 1452 and 1430 cm

cassumunar sample.
that were only found in Z.
Combination of FTIR spectra and chemometrics method for

discrimination of C. longa, C. xanthorrhiza and Z. cassumunar
To conrm the results obtained from the visual inspection of
the FTIR spectra for the discrimination of C. longa, C. xanthorrhiza
and Z. cassumunar, a combination of FTIR spectra and chemometrics methods was used. Chemometrics is widely used to analyze
a huge amount of data such as in FTIR spectra with an aim to
resume information contained in the data matrix by reducing
dimensions of the data, and nding the similarities or dissimilarities between observations and variables. In this study, some techniques in chemometrics, such as PCA and CVA, are used.
Pre-treatment of FTIR spectra is a standard procedure before
using the spectra in chemometrics analysis. SNV and rst and second order derivative spectra were applied and compared. SNV
works by calculating the standard deviation of all data points in
a given FTIR spectra and then the entire FTIR spectra is normalized
by this value, thus giving the FTIR spectra a unit standard deviation. SNV removes slope variation and also the scatter effects
[23,24]. The rst and second order derivative spectra are usually
1248
Table 2
Eigenvalues and cumulative percentage of total variance for each PCs.
Principal component
Eigenvalue
Cumulative percentage of total variance
1
2
3
4
5
6
7
8
9
10
165.536
46.443
41.023
14.145
3.911
3.262
1.760
1.066
0.470
0.415
59.309
75.949
90.647
95.714
97.116
98.285
98.915
99.297
99.465
99.614
used to eliminate the baseline drifts and for the enhancement of

the small spectral features [12]. In this work, pre-treatment of
the FTIR spectra using SNV gave the best result for optimum groups
separation for the three species. In this case, SNV was selected to
normalize the FTIR spectra before subjecting the spectra to PCA
and CVA.
Principal component analysis

PCA is a well-known unsupervised pattern recognition. The
main objective of the PCA is to reduce the data and extract the
information in order to nd a combination of variables or factors
for describing major trends in a data set. PCA will transform the
original variables into new uncorrelated variables called principal
components (PCs) that maximize the explained variance in the
data on each successive component under the constraint of being
orthogonal to the previous PCs [25].
In this study, PCA was employed to discriminate the samples
according to the species based on the FTIR spectra in the region
of 2000400 cm 1. This region was selected because it is complex
and full of information with many vibrations attributed to the
chemical components in all samples. The full 99 objects 831
variables data matrices were submitted to PCA. Table 2 provides
the information regarding the eigenvalues and cumulative percentage of total variance from the 10 initial PCs. About 99.61% of
total variance were explained by this 10 initial PCs. Typically,
PCA plot for the rst two PCs is used and being the most useful
in the analysis because both PCs contain the most variations in
the data. The closer the PCs values, the greater the similarities
among the samples. From the PCA plot, therefore, it could be
obtained pattern of a sample, groupings, similarities and differences [16].
Fig. 3. PCA plot of samples: C. longa ( ), C. xanthorrhiza ( ), and Z. cassumunar (
).
Fig. 4. CVA plot of samples: C. longa ( ), C. xanthorrhiza ( ), and Z. cassumunar (
).
Fig. 3 showed the score plot derived from PCA using the rst two
PCs which accounted for 76% of the total variance (PC1 = 59.3% and
PC2 = 16.7%). As can be seen in Fig. 3, the tested samples were clustered into three different groups. Most of the Z. cassumunar samples
were separated from the C. longa and C. xanthorrhiza samples. Only
three Z. cassumunar samples (ZC-3, ZC-10 and ZC-29) were detected
in the C. xanthorrhiza cluster. Although C. longa and C. xanthorrhiza
could be discriminated, the distance between them was so close.
This situation occurred due to the fact that the chemical prole of
the two plants was nearly similar as can be seen in their FTIR spectra
(Fig. 1). In general, PCA could discriminate the three species.
Canonical variate analysis

CVA is one of the supervised pattern recognition and widely
used for multiple groups discrimination. The goal in CVA is to nd
linear combination of variables that exhibit maximum amonggroups variations to within-groups variations. Canonical variates
(CVs) are the name for these linear combination [26]. In this work,
CVA was used to discriminate the three herbs more clearly. CVA
will work effectively when the number of samples is more than
the number of variables. First, PCA was employed in the FTIR spectra data of samples to get PCs before building a predictive model
using CVA. The criterion proposed by Kaiser was used to determine
the number of PCs to be retained and used them in the CVA model.
This criterion will retain PCs with eigenvalues greater than 1
because these PCs explain as much variance as are observed in
the variables [27].
The CVA predictive model was built based on eight initial PCs
(eigenvalues greater than 1) as input variables with the cumulative
percentage of total variance greater than 99%. Separate covariance
matrices were used in this classication because there are differences in the within-class covariance matrices from the Box test.
From the result of CVA, the total variance from the two CVs was
100% (CV1 = 86.7% and CV2 = 13.3%). This means that it is clearly
showed that 100% of the original groups were correctly classied
into its own group (Fig. 4), indicating that the CVs obtained could
clearly discriminate the three species.
Leave-one-out cross-validation (LOOCV) method was used for
evaluation of the predictive ability of this model. LOOCV works
by a single training set, one of sample is removed at a time and
the rest of the samples are used to build a model. Then the
removed sample is treated as an unknown and its class membership is predicted [28]. As a result from the LOOCV, about 98% of
all samples used in this study were correctly classied and only
1 sample (CL-4 and CL-7) was misclassied. This result indicates
that the model gives satisfactory prediction of the samples tested.
Conclusions
Discrimination of C. longa, C. xanthorrhiza and Z. cassumunar
was achieved by FTIR spectral analysis in combination with PCA
and CVA. Through visual analysis of the ordinary and second order
derivative FTIR spectra, the three species could be identied and
discriminated by using their marker peaks. PCA and CVA could also
discriminate the three closely-related species, in which CVA gave
clearer classication based on the species. Therefore, the developed method could be applied as an effective and nondestructive
method for identication and discrimination of C. longa, C. xanthorrhiza and Z. cassumunar.
Acknowledgment
The authors gratefully acknowledged the nancial support of
this research by the Fundamental Research Grant (No 45/13.24.4/
SPK/B6-PD/2009) from The Directorate of Higher Education,
Ministry of Education and Culture, Republic of Indonesia.
Appendix A. Supplementary material
Supplementary data associated with this article can be found, in
the online version, at http://dx.doi.org/10.1016/j.saa.2014.08.139.
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Rohaeti 2015

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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 137 (2015) 12441249

Contents lists available at ScienceDirect

Spectrochimica Acta Part A: Molecular and

Fourier transform infrared spectroscopy combined with chemometrics

xanthorrhiza and Z. cassumunar by

of FTIR spectroscopy, we used this techniques in combination

Material and methods

Sources (subdistrict, regency, province)

Wonogiri, Wonogiri, Central Java

Wonogiri, Wonogiri, Central Java

Sources (subdistrict, regency, province)

Bandar, Pacitan, East Java

Wonogiri, Wonogiri, Central Java

Result and discussions

only showed one peak at 816 cm 1; by using this rationale, C. longa

two positive peaks at 1452 and 1430 cm

that were only found in Z.

Combination of FTIR spectra and chemometrics method for

Cumulative percentage of total variance

used to eliminate the baseline drifts and for the enhancement of

Principal component analysis

Fig. 3. PCA plot of samples: C. longa ( ), C. xanthorrhiza ( ), and Z. cassumunar (

Fig. 4. CVA plot of samples: C. longa ( ), C. xanthorrhiza ( ), and Z. cassumunar (

Canonical variate analysis

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