Anal Bioanal Chem (2005) 381: 1241–1247
DOI 10.1007/s00216-004-3018-y
O R I GI N A L P A P E R
M. Baranska Æ H. Schulz Æ H. Krüger Æ R. Quilitzsch
Chemotaxonomy of aromatic plants of the genus Origanum
via vibrational spectroscopy
Received: 16 July 2004 / Revised: 9 December 2004 / Accepted: 9 December 2004 / Published online: 15 February 2005

Springer-Verlag 2005
Abstract Fourier transformed-Raman (FT-Raman) and
attenuated total reflection-infrared (ATR-IR) spectra of
essential oils obtained from marjoram and oregano
plants by hydrodistillation are presented. It is shown
that the main components of the essential oils can be
ascertained through both of these complementary tech-
niques, using spectral information from the pure terpe-
noids. Spectroscopic analysis is based on the
characteristic key bands of the individual volatile sub-
stances and therefore, in principle, these techniques al-
low us to discriminate between different essential oil
profiles from individual oil plants of the same species
(chemotypes). The combination of vibrational spec-
troscopy and hierarchical cluster analysis provides a
fast, easy and reliable method for chemotaxonomy
characterisation. The spectroscopic data presented here
correlate very well with those found by gas chromatog-
raphy (GC) analysis.
Keywords Essential oil Æ Marjoram Æ Oregano Æ NIR-
FT-Raman Æ ATR-IR Æ Hierarchical cluster analysis
Introduction
Sweet marjoram (Origanum majorana L., syn. Majorana
hortensis Moench), is an Old World perennial aromatic
herb cultivated for use as flavouring in foods. The leaves
and stems yield an essential oil which, in the past, had
several applications in folk medicine, but has been used
more recently to perfume cosmetics products. The clo-
M. Baranska Æ H. Schulz (&) Æ H. Krüger Æ R. Quilitzsch
Federal Centre for Breeding Research on Cultivated Plants (BAZ),
Institute of Plant Analysis, Neuer Weg 22-23,
06484 Quedlinburg, Germany
E-mail: H.Schulz@bafz.de
M. Baranska
Faculty of Chemistry, Jagiellonian University,
Ingardena 3, 30-060 Krakow, Poland
sely-related herb oregano—called wild marjoram
(Origanum vulgare L.)—has similar uses, and is sold as
oregano spice, although other species of the same genus
may also be offered under the same name in the market.
Its flavour is similar to that of marjoram but slightly less
sweet. Both plants marjoram and oregano belong to the
family Labiatae and the genus Origanum. However,
these names are frequently misread and as a conse-
quence their generic names Majorana and Origanum are
often interchanged [1].
Both herbs contain essential oil, located in glandular
trichomes, which consists of various volatile terpenoids,
alcohols, esters and aromatic substances. The term
‘‘essential oil’’ relates to the method of preparation,
namely the distillation of plant material at atmospheric
pressure. However, changes in the composition of the oil
may be observed during the distillation process as a re-
sult of elevated temperature and the hydrolysis reaction
in the acidic solution [1–3]. It is well known that the
main components of marjoram oil, cis-sabinene hydrate
acetate and cis-sabinene hydrate, which are responsible
for its sweet-fruity flavour [4], can partly rearrange to
form terpinen-4-ol as well as a-terpinene and c-terpinene
[1–3]. The flavour of oregano oil is generally strongly
phenolic due to the presence of thymol and carvacrol as
the main components in the essential oil [4]. However,
there are different chemotypes among the same subspe-
cies, which differ in the chemical compositions of their
essential oils, and this may cause additional problems
when classifying the plants. Two chemotypes for mar-
joram essential oil—the cis-sabinene hydrate/terpinen-4-
ol type and the carvacrol/thymol type—have been
reported [5–8]. However, only the first type is derived
from the ‘‘sabinyl’’ biosynthetic pathway responsible for
marjoram quality, while the latter is related to the ‘‘cy-
myl’’ pathway typical of oregano [9]. Likewise, various
chemotypes have been reported for oregano oil, such
as thymol, caryophyllene, sabinene, c-terpinene and
b-cubebene [10] as well as carvacrol [2, 4, 11]. Although
many different chemotypes are reported in the literature
for marjoram and oregano essential oils, there are still
1242
some discrepancies and some confusion between them
[3–16], which also occurs with commercial names of the
products. So, additional work is required to find a fast
and reliable method for classifying these oils.
Determining individual components of an essential
oil is usually achieved by performing gas chromatogra-
phy combined with flame ionization detection (GC-FID)
or mass spectroscopy (GC-MS). Alternatively, some
spectroscopic methods (NIR, IR and Raman) have been
successfully applied to identify the main components of
the oil and to distinguish different species/chemotypes of
various spice plants [17]. Whereas NIRS data can only
be interpreted through the application of statistical
methods, IR and Raman spectra (in most cases) present
characteristic key bands of the individual volatile frac-
tion and therefore, in principle, allow us to discriminate
between different essential oil profiles from individual oil
plants of the same species (chemotypes) without needing
to apply any chemometric algorithms [18, 19].
In the present work, near-infrared Fourier trans-
formed-Raman (NIR-FT-Raman) and attenuated total
reflection-infrared (ATR-IR) spectroscopies are suc-
cessfully applied to perform quality control of marjoram
and oregano essential oils. These techniques are used
with the aim to distinguish between the main oil com-
ponents of different Majorana and Origanum chemo-
types. Additionally, hierarchical cluster analysis was
applied to establish a model for fast identification of
different chemotypes.
Experimental
Samples and reference analysis
The marjoram and oregano plants analysed were culti-
vated in the experimental garden of the Federal Centre
for Breeding Research on Cultivated Plants (BAZ) in
Quedlinburg (Germany).
Isolated essential oils named ‘‘marjoram oil’’ were
received from Reynaud & Fils (Hamburg, Germany)
(two samples), C. Melchers (Bremen, Germany) (two
samples) and Adrian (Marseille, France) (two samples).
Additional samples of isolated ‘‘oregano oil’’ were pro-
vided by Reynaud & Fils.
Pure standard substances (carvacrol, 1,8-cineole,
thymol, c-terpinene, terpinen-4-ol, trans-sabinene hy-
drate, a-terpinene, sabinene, p-cymene, linalyl acetate)
were purchased from Roth (Karlsruhe, Germany), Sig-
ma-Aldrich (Taufkirchen, Germany) and Dragoco
(Holzminden, Germany).
Isolation of the essential oils from marjoram and
oregano plants was performed using the classical meth-
od of hydrodistillation described in the European
Pharmacopoeia [20]. The oils received were analysed by
GC-FID using a Hewlett-Packard gas chromatograph
6890, fitted with an HP-5 column (50 m·0.32 mm i.d.;
film thickness 0.52 lm). Detector and injector tempera-
tures were set at 280 and 250 C, respectively. The fol-
lowing oven temperature programme was used: starting
at 60 C and then rising at 4 C/min to 220 C. The
carrier gas was nitrogen, with a constant flow rate of
1 mL/min (split 1:40).
Identification of the compounds detected was based
on their relative retention time in comparison to the pure
standard substances. The percentage composition was
computed from the GC peak areas according to the
100% method without using any correction factors.
Measurement procedures
Near-infrared Fourier transformed-Raman
The Raman spectra were recorded on a Bruker Spec-
trometer RFS 100 with a diode-pumped Nd:YAG laser,
emitting at 1064 nm, and a germanium detector cooled
with liquid nitrogen. The instrument was equipped with
an xy stage, a mirror objective and a prism slide for
redirection of the laser beam. Compared with the stan-
dard vertical sampling arrangement, the samples were
mounted horizontally; approx. 3–5 lL of the essential
oil sample were placed in the middle of the metal ring.
The spectra were accumulated from 128 scans measured
with a resolution of 4 cm 1 in the range of 1000–
4000 cm 1 with a laser power of 100 mW supplied by a
nonfocused laser beam.
Attenuated total reflection-infrared
The mid-infrared spectra were recorded in the range
between 650 and 4000 cm 1 on an EQUINOX 55
spectrometer (Bruker, Germany) in a 9-reflection con-
figuration using a diamond–ZnSe–ATR crystal.
Approximately 5–10 lL of the essential oil was placed
on the surface of the ATR crystal. The spectra were
accumulated from 30 scans with a spectral resolution of
4 cm 1.
Chemometric algorithms
Hierarchical cluster analysis was performed for NIR-
FT-Raman spectra obtained from marjoram and oreg-
ano essential oils by applying the OPUS programme
(Bruker, Germany). The spectra were not baseline-cor-
rected. The spectral distances were calculated using the
standard algorithm after applying vector normalisation.
Cluster analysis was performed for the wavenumbers
from 500 to 1750 cm 1.
Appropriate chemometric methods for calibrating the
main components of the marjoram/oregano oils were
developed with the commercial statistics programme
GRAMS (Galactic Ind., Salem, USA). A partial least
square (PLS) algorithm was used with an optimum
number of PLS factors. The calibration accuracy was
described by the multiple coefficient of determination
(R2) and the overall error between the modelled and

reference GC-FID values (standard error of cross-vali-
dation (SECV). All data in the calibration set were
preprocessed by multiplicative scatter correction (MSC)
and carefully checked to detect and eliminate outlier
samples.
Results and discussion
Hierarchical cluster analysis of essential
oil composition
In several studies it has been shown that, besides the GC
methods usually applied, the chemical compositions of
various essential oils can also be determined by vibra-
tional spectroscopic methods such as IR, NIR and Ra-
man spectroscopies [17–19]. Cluster analysis can be used
on the spectral data sets in order to highlight the specific
differences between the individual chemotypes. Fur-
thermore it was proved that in principle also quantita-
tive predictions of individual essential oil substances are
possible [3, 10, 18, 19, 21–24].
In this study, 30 samples of laboratory-distilled
essential oils as well as eight samples of commercial oils
of marjoram and oregano were measured by FT-Raman
and ATR-IR spectroscopy. As demonstrated in Fig. 1,
the cluster analysis performed on the FT-Raman spectra
of these oils shows remarkable variation, relating to the
different genetic backgrounds of the plants (chemo-
types). Furthermore, it was found that the GC compo-
sitions of the investigated oils correlate very well with
the spectral results. As can be seen in Fig. 1, the whole
spectral set splits into six clusters, which correspond to
the GC data for the main components of the oils: car-
vacrol (38–88%), 1,8-cineole (58–64%), thymol (60–
64%), c-terpinene (17–48%), terpinen-4-ol (10–24%)
and cis-sabinene hydrate (17–51%). Because three clus-
Fig. 1 Cluster analysis (Ward’s algorithm), based on the NIR-FT-
Raman spectra of marjoram and oregano essential oil samples
1243
ters (see Fig. 1, clusters 1–3) are close together in the
spectra, and their main components (terpinene, terpinen-
4-ol and cis-sabinene hydrate) belong to the ‘‘sabinyl’’
biosynthetic pathway, they can be classified as marjoram
essential oil. On the other hand, phenolic monoterpene
isomers such as thymol and carvacrol, arising from the
‘‘cymyl’’ pathway, are typical of oregano (clusters 4 and
6). Essential oil samples with high levels of 1,8-cineole
(cluster 5) can also be classified as oregano oil, despite
the fact that these oils are commercially traded as
‘‘marjoram oils’’.
Spectral features of the pure terpenoids
A more detailed spectral analysis of the oils investigated
here was then performed, based on their vibrational
spectra. First of all, FT-Raman and ATR-IR spectra of
terpenoid compounds (present in marjoram and oregano
essential oils in high amounts) were recorded as shown
in Figs. 2 and 3, respectively. All of them show some
characteristic key bands which can be used for differ-
entiating between carvacrol (a), 1,8-cineole (b), thymol
(c), c-terpinene (d), trans-sabinene hydrate (e), terpinen-
4-ol (f) and a-terpinene (g). Significant differences are
seen for isomeric compounds like thymol–carvacrol and
a-terpinene–c-terpinene in FT-Raman as well as in
ATR–IR spectra. In FT–Raman spectra, a ring vibra-
tion of thymol is seen at 740 cm 1, while for carvacrol
this signal appears at 760 cm 1 (Figs. 2a,c). In the
ATR–IR spectrum the most intense bands are seen at
804 (thymol) and 811 cm 1 (carvacrol) (Figs. 3a,c).
These bands can be attributed to out-of-plane CH
wagging vibrations, which are the most significant sig-
nals used to distinguish between different types of aro-
matic ring substitution [25]. These are usually weak in
Raman, but very intensive in IR spectroscopy. Similar
key bands are seen for the cyclohexadiene isomers;
Fig. 2 NIR-FT-Raman spectra of carvacrol (A), 1,8-cineole (B),
thymol (C), c-terpinene (D), trans-sabinene hydrate (E), terpinen-4-
ol (F) and a-terpinene (G) standards
1244

Fig. 3 ATR-IR spectra of carvacrol (A), 1,8-cineole (B), thymol Fig. 4 NIR-FT-Raman spectra obtained from marjoram and
(C), c-terpinene (D), trans-sabinene hydrate (E), terpinen-4-ol (F) oregano essential oils of different chemotypes (A, carvacrol type;
and a-terpinene (G) standards B, 1,8-cineole type; C, thymol type; D, c-terpinene type; E, cis-
sabinene hydrate type; F, terpinen-4-ol type)

characteristic C=C stretching vibrations appear at

1611 cm 1 in the FT-Raman spectrum for a-terpinene
and at 1701 cm 1 for c-terpinene, reflecting the differ-
ence between a conjugated and a nonconjugated system,
respectively (see Fig. 2d,g). In ATR-IR spectroscopy, c-
terpinene can be identified by CH and CH2 wagging
vibrations at 781 and 947 cm 1, whereas a-terpinene
gives only one intensive signal at 823 cm 1 (Fig. 3d,g).
The bicyclocamphane compound 1,8-cineole demon-
strates a strong ring vibration at 652 cm 1 in the Raman
spectrum and three signals at 984, 1079 and 1214 cm 1
in the ATR-IR spectrum (Figs. 2b, 3b). Terpinen-4-ol
can be identified by ring deformation at 730 cm 1 and
C=C stretching at 1679 cm 1 by FT-Raman spectros-
copy, and by CH and CH2 wagging vibrations at 887
and 924 cm 1 by ATR-IR spectroscopy (Figs. 2f, 3f).
The major component responsible for the characteristic
marjoram flavour, cis-sabinene hydrate, is unstable in
the isolated form. Aside from cis-sabinene hydrate,
trans-sabinene hydrate is also present in small amounts
in the essential oil. FT-Raman and ATR-IR spectra of
trans-sabinene hydrate are shown in Figs. 2e and 3e,
respectively. For all of the compounds presented here, it
is possible to choose indicator bands in the FT-Raman
as well as in the ATR-IR spectra that can be used for
identification, as shown in Table 1.
Identifying the main components of essential oils
spectrally
The essential oil samples corresponding to the different
marjoram and oregano chemotypes were measured by
FT-Raman and ATR-IR spectroscopy; the spectral data
are presented in Figs. 4 and 5, respectively. Based on GC
data, main components of these essential oils are listed in
Table 2. Comparison between the oils (Figs. 4, 5) and
standard substances (Figs. 2, 3) shows that different main
substances dominate the resulting vibrational spectra of
the individual essential oils. The spectra of the individual
oils show similar profiles to their main components, and
all key bands listed in Table 1 were found to be charac-
teristic of the individual chemotypes. If the main oil
component is present at a relatively high level (at least
50% of the oil), as can be seen for carvacrol, 1,8-cineole,
thymol, c-terpinene and cis-sabinene hydrate types, the
corresponding oil spectrum is dominated by its charac-
teristic key bands (see Figs. 4, 5). Those compounds that
occur only at low levels in the essential oils do not influ-
ence the FT-Raman or ATR-IR spectra significantly.
However, in the case of the terpinen-4-ol type of oil, both
vibrational spectra reflect the complex composition of the
essential oil. As can be seen in Fig. 4f, the intensive bands

Table 1 Assignments for the

most characteristic bands from Terpenes FT-Raman Assignment ATR-IR Assignment
some terpenes in FT-Raman (cm 1) (cm 1)
and ATR-IR spectra
Carvacrol 760 d (ring) 811 x (C-H)
1,8-Cineole 652 d (ring) 984 x (CH2)
Thymol 740 d (ring) 804 x (C-H)
c-Terpinene 756 d (ring) 781 x (C-H)
1701 m (nonconjugated C=C) 947 x (CH2)
cis-Sabinene hydrate 748a d (ring) 926 x (CH2)
a Terpinen-4-ol 730 d (ring) 887 x (C-H)
trans-sabinene hydrate : 755 1679 m (cyclohexene C=C) 924 x (CH2)
(FT-Raman) and 920 cm 1 a-Terpinene 1611 m (conjugated C=C) 823 x (C-H)
(ATR-IR)
 1245

set of Raman data consisted of spectra recorded between

Fig. 5 ATR-IR spectra obtained from marjoram and oregano
essential oils of different chemotypes (A, carvacrol type; B, 1,8-
cineole type; C, thymol type; D, c-terpinene type; E, cis-sabinene
hydrate type; F, terpinen-4-ol type)
in the FT-Raman spectrum can be attributed to: terpinen-
4-ol (730 and 1679 cm 1), cis-sabinene hydrate
(748 cm 1), c- terpinene (756 and 1701 cm 1), and a-ter-
pinene (1611 cm 1) components, present in the oil at
levels of 25, 14, 14 and 8%, respectively. These com-
ponents can be distinguished in the ATR-IR spectrum by
the following key bands: 887, 926, 781 and 823 cm 1,
respectively. This example demonstrates that vibrational
spectroscopy can be used not only to classify the chemo-
types of marjoram and oregano essential oils, but also to
identify their major oil constituents.
Determining the main components of essential oils
All 38 samples of marjoram/oregano essential oils were
used to develop a linear calibration model that could be
used to qualitatively predict the main components. The
100 and 4000 cm 1, but only wavenumbers from 200 to
2000 cm 1 were used for chemometric analysis; this
range contains the most characteristic modes of the
individual molecules (fingerprint range). The wave-
number range 650–1800 cm 1 was used for the ATR-IR
spectra due to spectrometer limitations. The number of
samples was sufficient to establish reliable PLS1 models
when the leave-out-one cross-validation algorithm was
applied. Data pre-treatment consisted of mean-centering
the spectra to eliminate common spectral information.
Several methods for preprocessing were tried success-
fully, but the best model was built when the MSC was
used. After removing outliers from the Raman and
ATR-IR sets, the model achieved very good values for
R2 and SECV for most of the main components of the
essential oils (see Table 3; Figs. 6, 7).
These results demonstrate that the isolated essential
oils from various marjoram and oregano oils demon-
strate high correlation between vibrational (FT-Raman
and ATR-IR) data and GC reference values for most of
the relevant components. Very good calibration results
could be obtained by applying the PLS1 algorithm:
standard errors of cross-validation that were of the same
order of magnitude as the standard error of the de-
scribed reference GC method.
Conclusions
In this paper, some applications of FT-Raman and
ATR-IR techniques for the evaluation of essential oils
from marjoram and oregano are described. In particu-
lar, the hierarchical cluster analysis method can be suc-
cessfully used for fast essential oil classification and to
select requested chemotypes. More detailed analysis of
the essential oil composition is based on the character-
istic key bands of the individual volatile substances
observed in their vibrational spectra.

Table 2 Main components of marjoram and oregano essential oil chemotypes, as measured by GC

Component Composition of the chemotypes (%)

Carvacrol 1,8-Cineole Thymol c-Terpinene cis-Sabinene hydrate Terpinen-4-ol

(6) (5) (4) (3) (1) (2)

Sabinene 2.26 1.07 7.23 7.08

a-Terpinene 1.51 1.22 4.19 2.45 8.20
p-Cymene 6.81 0.66 14.73 4.83 0.22 1.78
c-Terpinene 4.92 0.45 7.87 48.13 4.25 13.76
trans-Sabinene hydrate 0.47 2.20 4.91 3.28
cis-Sabinene hydrate 0.21 10.58 51.25 14.27
Terpinen-4-ol 1.08 0.94 0.43 3.74 9.24 24.92
Linalyl acetate 1.92 1.07 2.48
cis-Sabinene hydrate acetate 0.46
Thymol 64.31 0.75
Carvacrol 76.37 4.44 0.93
1,8-Cineole 64.11
Linalool 1.14 7.72

Chemotype numbers (according to the classification of clusters presented in Fig. 1) are given in parentheses
1246

Table 3 FT-Raman and ATR-

IR calibration statistics Component Range R2 SECV R2 SECV
achieved for marjoram and (%) (Raman) (Raman) (ATR-IR) (ATR-IR)
oregano essential oils
Carvacrol 0.00–88.79 1.00 2.75 1.00 1.16
Thymol 0.00–64.31 0.99 1.72 1.00 0.61
c-Terpinene 0.00–48.13 0.99 0.69 0.96 2.04
cis-Sabinene hydrate 0.00–51.25 1.00 0.92 0.88 4.57
trans-Sabinene hydrate 0.00–5.18 0.94 0.45 0.91 0.43
Terpinen-4-ol 0.32–24.92 0.98 1.19 0.86 1.89
a-Terpinene 0.00–8.2 0.99 0.24 0.93 0.37
Sabinene 0.00–7.72 0.96 0.55 0.97 0.48
p-Cymene 0.00–14.73 0.98 0.65 0.99 0.47
1,8-Cineole 0.00–64.11 1.00 1.27 – –

processes. Vibrational spectroscopy has proven to be a

fast and reliable approach that is easy to learn, and that
requires minimal sample preparation and only small
amounts of essential oils.

Acknowledgements The financial support of the ‘‘Deutsche Fors-

chungsgemeinschaft (DFG)’’ in Bonn, Germany (grant numbers.:
Schu 566/7–1) is gratefully acknowledged.

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