2009 IITA International Conference on Control, Automation and Systems Engineering

Application of Raman Spectroscopy to Detecting Organic Contaminant in Water

Gang Li
Faculty of Mechanical and Electronic Information
China University of Geosciences
Wuhan 430074, China
ligang_chn@yahoo.com.cn

Minghong Chen
College of High Vocational Education
Central China Normal University
Wuhan 430079, China
350159311@qq.com

Tianyun Wei
GHT
guangzhou 510663, China
108711299@qq.com

Abstract—Organic contaminants are harmful to body health,
and are usually contained in waste water, so it is necessary to
determine and monitor them. The demand for real-time
analysis and online examination of organic contaminants in
water has presented a challenge to analytical and physical
chemist. Raman Spectroscopy is a molecular vibrational
spectroscopic technique, and Raman effect is caused by
interactions of molecule and photon and shows the information
in molecules. Because the Raman spectra of different molecules
are much more distinct, they provides characteristic of the
molecule. Especially, Raman spectra of the solutes are
unaffected by the water, therefore the weak scattering of water
makes the technique well suited to analyzing aqueous
contaminants. The paper firstly introduced Raman
spectroscopy, and then analyzed and assigned the Raman
spectra of five kinds of organic contaminants and their
mixture. The results showed that Raman spectroscopy is a
powerful technique for analyzing aqueous solutions of organic
contaminants.
Keywords- water analysis; organic contaminant; Raman
spectroscopy; frequency shift
I. INTRODUCTION
Water environment is increasingly contaminated by
organic pollutants in recent years because of agricultural
fertilizers [1, 2]. It is essential to determine and monitor the
organic contaminants such as benzene derivatives in waste
water. The IR spectroscopy are widely applied to analyze
organic contaminants [3]. However, the absorption of the
aqueous solvent is so intense that it becomes difficult to
analyze the solute in the water by IR absorption. The
analysis of organic contaminants in aqueous solutions has
presented a new challenge to analytical and physical chemist.
Raman spectroscopy may be a potential alternative of IR
absorption technique, because it has many advantages in
analyzing aqueous solutions and organic matter [4-12].
Raman spectrum of water is so weak that Raman spectra of
organic contaminants in waste water are unaffected by
Raman spectrum of water. Furthermore, Raman
spectroscopy requires little or no sample preparation. Most
importantly, the intensity of Raman spectra of solute is
directly proportional to its concentration. It is very easy to
qualitative analyze aqueous solutions. This paper analyzed
the Raman spectra of toluene, ethylbenzene, o-xylene, m-
xylene and p-xylene in detail, and assigned Raman identified
spectra of their mixture.
II. EXPERIMENTAL
A. Instrumentation
The Raman spectra in this paper were obtained using
Raman Systems R-3000 spectrometer (Boston Advanced
Technologies, Marlboro, MA, USA) with spectral resolution
10 cm–1. All experiments were carried out under a room
temperature.
B. Materials and Reagents
All the chemicals used were of analytical reagent grade.
Toluene of 99% purity, ethylbenzene of 98% purity, o-
xylene of 99% purity, m-xylene of 99% purity, and p-xylene
of 98% purity were provided by Chemical Reagent Company
Ltd. of National Leechdom Group (Shanghai, China).
III. RESULTS AND ANALYSIS
Raman spectra of toluene, ethylbenzene, o-xylene, m-
xylene and p-xylene were shown in Fig. 1 A-E, respectively.

978-0-7695-3728-3/09 $25.00 © 2009 IEEE 493

DOI 10.1109/CASE.2009.149
 Benzene's derivatives

996.5

1202.3
729.3

1027.5
824.6
Intensity (a. u.)

718.9
515.1

1047.4
784
535.1

1377.7

1605.4
806.1
765.6
577.9

1220.7
616.9

1175.9

1586.1
1446.5
639

1153.1
964.8

1247.4
1088.5

1314.7
600 800 1000 1200 1400 1600
-1
Raman Shift (cm )
Figure 3. Raman spectrum of mixture of toluene, ethylbenzene, o-xylene,
m-xylene and p-xylene after polynomial fit.

Raman peaks of the mixture were assigned in Table I.

TABLE I. ASSIGNMENT OF RAMAN PEAKS OF THE MIXTURE OF
TOLUENE, ETHYLBENZENE, O-XYLENE, M-XYLENE AND P-XYLENE (RS:
RAMAN SHIFT; RI: RAMAN INTENSITY)
Figure 1. Raman spectra of (A) toluene, (B) ethylbenzene, (C) o-xylene,
Peak Component assignment
(D) m-xylene and (E) p-xylene.
[RS (cm-1), RI a] [RS (cm-1), RI a]
515.1, s toluene (517.5, s)
From Fig. 1 (A) and (B), it was clear that most Raman 535.1, s m-xylene (533.3, s)
peaks of toluene and ethylbenzene were different in both 577.9, s o-xylene (577.8, s)
Raman shifts and intensities, The same is true of xylene. 616.9, s toluene (618, m),
The mixture of toluene, ethylbenzene, o-xylene, m- ethylbenzene (616.6, s);
xylene, p-xylene, ethano and water was used to simulated the m-xylene (616.6, vw)
639, s p-xylene (639.6, s)
waste water. It’s Raman spectrum was shown in Fig. 2 (A). 718.9, s m-xylene (721.6, s);
Raman spectrum of ethano and water was removed from that p-xylene (717.2, vw)
of the mixture, as was shown in Fig. 2 (B). Raman peaks 729.3, s toluene (727.3, vw);
fitted by polynomial were presented in Fig. 3. o-xylene (728.8, s)
765.6, s ethylbenzene (763.3, s);
m-xylene (763.2, vw)
784, s toluene (781.9, s)
806.1, s p-xylene (819.4, s)
824.6, s p-xylene (819.4, s);
o-xylene (822.2, vw)
964.8, m ethylbenzene (963, m)
996.5, vs toluene (998.9, s);
ethylbenzene(998.9,vs);
o-xylene (981.7, s);
m-xylene (994.7, vs);
p-xylene (994.7, vw)
1027.5, vs toluene (1026.3, s);
ethylbenzene (1026.3, s);
m-xylene (1029.2, m);
p-xylene (1030.6, vw)
1047.4, s ethylbenzene (1059.3, m);
o-xylene (1047.9, s)
1088.5, w m-xylene (1090.9, w)
1153.1, m toluene (1152.8, m);
ethylbenzene (1152.9, m);
o-xylene (1154.2, w)
1175.9, m toluene (1177.2, m);
ethylbenzene (1176.4, m);
m-xylene (1167.2, w);
p-xylene (1178.7, m)
1202.3, vs toluene (1207.4, s);
ethylbenzene (1198, s);
Figure 2. Raman spectrum of mixture of toluene, ethylbenzene, o-xylene,
m-xylene (1194.4, vw);
m-xylene and p-xylene. (A) before and (B) after removed spectrum of
p-xylene (1202.1, vs)
water and ethanol.

494
 1220.7, s o-xylene (1220.3, s) University. The authors would like to thank very much all
1247.4, m ethylbenzene (1240.2, vw); the staffs of the laboratory for their assistance.
m-xylene (1247.7, m)
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ACKNOWLEDGMENTS 10.1002/jrs.1112.

This work was performed in the photoelectron and

information engineering laboratory of Central China Normal

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