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1
Department of Biological Engineering, Jinan University, Guangzhou 510632, P.R.China
Key Laboratory of Optoelectronic Information and Sensing Technologies of Guangdong Higher Educational Institutes (Jinan
University), Guangzhou 510632, P.R.China
3
Department of Mathematics, Shanghai University, Shanghai 200444, P.R.China
*tpan@jnu.edu.cn
I.
INTRODUCTION
This work was supported by the National Natural Science Foundation of China (10771087), the Natural Science Foundation of Guangdong Province
(7005948), the Science and Technology Project of Guangdong Province (2007A020905001, 2009B030801239). *Corresponding author: Tao Pan (
tpan@jnu.edu.cn)
2159
(C '
(v ) C i ) 2
.
(2)
N 1
According to the minimum value of RMSE, the optimal single
wavenumber model and the corresponding wavenumber
vOptimal were selected. Base on the optimal model, the bias
between predict value and chemical value of each sample was
calculated which named single wavenumber prediction bias
(SWPB).
SWPB(i)=|C'i(vOptimal) Ci |, i=1, 2, , N.
(3)
According to SWPB, the calibration set and the prediction set
were divided. Computer procedures were used to make a
similar distribution of SWPB for the two sets (mean value and
standard deviation are similar, relative error was less than 1%).
By this method, the chemical values and spectral data were
combined to make the calibration set and the prediction set
have consistent distribution. Consequently the dividing
method has modeling representative. To ensure the
concentration range of calibration set cover that of validation
one, the samples with maximum and minimum chemical
values were divided into the calibration set, while the samples
with second maximum and second minimum chemical values
were divided into the prediction set.
RMSE( v ) =
i =1
C. SG Smoothing Method
SG Smoothing parameters include the order of derivative
(the original spectral smoothing was recorded zero order
derivative smoothing), the degree of polynomial and the
number of smooth points. Because some actual measurement
systems (for example, the case of the spectral wavenumber
gap was small) may require more smooth points. So, in this
paper, the number of smoothing points were expanded from 5,
7 25 (odd)[12] to 5, 7 81(odd), and the degree of
polynomial were expanded to n = 2, 3, 4, 5, 6 (originally n =
2, 3, 4, 5). According to the original method[12], 14 smoothing
coefficient tables which covering the original smoothing
coefficient, and 483 smoothing modes (originally 117 modes)
were calculated by computer program. And it is a SG
smoothing preprocessing group with wider application scope.
D. Model Evaluation Indicators
The model evaluation indicators main includes root mean
squared error of predication (RMSEP) and correlation
coefficient of predication (RP) and the relative root mean
squared error of predication (RRMSEP) as follows:
M
RMSEP =
M
(C
ip
RP =
(C '
ip
C ip ) 2
i =1
M 1
Cmp )(C 'ip C 'mp )
i =1
(C
ip
i =1
(5)
RMSEP
RRMSEP =
100 (%)
C mp
2160
(4)
(6)
SWPB
(mmol/L)
Standard
Mean
deviation
Calibration set
20.131
10.851
8.615
5.829
Prediction set
15.021
10.064
8.664
5.810
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RP
No SG
smoothing
Original
spectra
smoothing
1st order
derivative
0.6604
4.40%
0.9981
45
41
0.6418
4.27%
0.9983
56
63
0.3729
2.48% 0.9995
2nd order
derivative
45
67
0.4762
3.17%
0.9989
3rd order
derivative
34
57
0.5279
3.51%
0.9988
4th order
derivative
45
65
0.5483
3.65%
0.9987
5th order
derivative
56
75
0.5459
3.63%
0.9985
~ =
a
0
31
a
i
(7)
i = 31
~ were the
Where a i were the original spectral data, a
0
spectral data after SG smoothing,
i were
the smoothing
CONCLUSION
REFERENCES
[1]
[2]
[3]
[4]
Figure 4 Comparison of predictive value and chemical value of
each sample for the optimal SG smoothing model
2162
[5]
2163