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account of the process dynamics and hence dynamic PLS was used. monitoring are available in [2]-[5].
Although it showed, superior performance to static PLS in terms of PLS is also known as projection to latent structures as the
prediction, the monitoring scheme was inappropriate hence adaptive high dimensional data is projected down onto a low
PLS was considered. A limitation of adaptive PLS is that non- dimensional sub-space by extracting latent variables that are a
conforming observations also contribute to the model, therefore, a linear combination of the original variables. The latent
new adaptive approach was developed, robust adaptive dynamic PLS.
variables monitoring statistics namely Hotelling’s T² and the
This approach updates a dynamic PLS model and is robust to non-
representative data. The developed methodology showed a clear squared prediction error (SPE for the input and output spaces;
improvement over existing approaches in terms of the modeling of SPE and SPE , respectively, can be developed. These metrics
the reactor and the detection of faults. allow the detection of the changes in the process operation and
hence, corrective action can be taken by the process operator.
Keywords—Ammonia synthesis fixed-bed reactor, dynamic The industrial application of PLS to batch and continuous
partial least squares modeling, recursive partial least squares, robust processes has been widely reported [6]-[9]. One limitation of
modeling. PLS is that the basic configuration was proposed to model
steady state processes and this is not the case for the most
I. INTRODUCTION industrial process and hence extensions to PLS have been
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limitations of the Wold approach were discussed by Wang where is the sample number, T , SPE are the value of the
[15]. First, the original PLS model does not necessarily Hotelling’s T and the squared prediction error statistics of
represent the current relationship between variables, secondly, sample , , are the corresponding confidence
since the EWMA-PLS algorithm is based on parameters such
as the forgetting factor its sensitivity to the detection of limits for Hotelling’s T and Squared prediction error statistics
abnormal behavior could be impacted. respectively. The detailed descriptions of the formula of the
Qin [12]-[14] proposed two variants of recursive PLS; a monitoring statistics are given in [26], [27]. The weight
block wise PLS algorithm that is based on a moving window function is calculated based on the weight function proposed
approach and sample wise PLS. The objective is to recursively by Pell, however, the combined index was used instead of
update the PLS model so that it can reflect changes in the cross validated residual used by Pell [25], [28].
process operating conditions. The monitoring results will Qin et al. [26] noted that Hotelling’s T² and behave in
differ based on window size but this issue can potentially be a complementary manner and used the combined index to
addressed by using process understanding of dynamics simplify the fault detection task, i.e. if the combined index
response rates to select the window size. Another issue is that detects a sample as out of statistical control, it can be
International Science Index, Mechanical and Mechatronics Engineering Vol:10, No:3, 2016 waset.org/Publication/10003724
older data, which is representative of the process, is considered either as a statistical outlier or a fault. By
discounted in favor of a new sample that might not be weighting those samples which violate the confidence limits,
representative. More specifically, in recursive PLS, three types the proposed scheme gives abnormal samples an opportunity
of observation might be generated; a sample representing to contribute to the PLS model. Therefore, a secondary test
normal operating conditions, a statistical outlier or a sample needs to be implemented to distinguish between the two types
which represents abnormal behavior. The effectiveness of a of samples. Within this paper a robust adaptive dynamic PLS
PLS model is dependent on the data used for model algorithm is proposed that addresses the issues described and
development. Therefore, it is important to ensure that only the its performance demonstrated by applying it to an ammonia
data that represents normal operating condition are included in synthesis fixed-bed reactor.
the development/updating of a PLS model [24], [25]
Wang et al. [15] introduced adaptive confidence limits for II. PROCESS DESCRIPTION
the recursive PLS statistics utilizing the sample wise recursive Ammonia synthesis is performed in a fixed-bed reactor
PLS algorithm of Qin [12] and termed it recursive PLS with (Fig. 1), which consists of two key unit operations; three
adaptive confidence limits (APLS). They applied it for the consecutive fixed-beds in which the reaction is carried out and
modeling and monitoring of an industrial distillation process a heat exchanger where the heat is exchanged between the
and fluid catalytic cracking unit. Issues that may arise inlet stream and the outlet stream and hence the heat is
included the fact that since the PLS model is updated recycled within the process. Additionally, fresh feed is used to
whenever a new sample becomes available, statistical outliers quench the system at various quenching points. The ammonia
or abnormal samples may contribute to the PLS model and reactor is thus considered a complex dynamic system due to
secondly the confidence limits of the monitoring statistics are heat recycling and quenching [29]. The ammonia produced
allowed to adapt to abnormal process behavior, which exits the reactor at the bottom of the third bed with product
statistically should be indicated as an out of statistical control quality being defined in terms of concentration of ammonia.
signal. Fig. 1 shows a schematic diagram of the ammonia synthesis
Lee, Lee et al. [25] proposed robust adaptive PLS which reactor.
was based on the block wise recursive PLS algorithm and they Two faults which result in the reactor becoming unstable
applied it to a waste water treatment process. The main and resulting in the temperature oscillating rapidly (Fig. 2) are
advantage of this approach is that they proposed a threshold to reviewed and since they lead to the same situation, only the
differentiate between outlying samples and nominal samples. first is considered in this paper. The first occurs when the
If the sample was confirmed to be an outlying sample, they overall pressure falls below 170 and the total fresh feed
weighted it appropriately and included it in the model update. temperature is kept at a steady state. The second occurs when
By weighting the outlying samples, the high leverage outliers the total fresh feed temperature falls below 235° and the
can be changed to a normal observation and hence the overall pressure is maintained at a steady state. The resulting
robustness of the PLS model is sustained during model update oscillations associated with the temperature damage the
[25]. They confirmed whether a sample is an outlier using the catalyst in the reactor [29]. The unstable behavior of the
combined index (1) proposed by Qin et al. [26] which is based ammonia fixed-bed reactor has been widely researched in the
on the metrics of Hotelling’s T² and the square prediction error field of control engineering [29], [30]. The simulation study
. used and the initial operating conditions and start up values
were those published in [29].
T SPE
(1)
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T I
International Science Index, Mechanical and Mechatronics Engineering Vol:10, No:3, 2016 waset.org/Publication/10003724
T
O
T f
NH N2 H
3 2
The response and predictor variables are listed in Table I. model. The second set contained 1000 data points and formed
Three data sets were generated for the analysis with the the validation data set. The fault occurred at the beginning of
samples taken every 10 sec under open loop with the sampling the third data set and normal operating conditions were
time selected with knowledge of the appropriate process time restored after 320 points of the recorded data. The time of
constant. The first comprised 400 data points and formed the which the fault condition exists has been chosen to allow
reference data-set that was used for building the calibration sufficient time for observations of the consequence.
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550
B. Robust Adaptive Dynamic PLS (RADPLS)
Of the various recursive PLS approaches, the recursive PLS
500 algorithm with adaptive confidence limits proposed by Wang
et al. [15] is used as a basis of a revised methodology, the
Robust Adaptive DPLS (RADPLS). The revised algorithm is
Temperature(°C)
450
based on a dynamic PLS model as opposed to a static PLS
model and make use of historical reference data for the
400 calculation of the monitoring statistics and confidence limits.
For simplicity the following notation is used
350
, , , , , (2)
300
0 1000 2000 3000 4000 5000 6000 7000 8000 9000 where and are the input and output matrices and are
International Science Index, Mechanical and Mechatronics Engineering Vol:10, No:3, 2016 waset.org/Publication/10003724
Time(sec) the loadings and are the scores of the input and output
Fig. 2 Temperature oscillation as a result of pressure falls to 150 matrices respectively and is a matrix of inner regression
in the ammonia synthesis fixed-bed reactor coefficients.
When a new sample, , becomes available, the monitoring
TABLE I statistics and updated limits are calculated. The combined
THE RESPONSE AND PREDICTOR VARIABLES OF THE AMMONIA SYNTHESIS
REACTOR index, , is also calculated according to (1) with
Type name Tag Description denoting the corresponding confidence limit [27]. If the
Response Concentration of the ammonia combined index of the new sample violates its limit, a
Inlet temperature secondary test needs to be conducted.
Temperature of total fresh feed flow The outlying sample generated from process failure or
Total fresh feed disturbance is likely to occur consecutively whilst the
First quench flow rate statistical outlier is unlikely to do so. Therefore, similar to the
Predictors Second quench flow rate Western Electrical rule [34] for the detection of out of
Third quench flow rate
statistical control signals in monitoring charts, three or more
Temperature of the first quench
consecutive values of the combined index are required to lie
Temperature of the second quench
outside the control limits when determining a process
Temperature of the third quench
Operating pressure
abnormality and hence, the PLS model should not be updated.
Once the combined index of an incoming sample violates the
limits, the parameter update should be suspended and the
III. METHODS AND TECHNIQUES
status of the surrounding samples checked according to the
A. Dynamic PLS above test.
In most industrial applications, process behavior is dynamic
and hence, a dynamic model is appropriate. A number of IV. RESULTS AND DISCUSSION
approaches have been proposed for dynamic PLS modeling A. Dynamic PLS Analysis
including; modification of the PLS inner relation,
The first data set comprising 400 samples was used to
augmentation of time lagged measurements and filter
identify the reference model for the ammonia fixed-bed
approaches [10], [11], [31]. A widely accepted approach is to
reactor. Static PLS showed unsatisfactory performance and
include lagged measurements in the input matrix (i.e.
failed to model the behavior of the ammonia synthesis fixed-
incorporation of a time series) thereby considering both static
bed reactor (results not presented) due to neglecting the
and dynamic relationships. If the input matrix includes only
dynamic characteristics of the process. Consequently, a
lagged values of the input variables, it is called a Finite
dynamic PLS (DPLS) model was developed based on an
Impulse Response (FIR) model whilst a multivariate Auto-
AutoRegressive with eXogenous inputs ( ) time series
Regressive with eXogenous inputs (ARX) model is built if
representation. The structure of the representation was
both input and output values are included in the input matrix
determined through the Akaike information criterion ( ,
[31], [32]. Although the use of time series is widely adopted,
which is an information measurement approach used to
care is required in term of the number of lags to include since
identify the most appropriate model amongst a class of
a large number of lagged values will contribute to the noise in
competing models developed from recorded data [35].
the PLS model and the computational burden. Dynamic PLS
Different structures, as shown in Table II, are used under
(DPLS) modeling has been reported by a number of
different pre-processing approaches and the structure is
researchers [10], [33]. Like PLS, process monitoring can be
selected based on the lowest value for each pre-
based on Hotelling’s T² and the squared prediction error
processing method. The selected structure of each pre-
( for the input and output spaces; and ,
processing approach is then used for PLS modeling.
respectively.
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TABLE II input and output and normalization, the latter approach was
THE MOST APPROPRIATE ARX STRUCTURE FOR DIFFERENT PRE-PROCESSING
METHODS
found to be the most appropriate scaling method as it
considered the differences in the measurements ranges. The
Pre-processing method
structure selection was based on the statistical metrics of Root Mean
Normalized data 1,1,20 * Squared Error (RMSE) and the coefficient of determination
Centred data 1,1,3 * (R ), which are used to measure the performance of the
Centred input 3,3,1 * regression model.
No pre-processing 10,10,1 * The number of latent variables to include in the model was
* , , , represents the number of lagged output, represents the selected using cross validation. Four latent variables
number of lagged input and represents the time delay between the input and
output used to form the regressor matrix corresponded to 94.63% of the total amount of variance
explained in the X-block and 96.32% of the variance
A critical issue to be addressed was whether to scale the explained in the output. The root mean squared error for the
data and if so how as it is known to have an impact on model calibration model (RMSEC) was 0.0003. The model was then
development. Of the four approaches considered (Table III), validated on the validation data set (RMSEV= 0.0009) and
no scaling, mean centering the input only, mean centering the model performance was in general acceptable.
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35 35
Hotelling T2 Hotelling T2
99% confidence limit 30 99% Confidence limit
30
95% confidence limit 95% Confidence limits
25 25
20
Hoteling T2
20
Hoteling T2
15 15
10 10
5 5
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0 0
0 500 1000 1500 2000 2500 3000 3500 4000 0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
Time(sec) Time(sec)
(a) (d)
10 80
SPEx SPEx
9 99% Confidence limit 70 99% Confidence Limit
95% Confidence limit 95% Confidene Limit
8
60
7
50
6
SPEx
SPEx
5 40
4
30
3
20
2
10
1
0 0
0 500 1000 1500 2000 2500 3000 3500 4000 0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
Time(sec) Time(sec)
(b) (e)
7 35
SPEy SPEy
99% confidence limit 99% Confidence limit
6 30
95% confidence limit 95% Confidence limit
5 25
20
4
SPEy
SPEy
15
3
10
2
5
1
0
0 0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
0 500 1000 1500 2000 2500 3000 3500 4000 Time(sec)
Time(sec)
(f)
(c)
Fig. 4 (a) Hotelling T for the reference data set, (b) SPE for the
reference data set, (c) SPE for the reference data set, (d) Hotelling
T for the validation data set, (e) SPE for the validation data set, (f)
SPE for the validation data set
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Hotelling T2
Centring input 0.0006 0.00032 0.8706 0.5143
No pre-processing 0.0004 0.0019 0.9297 0.8493 60
was to update this model once a new sample became available. (b)
The results from the application of RADPLS for the validation
data set indicate that model performance is significantly 35
SPEy
improved with RMSEV = 0.00057.
95% Confidence limit
The monitoring results from the application of RADPLS for 30
99% Confidence limit
the validation data set are presented in Figs. 5 (a)-(d). It can be
seen that the process is within statistical control with the 25
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12
the limits of the statistical outlier are used to calculate the
Combined index
99% Confidence limit combined index and its limit. This could have an impact
10 95% Confidence limit on the functionality of the combined index as seen in Fig.
6 (d) where an outlier was identified at time t=500.
8
350
Combined index
Hotelling T2
6 300 95% Confidence limit
99% Confidence limit
250
4
200
Hotelling T2
2
150
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0
0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
Time(sec) 100
(d)
50
Fig. 5 (a) Hotelling T for the validation data set by RADPLS, (b)
for the validation data set by RADPLS, (c) for the
0
validation data set by RADPLS, (d) Combined index for the 0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
validation data Time(sec)
(a)
When the RADPLS algorithm was applied to the third data
set (i.e. data set with fault occurring over a period of 320 x 10
4
4.5
samples), the statistical indices are affected by the fault as SPEx
observed in Figs. 6 (a)-(c). The monitoring indices clearly 4 95% Confidence limit
99% Confidence limit
indicate that the process has deviated from the previous 3.5
operating conditions. The Hotelling statistic indicated the
3
fault after two samples, whilst the statistic identified a
fault after five samples and indicated it after two 2.5
SPEx
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1500 250
Combined index SPEy
95% Confidence limit 95% Confidence limit
99% Confidence limit 99% Confidence limit
200
1000
Combined index
150
SPEy
100
500
50
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0
0 0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
Time(sec)
Time(sec)
(d) (c)
Fig. 6 (a) Hotelling T for RADPLS on test data, (b) SPEx for 180
Combined index
RADPLS on test data, (c). SPEy for RADPLS on test data, (d) 160 95% Confidence limit
Combined index for RADPLS on test data 99% Confidence limit
140
250
Hotellings T2 120
Combined index
60
150
Hotellings T2
40
20
100
0
1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
Time(sec)
50
(d)
Fig. 7 (a) Hotelling T for RADPLS on test data (fault100 samples,
0 (b) SPEx for RADPLS on test data (fault100 samples), (c) SPEy for
0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
Time(sec)
RADPLS on test data (fault 100 samples), (d) Combined index for
RADPLS on test data (fault 100 samples)
(a)
From trying a different fault duration (i.e. the pressure falls
300
SPEx
to 150 bar for 100 recorded samples), it can be seen from Figs.
95% Confidence limit 7 (a)–(d) that the fault was detected well.
250 99% Confidence limit The advantages of implementing RADPLS include the fact
that the PLS model represents the nominal behavior
200 throughout the duration of the process and hence, is sensitive
to any changes in the process, including following the
progression of a fault. Unlike the adaptive PLS algorithm
SPEx
150
proposed in Wang et al. [15], the model will not be affected by
the fault. Furthermore, abnormal process behavior is indicated
100
as out of statistical control and consequently the confidence
limits will not adapt to the monitoring statistics
50
V. CONCLUSIONS
0
0 1000 2000 3000 4000 5000 6000 7000 8000 9000 10000
In this paper, a new approach, robust adaptive dynamic
Time(sec) PLS, has been proposed. It was demonstrated that it can
overcome the limitations of dynamic PLS and adaptive PLS
(b)
through its application to an ammonia synthesis fixed-bed
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reactor which exhibited complex dynamics. Static PLS [3] A. Höskuldsson,"PLS regression methods" J. Chemom. 1988, 2(3), 211–
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