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MultiWay PCA Applied to an Industrial Batch Process

Conference Paper · January 1994

DOI: 10.1109/ACC.1994.752268 · Source: IEEE Xplore

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 TA4 = 11:40
Multi-Way PCA Applied to an Industrial Batch Process
K. A. Kosanovichl, M. J. Piovoso, and K. S. Dah1
E. I. du Pont de Nemours & Co.
Wilmington, Delaware
J. F. MacGregor and P. Nomikos
Department of Chemical Engineering
McMaster University
Hamilton, Ontario
Abstract
Batch and semi-batch processes are common in most
chemical companies. These processes are character-
ized by a prescribed processing of materials for a finite
duration of time. Feedback control often cannot be
applied to correct for disturbances in a timely man-
ner during the batch. Techniques which can provide
insights into correlations among variables and their
relationships to product quality will provide insights
in the design of a control strategy that may improve
product quality and minimize batch to batch varia-
tions. In this paper, we apply the statistical technique
of Multi-way Principal Component Analysis to ana-
lyze the data from an industrial batch process. Using
this technique, we were able to associate several sig-
nificant causes of variability with the recipe imposed
by the process. This information gave rise to a differ-
ent control strategy which is presented. Subtle effects
among batches were also uncovered and identified.
1. Introduction
Batch and semi-batch processes play an important
role in the chemical industry due to their low vol-
ume - high value products. Examples include re-
actors,crystallization, distillation, injection molding
processes and the manufacture of polymers. Batch
processes are characterized by a prescribed processing
of materials for a finite duration. Successful operation
means tracking a prescribed recipe with high degree
of reproducibility from batch to batch. Feed rate,
temperature, and pressure profiles are implemented
with servo-controllers, and precise sequencing opera-
tions are produced with tools such as programmable
logic controllers.
‘author to whom all correspondence should be addressed,
kosanoh@esvax.dnet.dupont.com
1294
The main characteristics of batch processes: flexibd-
ity, finite duration, and nonlinear behavior, are asso-
ciated with both their success and their incompati-
bility with the usual techniques for monitoring and
control. However, disturbances and the absence of
on-line quality measurements often d e c t the repro-
ducibility of batch processes and the lack of on-line
quality instrumentation means that statistical qual-
ity control is possible. SPC methods in batch pr+
cesses usually are limited only to final product qual-
ity measurements [l],[2] or to a single variable mea-
sured throughout the batch [3]. The use of statisti-
cal methods such as Principal Component Analysis
(PCA) and Partial Least Squares (PLS) to the anal-
ysis of multivariate continuous chemical process data
has been well documented 141, [5]. Nomikos and Mac-
Gregor [SIproposed SPC schemes for batch processes
based on Multi-way PCA (MPCA), which directly
uses the information of the on-line measurements to
systematically and scientifically recognize significant
deviations from normal operating behavior of a pro-
cess through simple SPC charts. An empirical model,
based on the MPCA analysis of data obtained when
the process is operating well, is used to character-
ize the “in-control” behavior of the process. The
evolution of the future batches is then monitored by
comparing them against this MPCA model using the
statistical control limits developed from the reference
database [7]. Piovoso and Kosanovich [SI suggest a
Score space approach to control which transforms the
control moves in the score space to equivalent moves
in the state space. The flavor of this method is sim-
ilar to the model-based control concept, however the
model is a steady state PCR model.
In this paper, we use MPCA to analyze an indus
trial polymer batch process. The goals of the anal-
ysis are: firstly, to corroborate and to extend our
process knowledge about the correlations among vari-
ables, their effectson quality, and batch to batch re-
producibility; and secondly, to improve or redesign
our control strategy to minimize quality variations.
There are other techniques that may provide equiv-
alent information such as first principles modelling.
In this rcgard, both techniques are complementary in
that the information garnered from the MPCA anal-
ysis can be used to guide the development of a first
principles model.
The paper is organized as follows: first we provide
a brief review of MPCA, second, we introduce the
proccxs iI.nd jnstification for the analysis, and finally,
we discuss the rcsults of the MPCA analysis and how
they suggest improvements in the existing corilrol de-
sign.
2. MPCA Method
MPCA [9] is an extension of PCA to handlc data in
three-dimensional arrays. The three dimensions arise
from batch trajectories that consist of batch runs,
variables, and time. These data are organized into
an array X of dimension (IXJXK) where I is the num-
ber of batches, J is the number of varisblcs, and K is
the number of time samples over the duration of the
batch. MPCA is equivalent to performing ordinary
PCA on a two-dimensional matrix formed by unfold-
ing tlie array X so that each of its vertical slices con-
tain the observed variables for all batches at a given
time. In this approach, MPCA explains the variation
of variablcs about their mcan trajectorics.
MPCA decomposes X into a summation of lhe prod-
uct o f t score vectors (t) and p-loading matrices (P),
plus a residual matrix (E) that is minimized in a least
squares sense
r=l
whcre R is the number of principal components uscd
in thc analysis.
This dccornpositiori summarizes and compresses the
data both with respect to variables and time into
low dimerisional score spaces. Tlicsc spaces rcprcseiit
thc major variability over the batchcs at all points
in time. Each p-loading matrix suiiiiitarizt>stlie ma-
jor tiinc variations of the viwiables almrtstheir aver-
age trajectories ovcr all the batches. l3y doing this,
MI’CA utilizes not jus1 the magnitude of l h e devia-
tion of each variable from its memi trajcctory but also
the correlations among them. The appropriate num-
ber of principal componcnts may bc foiind by cross-
validatiori [7].
To analyze tlie perforiiiance of a set of batch runs, an
MPCA iitialysis can he performed 011 all IJic balcties
1295
and the scores for each batch can be plotted in the
space of the principal components. All batches ex-
hibiting similar time histories will have scores which
cluster in the same region of the principal component
space. Batches which exhibit deviations from normal
behavior will havc scores falling outside the main clus-
ter, but batches will1 similar faults will again cluster
in the same region.
The explained variance is computed by comparing thc
true process data with the reconstructed data gcncr-
ated by the MPCA model. The reconstructcd data
are generated from the scores for a particular batch
and the corresponding loadings
R
ji = t,P
r=l
The skm of the explained variance for each variablc
can be used to identify variables whose variations are
not related to other variables, as in the case of vari-
ables that are well controlled. Likewise the explained
variance for each time interval over all batches can
be used to identify periods where there is greater ex-
plained variability. This (:a11 be very useful in the case
where varying phenomena occur in different stages of
the reaction. Thcsc regions arc also where the vari-
ables are highly correlated. We will show in the 34
that these two types of explained variances assisted
in clarifying and classifying the data.
3. Process Description
The chemical process from which data werc taken is a
single batch reactor. The critical properties that must
be controlled Lor the h a 1 product, a polymer, are re-
lated to the cxtent of thc reaction (e.g., molecular
weight distribution). Failure to attain on-aim con-
trol of these properties leads to higher manufacturing
costs either through blending with other batches of
off-aim product or lhrough downgrading the product
to end uses that have a lower selling price. The reac-
tor is equipped with sensors that measure relevant
tetnperalrires, pressures, and material Rows. The
product’s critical propcrties are determilied by off-
line chemical ineasiirenients and not every balcli Iias
its crilical properties measured. The property mea-
surement rcsults are available 12 hours or inore after
each the completion of tlie batcli. These results can-
not be uscd in a timely fasliion to compcnsatc for poor
product quality. Furthermore, it is often difficult t o
establish what causcd the properties to deviate froin
aim in the manufacture of a bad batch.
The total time for the batch cycle is less thaii 2 hours.
For the purposcs of lliis work, we can consider the two
primary phenomena that occur to produce the poly-
mer; one dominates the early part of the cycle while
the other takes place in the latter part. During the
first part, the solvent is vaporized and removed from
the reactor, which takes approximately one hour. In
the second part, the polymerization is completed to
attain a clesired molecular weight distribution. The
finished product is then expelled under pressure from
the vcssd to complete the cycle. A sample of some
of the process measurements profiles is showri iri Fig-
ure 1. The time speiit processing in bolh slages is
caretiilly monitored, with the main control knob be-
ing the external heat source. Therc is also statistical
control of the vessel temperature. Known sources of
variability from batch to batch within a product line
are mainly due to variations in the heal conled, of llie
heat source, various levels of impurities in the ingredi-
ents, and residual polymer buildup over the operating
life of a reactor.
source and (2) the first principal component explains
significant variations in the first 50 minutes of the
batch. The first feature explains why some batches
are grouped on the right hand side of Figure 2; they
were processed at a higher than normal initial pres-
sure setpoint on the heat source. The second feature
indicates that there is more correlated variability in
the early part of the recipe and that this time pe-
riod coincides with the time spent in boiling off the
solvent. This suggests the division of the data into
two parts, stage 1 and stage 2, that reflect the two
major chemical phenomcna discussed in the previous
section.
40
e4
n I 33

4
-20

I
-30 -20 -10 0 10 20 30
Scorcs of principal component 1

Figure 2: Score plot of the first two principal compo-

nents for 50 batches

time 4 Redoing the analysis separately on the set of data

corresponding to only stage 1, shows more clearly
Figure I.: Process mcnsurement profiles those batches with the unusual initial pressure set-
point. In the score plol., there is a clear separation
of the batches with different pressure setpoints (see
Figure 3). I&”ving these batches will allow us to
4. Analysis & Results investigate the variability of the other batches pro-
cessed under the same controlled conditions.
Process variables for 50 batches made in the same
reactor, for Ihe same balch recipe, are sauipled at
one-minute intervals. These variables contain infor-
mation about thc stale of the reactor (temperatures,
pressures) and the state of the external lieat source.
This is no1 unusual as temperatures aiitl pressures re-
flect thc progress of the reaction in thc vessel. The
readings are scaled using the mean and standard de-
at
10

vinthn for each variable at each t h e interval prior

to analysis [6].

A plote of llie GrsL lwo principal cotttponwits, gen-

erated from applying MPCA to the data, is shown L I
in Figure 2 where the nunibers represent the indi- -30 -20 -10 0 IO 20 30
S a r a dpMc@.l ampncnt 1
vidual batches. These two components explain less
than 40% d the total variation in the dah. Other
features observed are: (1) the first loading vector is Figure 3: Score plot. of the first two principal compo-
dominated by the initial pressure setpoint on the lieat nents for 50 batches using stage 1 data

1296
4.1. MPCA of Stage 1 Data
Applying MPCA to stage 1 data reveals that the first
direction of variability is related to the reactor tem-
perature rise while the second corresponds to the heat
supplied by the heat source. These two principal com-
ponents explain approximately 55% of the total vari-
ance. A score plot of principal comporients 1 vs. 2
is shown in Figure 4. It is not surprising that heat
effccts dominate stage 1 since boiling is the primary
event that occurs there, and the boiling ratc and sub-
sequenl kmperature rise is depended OIL lhe heat
tmnsfer from the heat source to [.he material in the
rcactor. What is learned howcvcr, is that for a con-
stant heat input and similar initial conditions, the
time history of the reactor temperature rise differs
From latch l o batch. 'Vllis implies lliat S O I I I ~batches
may boil more quickly than others and that prolonged
vigorous boiling may drive off' more than just the sol-
vent, hereby alfccting lhe final polymer composition.
A control strategy that forccs thc batch to follow a
prescribed reactor temperature trajectory, in spite of
heat transfcr limitations and pressure and tempera.
lure variations of the heat source should reduce lhe
batch to batch variability in the temperature rise.
-a0 - 10 0 10 20
Saxesof princ'prl cmpaent 1
Figure 4: Score plot of thc first two principal compo-
nents for 35 batches using stage 1 data
4.2. MPCA of Stage 2 Data
The greatest direction of variability in stage 2 data is
related to a temperature rise in the heat, soiirce while
llie second greatest directiori of variability is related
to the reactor pressure and temperature. These two
priucipal components explain 46% or h e variability
in thc data. The second stage of the rccipc calls for
an increase in the heat to the reactor for a short time
followed by a turn down for the rest of the cycle. The
illcrease is to provide enough activation eiiergy for the
reaction to proceed. Once the reaction reaches a cer-
tain point, a.~inferred by temperature measurements
or time in the reactor, the heat source is Lurned down
while the temperature continues to rise iintil a par-
1297
ticular temperature end point is achieved. Different
temperatures can occur during the increased heating
period which will affect the reaction rates. Addition-
ally, the time to the end state temperature will also
be affected. Thus some batch cycles will be longer
while others will be shorter which cause variations in
the polymer molecular weight and other properties.
The last 60% of the time spent in this stage occurs
after the recliict.ion in heat input. Careful inspection
of thc data rcvcals a variation in the reactor temper-
aturc from batch to batch over these long trajcctorics
during this reduced heat input period. The reactor
pressure and temperature changes picked up by the
second principal component occur over the short pe-
riod of incrcascd heat input; yet wc believe that they
are the key determinant of final product quality.
11score plot of principal components 1vs. 2 for stage
2 analysis is shown in Figure 5. Comparing this figure
to that of Figurc 4 we observe a pattern of clustering
among the batches. This is primarily due to the vari-
ations in the leiriperahire and pressure of the healirtg
source. One possible control strategy to reduce the
variations is to more tightly control the heat input
as a function of the reactor tcmperaturc and p r c s
sure profiles as oppose to the current mode of timed
seqircnccs.
-15 .
-a, - 10 0 10 20
S a r a o f p M a p l amponexi 1
Figtire 5: Score plot of the first two principal compo-
nents for 35 batches using stage 2 data
5. Discussion 8c Summary
We have shown that the technique of Multi-way Prin-
cipal Component Analysis applied to industrial data
lakcii froin a batch process can hc used to provide
new insighls, corroborate existing process knowledge,
and propose meaningful process improvements. The
analysis indicates clearly that a division of the data
into sels that correspond to the two major chemical
phenomena will provide clarity and allow for inter-
 pretation based on process understanding. Doing so
led to the identification of the principal directions of
variability associated with each phenomenon and sug-
gested where to improve the existing control strategy.
The score plot of stage 1 data shows the effects of dif-
fercnt initial pressure setpoint on thc heat, sourcc. It
is not unusual for batches to be processed undcr dif-
ferent initial conditions; indeed changes are madc in
the setpoint of the pressure controller i n wsponsc to a
statislical control limit violation on thc reactor tem-
pcratura. The analysis of stage 1 data points out the
imporlarice of adhering to a reactor teinperattve pro-
file. If such a control strategy could he implemented,
more uniform boiling could be achieved thereby min-
imizing variations from batch to batch and loss of
reactants. In stage 2, clustering among the batches
is evideiit. The clusters are found to be a function
ol’ tht: Icrriperature and pressurc of thc heat sourcc.
Here too, maintaining a constant rate of haat input
a: a hnction of the reactor pressure a i d temperature
should minimise batch to batch va.ria.taionsand final
polynicr proycrtics.
Equivalent results on a second rcactor producing the
mmc mstcrial arc obtaincd using MPCA (SCCFigurc
6). Obscrve that the data groups have a similar struc-
tare (note the parallel nature) and that these two
principal c~rriponentsaccount lor the same arnounl
of variability in both groups. The segregation is due
to a difference in the mcans from each reactor, which
is rclatcd to the calibration of their rcspcctivc mc&
surement sensors. Redoing the analysis, after inde-
pcndcntly scaling the two scto of data, removes the
segregation.
-151
-3n -20 -10 0 in 20
Scores of principal component 1
Figure 6: Score plot of the first two principal compo-
nents for stage 1 data
The implication of this is that a single calibration
tnotlel tlevaloped for one reactor is suilabla I;)r olher
similarly designed reactors producing the same prod-
uct. For an on-line implementation, this is advan-
1298
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tageous over having to develop different models for
each reactor for each product. There are other fac-
tors which are not discussed but the insights so far
gleaned have lead to new process control strategies
and improved process understanding.
While MPCA focuses on the routine process measure-
ments, tying the analysis to the product quality data
is imperative. For example, we have found that stage
1 data is mow closely correlated with onc of the qiiitl-
ity mcasurcnients. MacGrcgor ct, al. [LO] hnvc pto-
posed Partial Least Squares as one method to accom-
plishing this.
The authors would like to thank Mahmud Rahman
for providing the data atid allowing us to usc it.
References
[l] G. J . Hahn and M. B. Cockrum, J . of Applied
Statistics, 14, 1987.
[2] S. A. VandcrWiel, W. T . nicker, E’. W. Faltin,
and N. Doganaskoy, Technometrics, 34, 1992.
[3] C. E. Marsh and T. W. Tucker, ISA ‘hans., 30,
1991.
[4] J. F. MacGregor and C. Kiparissides, Chem. &
inl. Lab Sys., 41, 1994.
[5] M. J . Piovoso, K. A. Kosanovich, and 3 . P. Yuk,
IEEE Trans. on Instr. & Meas., 41, 1992.
[G] P. Nomikov and J. F. MacGregor, io appear in
AIChE J , 1993.
171 P. Nomikos, and J. F. MacGregor, submitted
t o Tcchnometrics, 1004.
[8] M. .T. l’iovoso and K . A. Kosanovich, to appear
in Intl. J. of Control, Special Issue on Process Con-
trol, 1994.
[9] S. Wold, P. G c l d i , K. Esbensen, and J .
Ohman, J . of Chemometrics, 1, 1987.
[lo] J. E‘. MacGregor, P. Norrlikos, arid T . Kourli,
WAC ADCHEM’94, Kyoto, Japan, 1994.