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Computers and Chemical Engineering 32 (2008) 230–243

Online monitoring of multi-phase batch processes using phase-based

multivariate statistical process control
Xuan-Tien Doan a , Rajagopalan Srinivasan a,b,∗
a Institute of Chemical and Engineering Sciences, 1 Pesek Road, Jurong Island, Singapore 627833, Singapore
b Department of Chemical and Biomolecular Engineering, National University of Singapore,

10 Kent Ridge Crescent, Singapore 119260, Singapore

Received 22 December 2006; received in revised form 8 May 2007; accepted 12 May 2007
Available online 21 May 2007

Abstract
Online monitoring of batch processes using multivariate statistical methods has attracted enormous research interests due to its practical
importance. In this paper, we focus on an important issue that continues to confound online batch process monitoring—run-to-run variations
that do not confirm to a normal distribution around a reference trajectory. Here, we show that a phase-based decomposition of the trajectory
offers a systematic way to overcome this challenge. In our approach, phase changes are detected online using Singular points in key variables.
Run-to-run variations among different instances of a phase are synchronized by using time warping. Finally, phased-based multivariate statistical
process control models are used to monitor the execution of the batch and detect abnormalities. This phase-based monitoring approach is robust
to run-to-run variations arising from changes in initial conditions and event timings as is illustrated using a well-known fermentation process
simulation.
© 2007 Elsevier Ltd. All rights reserved.

Keywords: Multi-stage process; Feature synchronization; Dynamic time warping; Dynamic PCA; Singular point

1. Introduction batch completes is obtained. A critical difficulty in this approach

Batch processing is the preferred mode in a number of
industries including chemical, specialty, pharmaceutical, and
semiconductor manufacturing. It has received increasing atten-
tion recently due to the need to cope with the uncertainty in a
globalized raw material supply network as well as high fluc-
tuations in market demand. For any batch process, successful
operation means producing quality products consistently, at min-
imum cost, in a safe manner while complying with ever stringent
safety and environment constraints. Realtime process monitor-
ing is essential to achieve this. Two different batch process
monitoring strategies can be broadly differentiated. The first
strategy adopts a closed-loop quality-control perspective and
aims to estimate the end-of-batch quality in realtime. Through
this, a direct indication of what would be achieved when the
∗ Corresponding author at: Departmentof Chemical and Biomolecular Engi-
neering, National University of Singapore, 10 Kent Ridge Crescent, Singapore
119260, Singapore. Tel.: +65 65168041; fax: +65 67791936.
E-mail addresses: doan xuan tien@ices.a-star.edu.sg (X.-T. Doan),
chergs@nus.edu.sg (R. Srinivasan).
is that since information about the future evolution of the tra-
jectory is not available, simplifying (and sometimes simplistic)
assumptions have to be made. The other strategy adopts a com-
pliance perspective and aims to ascertain that the ongoing batch
is progressing within a pre-determined normal operation zone.
In doing so, it is expected (without a guarantee) that all product
quality-, environment-, and safety-related constraints would be
met in an economical way at the end of the batch. This strat-
egy of minimizing deviations from a “golden batch” obviates
the problem associated with the lack of information about the
future evolution of the process. The compliance perspective has
therefore received the most attention in literature; however, the
two approaches can be integrated.
Owing to rapid advancements in sensor development and
application, hundreds if not thousands, of common process
variables can be measured online. While batch processes are
typically less instrumented than continuous ones, a substantial
amount of processing condition related measurements are usu-
ally available. Further, since each product is typically produced
many times, operations data from multiple similar batches are
also commonly available in many industries. Process historian

0098-1354/$ – see front matter © 2007 Elsevier Ltd. All rights reserved.
doi:10.1016/j.compchemeng.2007.05.010
 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
databases undoubtedly contain a great amount of information
about the process at hand, and can therefore serve as a valu-
able source of knowledge and information for real-time process
monitoring and product quality control, if suitably “mined”.
Multivariate statistical process control (MSPC) techniques in
general, and principal component analysis (PCA) in particular,
have been widely regarded as a promising approach for min-
ing control-relevant information from process history data. Its
successful applications have been reported in numerous process
industries (Kourti & MacGregor, 1995; Li, Yue, Valle-Cervantes,
& Qin, 2000; Lin et al., 2006; Zhao, Zhang, & Xu, 2006). Tra-
ditionally, MSPC has been applied to processes operating in a
“steady-state” wherein the originating signals can be considered
as statistically stationary—the signal properties do not change
with time. This requirement is not usually satisfied by batch
and fedbatch processes. Therefore, although MSPC studies date
back to the late 1980s (Qin, 2003), its application to batch pro-
cesses only began in the mid-90s after a series of landmark
papers by MacGregor and co-workers (Nomikos & MacGregor,
1995a,b,c), in which the multiway principal component analysis
(MPCA) approach was developed. Since then, the application
of MSPC approaches to batch process monitoring and quality
control has been studied extensively (e.g. Kourti, 2003b, 2005;
Ündey & Çinar, 2002; Ündey, Ertunç, & Çinar, 2003). However,
most of these approaches make a critical assumption—that devi-
ations in the batch profile are small. We illustrate this assumption
using a case study.
1.1. Injection molding process
Injection molding is a manufacturing process for making
parts from thermoplastic material. It is often used in mass-
production and prototyping for production of a wide variety of
parts ranging from small items such as bottle caps to bigger
parts such as entire body panels of cars. The process consists
of injection (or filling), packing-holding, and cooling stages.
Fig. 1 shows an illustration of an injection-molding machine.
Plastic material, usually in the form of pellets, are loaded into
the hopper on top of the injection unit and melted. During filling
Fig. 1. Schematic of an injection-molding machine (Lu et al., 2004).
231
Table 1
Online measurements in injection molding process
No. Variables
1 Cavity temperature (◦ C)
2 Nozzle pressure (bar)
3 Stroke (mm)
4 Hydraulic pressure (bar)
5 Plastication pressure (bar)
6 Back pressure (bar)
7 Cavity pressure (bar)
stage, the screw rotates forward and fills the mold cavity with
melt. After this, the packing-holding stage starts immediately,
and packs additional melt into the cavity under pressure to com-
pensate for the contraction due to cooling and solidification of
the polymer. This stage continues until eventually the gate at the
mold freezes, isolating the mold from the injection unit. Then
the cooling stage begins where the polymer inside the mold con-
tinues to solidify until suitable for discharge. At the same time
the screw moves backward and more melt is generated for the
next cycle. Lu and colleagues conducted experiments on a lab-
scale injection-molding process. Readers are referred to (Lu,
Gao, Yang, & Wang, 2004; Lu & Gao, 2005) for further details
of the experimental setup. Here, we use data from their exper-
iments for illustration. Table 1 shows the seven variables that
were measured online in their process.
1.2. Challenges in applying MSPC to batch processes
Fig. 2 shows the profile of one important variable – nozzle
pressure – in two batches (Run A and Run B) of the injection
molding process. Certain key characteristics of batch operation
are evident from this, including (1) significant batch-to-batch
variation, (2) non-stationarity of the signals, (3) landmarks in
the variable profile, and (4) multi-phase behavior.
The first two characteristics have received the most attention
in literature. The statistical stationarity requirement in MSPC
Fig. 2. Typical injection molding profiles showing location of Singular points
and run-to-run variation in timings.
232 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
Fig. 3. (a) Mean normal trajectory of nozzle pressure profiles and (b) deviation
of nozzle pressure from the mean profile during Run A and Run B.
approaches is usually satisfied by first defining a reference (aver-
age) trajectory, and considering the deviations in the trajectory
of the ongoing batch with-respect to the reference. It is typically
expected that the deviation from the reference trajectory would
follow a normal distribution. While this assumption is adequate
when there are small batch-to-batch variations, it is often not sat-
isfied when there are large variations, especially in the timings of
key events. Fig. 3 shows the reference trajectory calculated from
11 normal batches of the injection-molding process and the devi-
ations of Run A and Run B (both normal) from this reference.
As can be seen there, there are substantial, systematic deviations
from normality especially around key landmarks in the process,
which would lead to false positives during monitoring.
These deviations from normality stem from the fact that cor-
responding events in the different batches occur at distinctly
different times. If the corresponding events can be synchronized,
the trajectories can be warped onto one another to make their
lengths equal, using dynamic time warping (DTW), a method to
locally translate, compress, and expand a pair of signals in such a
way that the difference between them is minimized. More details
of DTW are described in Section 2.2. DTW is a versatile tech-
nique, however, it requires significant computational resources
and is inherently not suited for online application. Further, the
mapping of the corresponding events has been attempted pre-
viously only after the batch has completed. Monitoring can, in
such cases, therefore be done only in an offline sense. A robust
and systematic approach for dealing with batch-to-batch vari-
ation and non-stationarity in the context of MSPC online is
therefore required and is the key issue addressed in this paper.
Our approach is based on the fourth characteristic mentioned
above—multi-phase behavior.
More often than not, batch processes progress through
multiple phases which correspond to steps occurring in a
processing unit as a succession of operational and/or phe-
nomenological events such as physical operations, chemical
reactions, and microbial activities (Ündey & Çinar, 2002).
Each phase usually has its own characteristic dynamics and
hence deserves individual treatment (modeling, monitoring,
control). Three major physical phases can be differentiated
in the injection molding process—filling (in Run A, 0–90th
samples), holding-packing (91st–400th samples), and cooling
(401st–end of batch). The segment of the trajectory during each
phase could have different statistical properties as is evident in
Fig. 2.
The phase-based decomposition of the trajectory allows a
new perspective. In the multi-phase point-of-view, batch-to-
batch variation essentially means that there are variations in
the magnitude and duration of the phases. Dynamic events that
mark the beginning and end of the phase would not be time-
synchronized with the reference batch if there are significant
run-to-run variations. In Fig. 2, although the filling phase starts
at t = 0 in Run A and Run B, it completes at different times.
Similar observations can be made for other landmarks as well.
These variations could be due to endogenous or exogenous con-
ditions such as changes in raw materials and process operator’s
actions and are inherent to process operations. Evidently, a time-
based comparison of the current run with the reference trajectory
can lead to false-positives and false-negatives during monitor-
ing. Instead, the deviations in a phase should be considered in the
right context, by comparing it with the corresponding phase in
the reference trajectory. This is the approach propounded here.
A number of alternate approaches to this issue have been dis-
cussed in literature (Nomikos & MacGregor, 1995b; Ündey &
Çinar, 2002; Ündey et al., 2003). One solution is to artificially
cut of batch data, or add zeros, or repeat the last observations
to make batch trajectories equal (Gregersen & Jorensen, 1999;
Lennox, Hiden, Montague, Kornfeld, & Goulding, 2002; Zheng,
McAvoy, Huang, & Chen, 2001). This could lead to signifi-
cant loss of information (due to the discarded data) (Ündey &
Çinar, 2002) and the underlying correlations would be broken
(by the data manipulation) (Kourti, 2003a). More importantly,
they do not in anyway address the underlying reason for the
mismatch in timing of other dynamic features. Another solution
is the use of an indicator variable, which serves as a surro-
gate for time and can be used for synchronizing the trajectory.
The selected variable must be smooth, progress monotonically
in time, and have the same characteristics (starting-, ending-
values and other dynamic features) for all batches (Nomikos &
MacGregor, 1995b). Examples of possible indicator variables
are reaction extent (Neogi & Schlags, 2001), percent of reac-
tor volume decrease, and percent of substrate addition (Ündey,
Tatara, & Çinar, 2004). Ündey and Çinar (2002) discussed online
monitoring of multi-phase processes using PCA coupled with
an indicator variable. A shortcoming of this approach is that a
suitable indicator variable is not available in many processes,
including the ones considered here. Also, when indicator vari-
ables are used along with phase-based monitoring, the number
of phases that a batch can be divided into, is equal to the num-
ber of unique indicator variables that can be identified in the
process. Since usually very few, if any, indicator variables can
be identified in any process—the batch can at best be very
coarsely defined in this approach. The method proposed in this
work shares the same philosophy as the indicator variable-based
approach, but uses the more general concept of landmarks in key
variables to synchronize the trajectory.
 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
Fig. 4. Proposed  MSPC framework.
Other variants that share some similarity to the phase-based
monitoring approach proposed here have been reported by
Kosanovich, Piovoso, Dahl, MacGregor, and Nomikos (1994)
and Dong, McAvoy, and Wang (1996). However, both of
these studies only considered phases with fixed time length.
Muthuswamy and Srinivasan (2003) recognized that each phase
in a multi-phase fermentation process is physiologically differ-
ent from another. Consequently, they proposed a phase-based
supervisory control scheme including rule-based identification
of the current fermentation phase and phase-cognizant control
action. Taking a different approach, Lu and Gao (2004) reasoned
that process correlation remains more or less the same within an
operation stage and used K-means clustering to identify process
stages and build a sub-PCA model for each.
2. Phase-based batch monitoring framework
In this paper, we develop a phase-based MSPC (MSPC)
framework for realtime batch process monitoring. The term
“phase” here refers to a distinguishable segment of a batch (or
fedbatch) trajectory with clearly defined endpoints. Monitoring
is performed by comparing an online batch with a reference that
has been suitably annotated. Details of the reference generation
is described in Section 3.1. The proposed framework consists of
three elements, as shown in Fig. 4.
(1) Phase identification: through Singular point-based dynamic
feature synchronization in realtime.
(2) Trajectory alignment: to align the samples from the online
batch with the corresponding phase in the reference.
(3) Dynamic phase modeling: to represent the relationships
among the variables during a phase and detect deviations
if any.
Each of these elements is described in detail next.
2.1. Phase identification
The first step to phase-based monitoring is to detect phases
from online process measurements. In this work, we use Sin-
gular points for this purpose. Srinivasan and Qian (2005)
noted that information content is not homogenously distributed
throughout a signal. Some landmark points, termed Singular
points, in a signal contain more information about the dynamic
behavior. Examples of Singular points (SPs) include points of
discontinuities, inflection, trend changes, and local extrema.
Mathematically, a SP is a triplet (Γ, Ω, Ψ ), where Γ is the time
of occurrence of the SP, Ω the magnitude, and Ψ its type. Fig. 2
shows examples of SPs in nozzle pressure during two runs of
the injection molding process.
233
Because of their high information content, SPs can be
used for signal representation and segmentation (Bakshi &
Stephanopoulos, 1996; Mallat & Hwang, 1992), as well as sig-
nal synchronization and comparison (Srinivasan & Qian, 2005).
In this paper, SPs are used to decompose batch trajectories into
phases with homogenous properties.
A signal is characterized by an ordered list of SPs as is any
segment of the signal. Since a phase corresponds to a segment of
the batch profile, SPs can be used to robustly characterize phases.
The starting and ending of a phase is associated with observable
events, as discussed earlier. Observable events usually result in
SPs; thus the start of a phase can be flagged in realtime when the
corresponding SP is detected. Table 2 shows the SPs in the con-
text of the different phases in the injection molding process. As
can be seen there, the occurrence of SP5 flags the end of the fill-
ing phase and the beginning of the packing-holding phase. When
SP8 is detected, it is evident that this phase has completed and
the process is moving into the next stage of operation—cooling
phase. This linkage between phases and SPs can be used to detect
phase changes and switch phase-specific models.
SPs can be detected offline when the complete signal
trajectory is available (Srinivasan & Qian, 2005) or online
as the signal evolves (Srinivasan & Qian, 2007). A num-
ber of algorithms can be used for SP identification. For
example, Kaistha and Moore (2001) developed a method
based on template matching and used it to synchronize
simulated as well as industrial batch data. Srinivasan and
Qian (2005) used the robust first- and second-derivatives
of the signal to identify its SPs for signal synchronization
and comparison. Methods based on qualitative trend analy-
sis (Mauryaa, Rengaswamyb, & Venkatasubramanian, 2007;
Venkatasubramanian, Rengaswamy, Kavuri, & Yin, 2003),
curve registration (Ramsay & Silverman, 1997), as well as fuzzy
clustering (Abonyi, Feil, Nemeth, & Arva, 2005) have been com-
monly used identifying landmarks in time series. In this paper,
we detect SPs based on non-conformity of a sample to a linear
model of the current phase.
2.2. Trajectory alignment
Singular points enable the identification of the current phase
of an ongoing batch in real-time. For monitoring, further res-
olution of the time-scale within the ongoing phase is needed.
Specifically, it is necessary to locate the point in the reference
trajectory that corresponds to the last sample of the ongoing
batch, so that the current point can be scaled accurately. In this
work, trajectory alignment is performed using time warping.
DTW originates from speech recognition and is capable of
translating, compressing, and expanding two time series signals
(one called the reference and the other the test) in such a way that
the difference between them is minimized. Generally, there are
two classes of DTW methods—symmetric DTW and asymmetric
DTW. While the former treats the two signals equally and warps
both their time axes (to a new scale) to obtain the minimum
distance, the latter maps the time axis of the test signal onto that
of the reference. In this paper, the asymmetric DTW is used to
map the online signals to the reference trajectory.
234 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243

Let T(M × J) and R(K × J) denote two time-sampled tra- can then be transformed to the following dynamic programming
jectories of length M and K, which correspond to the test and problem:
reference signals, respectively. J is the number of variables. Let ⎧
i and j be the time indices of R and T trajectories, respectively. ⎨ DA (i − 1, j) + d(i, j)
⎪
1 ≤ i ≤ K. 1 ≤ j ≤ M. DTW maps T onto R by searching for DA (i, j) = min DA (i − 1, j − 1) + 2d(i, j) (2)
⎪
⎩
an optimal sequence F∗ of P points on the i–j plane such that a DA (i, j − 1) + d(i, j)
distance measure between T and R is minimized.
Mathematically, let where DA (i, j) is the minimum accumulated distance between
point (1, 1) and point (i, j).
F = {c(1), c(2), . . . , c(p), . . . , c(P)} The Itakura local constraint defines a different set of prede-
cessors (i − 1, j), (i − 1, j − 1), and (i − 1, j − 2) and results
be the series of mappings from T to R in a local slope in [ 1/2 2 ] (Itakura, 1975). The optimization
c(p) = [ i(p) j(p) ], 1≤p≤K problem in Eq. (2) then changes to:
⎧ ∗
The local distance between specific points in T and R is given ⎨ DA (i − 1, j) + d(i, j) or [∞ if condition A ]
⎪
by DA (i, j) = min DA (i − 1, j − 1) + d(i, j)
⎪
⎩
DA (i − 1, j − 2) + d(i, j)
d(i, j) = R(i) − T(j) (3)
and the global distance between signals T and R is where, DA (1, 1) = d(1, 1) and condition A∗ indicates that the

P predecessor of point (i − 1, j) is the point (i − 2, j).
d(c(p)) · w(p) Global constraints define the subset of the total search space
p=1 for finding the optimal path. These are motivated by the fact
D(T, R) = that a wide search space is expensive, in terms of both com-

P
w(p) putation time and storage space. Band global constraint is a
p=1 typical global constraint and limits the maximum deviation of
the optimal path from the linear one from (1, 1) to (K, M) to a
where w(p) are weighting coefficients, which are set to 1 in this pre-specified amount, B.
work. The optimal warping is then given by Endpoint constraints ensure that the endpoints of T and R
match
F∗ = argminF [D(T, R)] (1)
c(1) = [ 1 1 ], c(P) = [ K M] (4)
Constraints are needed to reduce the search space of the align-
ment. These are motivated by physical considerations, to avoid More details of the DTW algorithm can be found in Sankoff and
excessive compression or expansion, accelerate the calculation, Kruskal (1983).
or other problem-specific limits on the alignment. Local con- DTW results in a globally optimal mapping of T to R. It has
straints determine local features for each point. For example, the been widely applied for trajectory alignment of batch processes
Sakoe–Chiba local constraint allows a point (i, j) in the grid to (e.g. Gollmer & Posten, 1996; Kassidas, MacGregor, & Taylor,
be reached from points (i − 1, j), (i − 1, j − 1), and (i, j − 1) 1998). However, it is not suitable for online application because
(Sakoe & Chiba, 1978). The optimization problem in Eq. (1) (1) the endpoint constraint in Eq. (4) cannot be specified for

Table 2
Singular points in nozzle pressure profiles
SP Run A (20 ms, bar, e/s/t) Run B (20 ms, bar, e/s/t) Stage Observable event

SP1 (1, −5, s) (1, −3, s) Filling Batch starts and filling begins with abrupt increase
in pressure
SP2 (35, 267, t) (30, 312, t) Filling Nozzle pressure attains designed value for filling
phase
SP3 (79, 276, t) (50, 334, t) Filling Pressure increase to inject additional melt into the
cavity
SP4 (85, 394, e) (54, 473, e) Filling Pressure reaches maximum
SP5 (108, 151, s) (75, 150, s) Filling → packing-holding Filling phase ends and packing-holding phase starts
SP6 (384, 150, s) (354, 151, s) Packing-holding Packing-holding phase completes and nozzle starts
being retracted (into the molding)
SP7 (404, 13, e) (371, 13, e) Packing-holding Pressure reaches minimum
SP8 (418, 30, s) (388, 33, s) Packing-holding → cooling Nozzle retraction is done and cooling phase and
plastication begin
SP9 (748, 25, s) (713, 27, s) Cooling Plastication phase completes
SP10 (1194, 1, s) (1164, 1, s) Cooling Cooling phase ends and batch finishes

e: extrema; s: discontinuity; t: trend change.

 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243 235

the ongoing batch since the corresponding point in the reference length. d is a time lag that is used to capture the serial correlation
batch is not know a priori, and (2) the dynamic program has to be in the process.
solved for every sample which makes its computationally very The corresponding covariance matrix Si for the time-lagged
expensive in both memory and time. In the current context of data is
synchronizing a phase of the ongoing batch with that of the ref-
erence, the global optimality criteria is not a critical requirement (Xd )T (Xd )
Si = (7)
since the optimal assignment at each time point is not physically K−d−1
significant nor necessary in practise. An approximate identifi- The average covariance matrix Savg for I batches is given by
cation of the corresponding point in the reference trajectory is
sufficient and can be performed efficiently using the extrapola- (K − d − 1)Ii=1 Si
tive time warping (XTW) algorithm proposed by Srinivasan and S avg
= (8)
I(K − d)
Qian (2005). The XTW algorithm is a greedy search modifi-
cation of DTW that optimizes each point locally. In contrast to Solving the eigen-decomposition of the covariance matrix Savg
DTW’s backward search (see Eq. (3)), XTW proceeds based on a and retaining a principal components results in the DPCA model
forward search and considers three possible successors for point of the batch process.
(i, j)— (i + 1, j), (i + 1, j + 1), (i + 1, j + 2). This transforms
Eq. (3) to:
⎧ ∗ ∗
⎨ DA (i, j) + d(i + 1, j) or [∞ if condition B ] j = j
⎪
∗
DA (i + 1, j ) = min DA (i, j) + d(i + 1, j + 1) j∗ = j + 1 (5)
⎪
⎩ ∗
DA (i, j) + d(i + 1, j + 2) j =j+2

with initial condition DA (1, 1) = d(1, 1). Condition B∗ indi- Like in PCA, Hotelling’s T 2 is commonly employed as a
cates that the predecessor of point j ∗ is j. Thus, the decision in monitoring index in DPCA as well
real-time to locate the corresponding point for i is based only on
three comparisons: to increase j by 0, 1, or 2. Further, XTW also (Tk )2 = (X(k))T Pa −1 T
a Pa X(k) (9)
obviates the end-point constraint of DTW (Eq. (4)) and makes
it well-suited for online time warping. We therefore use DTW where X(k) = [ (x(k))T (x(k − 1))T · · ·(x(k − d))T ] is the
for offline trajectory synchronization and XTW online. time-lagged vector of the current measurement x(k), Pa the load-
Once the corresponding point in the reference that should be ing matrix containing a loading vectors, and  a diagonal matrix
compared with the current sample from the ongoing batch has containing the a principal components.
been located, the online is normalized based on this. The phase- The control limit Tα2 can be approximated by means of the
based synchronization ensures that the variation of the ongoing F-distribution
batch from the reference would follow a normal distribution a(K − d − 1)(K − d + 1)
when the batch proceeds normally. To detect abnormalities then, Tα2 = Fa,K−d−a,α (10)
(K − d)(K − d − a)
any MPSC approach can be used. In this work, we have used
dynamic PCA. where α is the confidence limit. We have used α = 95% in this
study.
2.3. Dynamic phase modeling In the following section, we summarize how the phase identi-
fication, trajectory alignment, and dynamic phase modeling are
Dynamic PCA (DPCA) is an extension of PCA to the realm brought together for online monitoring in the  MSPC approach.
of dynamic processes with serial correlation. Ku, Storer, and
Georgakis (1995) proposed the DPCA and Chen and Liu (2002) 3.  MSPC implementation
first applied it to monitor batch processes. Mathematically,
DPCA starts with forming a time-lagged window for each of Like any MSPC approach,  MSPC requires the develop-
the batches in the reference database ment of statistical models offline which are then used for online
⎛ T T T ⎞ monitoring. We first explain how this reference trajectory is
(xi (d + 1)) (xi (d)) ... (xi (1)) constructed.
⎜ ⎟
⎜ (xi (d + 2))T (xi (d + 1))T . . . (xi (2))
T ⎟
⎜ ⎟
⎜ ⎟ 3.1. Generation of phase-based reference model
⎜ .
.. .
.. .
.. ⎟
Xid = ⎜ ⎟(6)
⎜ ⎟
⎜ . . . ⎟ Fig. 5 illustrates the offline modeling in the proposed 
⎜ .. .. .. ⎟
⎝ ⎠ MSPC approach. The following are the key steps:
T T T
(xi (K)) (xi (K − 1)) . . . (xi (K − d))
(1) Let there be I normal batches in the historical database.
where x(k) = [ x1,k x2,k · · · xJ,k
T
] is the J-dimensional Denote one of them, that is representative of the average
observation vector at time k from the ith batch, and K the batch run, as the golden batch.
236 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
Fig. 5. Reference model development in  MSPC approach.
(2) Select one are more key variables that reflect the important
phases and phase changes.
(3) Identify SPs in the profiles of the key variables in the golden
batch. Shortlist the SPs that correspond to phase changes.
(4) Segment all the J variables in the golden batch into phases
based on the time of the occurrence of the shortlisted SPs.
(5) Identify corresponding SPs for the remaining I − 1 nor-
mal batches, and segment the training batches into phases. I
training sets are now available for each phase, but these sets
would be of different durations.
(6) For each phase, synchronize the length of the I − 1 training
sets with that of the golden batch by asymmetric DTW, using
the latter as the reference.
(7) For each phase, develop a MSPC model using the I equi-
length training sets. Calculate the control limit Tα2 for the
phase as well.
The golden batch, the shortlisted SPs, and the MSPC models
for the different phases together form the aggregate phase-based
reference model. This aggregate model can be used for online
monitoring as described below.
3.2. Online implementation
The procedure for online monitoring in the  MSPC
approach is outlined in Fig. 6.
(1) Obtain new measurement x.
(2) Check if x is a SP using the SP identification algorithm. If
x is a SP, compare with the SPs in the reference model.
(a) If a matching SP is found in the reference model, flag a
phase change and retrieve the MSPC model for the new
phase.
(b) If a matching SP is not found in the reference model,
calculate T 2 statistic for the key variable and compare
with Tα2 . Announce a fault if the control limit has been
exceeded.
(3) If x is not a SP, using the reference trajectory of the cur-
rent phase, identify the point that corresponds to x using
XTW. Scale x using the mean and standard deviation at the
corresponding point in the reference trajectory.
(4) Construct a time-lagged data matrix using the previous d
scaled observations.
(5) Evaluate the T 2 statistic using the scaled measurement on
the current MSPC model. Compare the obtained T 2 statistic
with its control limit and announce a fault if exceeded.
(6) Go back to step 1 and process the next measurement.
Next, we illustrate the above algorithms using the injection
molding process described in Section 1.1.
3.3. Illustration: online monitoring of injection molding
process using MSPC
The injection modeling process has well defined phases as
described earlier and is therefore well suited for MSPC. We use
data from nine normal batches to develop the aggregate model.
Their batch lengths varied from 1164 to 1194 samples.
(1) Run A, shown in Fig. 2 with a length of 1194 samples was
selected as the golden batch.
(2) Of the seven online measurement available, nozzle pressure
was selected as the key variable to detect phase changes.
(3) A total of 10 SPs were identified in nozzle pressure during
Run A as shown in Fig. 2 and Table 2. Of these SP5 and SP8
are used to flag phase changes.
(4) All the seven variables during Run A were segmented into
three phases, filling, packing-holding, and cooling, during
[1 108], [109 418], and [419 1194] samples, respectively.
(5) The other eight batches in the historical database were sim-
ilarly analyzed. The time of occurrence of the SPs had a
variance of about 13 samples between the training batches.
One training run, Run B, shown in Fig. 2 had a duration of
1164 samples. Its SPs were identified as tabulated in Table 2.
 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243 237

Fig. 6. Algorithm for online supervision by  MSPC approach.

From this, the duration of the three phases in this case were
calculated as [ 1 75 ], [ 76 388 ], and [ 389 1164 ] sam-
ples, respectively.
(6) Each phase was individually synchronized using asymmet-
ric DTW with the segment from Run A as the reference and
that from the other historical batches as the test. Fig. 7 shows
the effect of time warping Run B. As can be seen there, as a
result, the key events in Run A (golden batch) and Run B are
now synchronized. Similar time warping was performed for
the other seven normal batches in the historical database.
(7) Using the equi-length phase data obtained after time warp-
ing, DPCA models were built for each phase. Three PCs
were retained in each case and captured 58%, 70%, and
61% of the variance for the three phases, respectively. T 2
statistics and 95% control limit were also determined.
These three DPCA models along with Run A and its SPs are
used as the aggregate reference model to monitor the injection
molding process. Results from one such monitoring run, hence-
forth called the test, is described next. Fig. 8 shows the profile
of variable 6, back pressure, during this run.
Online samples for the seven variables were collected. A
check for Singular points is conducted on the key variable,
nozzle pressure. Initially the process starts in the filling phase.
At t = 353 sample, a SP is detected and found to match SP5
in Run A. This indicates that the process has moved to the
packing-holding phase and the corresponding DPCA model is
subsequently used for monitoring. At t = 371 sample, the T 2
statistic jumps beyond its control limit and a fault is flagged as
shown in Fig. 9b. This corresponds to an abnormal spike in the
back pressure at t = 371 sample that can be observed in Fig. 8.

Fig. 7. Phase-based time warping of Run B to golden batch Run A during

reference model generation. Fig. 8. Profile of back pressure during test run.
238 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
Fig. 9. Monitoring of test run in injection molding process by (a) DPCA, and
(b)  MSPC approaches.
The process returns to normal subsequently and is reflected by
the T 2 statistic falling below the control limit at t = 380 sam-
ple. The cooling phase is flagged at t = 388 sample (SP8 ) and
the corresponding DPCA model is used then on. Spikes in back
pressure occur again at t = 713, 1119, and 1162 samples and
are flagged as abnormalities by the model. The batch then ends
at t = 1164 sample.
The classical monolithic DPCA approach was also tested on
the same run. During model development, the duration varia-
tions among the historical batches was resolved by cutting-off
all the batches to the minimum common length—1164 samples.
A time lag of d = 3 was selected for the DPCA, and a three
PC model that captured 52% of the variance was developed.
T 2 statistics and 95% control limit are used for monitoring. As
shown in Fig. 9a, a false positive is flagged at t = 354 s after the
process has moved to the packing-holding phase. This is due to
the mismatch of the phase switch timings between the golden
batch and the test run. No other alarms are flagged by this model
even though disturbances occur in the back pressure as described
above. These false positive and false negatives highlight the need
for phase-based models.
4. PenSim case study
A fed-batch penicillin cultivation process, is used to illus-
trate the proposed  MSPC framework. Penicillin together with
other antibiotics have had major beneficial effects on human
and animal health (Demain, 2000). As a result, the production
of such secondary metabolites has received extensive attention
from both academia and industry (Atkinson & Mavituna, 1991).
In industry, penicillin is commonly produced by fermentation of
filamentous microorganisms. It is known that the target product,
the antibiotic is produced usually after cell growth has slowed
down (Demain, 2000). Hence, the cultivation process is com-
monly carried out in two stages: growing the cells in batch
mode followed by penicillin synthesis in fed-batch mode. For its
multi-phase, non-linear and discontinuous nature, the penicillin
Table 3
Variables used in monitoring PenSim
No. Variables
1 Aeration rate (L/h)
2 Agitator power (W)
3 Substrate feed rate (L/h)
4 Substrate feed temperature (K)
5 Dissolved oxygen concentration (% saturation)
6 Culture volume (L)
7 Carbon dioxide concentration (mmol/L)
8 pH
9 Temperature (K)
10 Generated heat (kcal/h)
fermentation process was selected to demonstrate the advantages
of the proposed  MSPC framework.
A process simulator for the fed-batch penicillin fermentation
process, known as PenSim, was developed by Birol, Ündey,
and Çinar (2002) to provide a testbed for several applications
including batch process monitoring methods (Lee, Yoo, & Lee,
2004a,b; Ündey et al., 2004). The simulator, which is based
on a mechanistic model proposed by Bajpai and Reuss (1980),
captures the effect of a number of key variables such as pH, tem-
perature, concentrations of biomass, penicillin, carbon substrate
under various operating conditions. As pH and temperature
are critical to penicillin quality and quantity, a closed-loop
proportional-integral-derivative (PID) control system for these
variables are implemented in PenSim. Alternatively, pH control
can be implemented by adding concentrated acid (3 M) or base
solution in an on/off fashion when the PID controller is turned
off. As mentioned previously, the process typically consists of
two stages including a biomass growth stage and a penicillin pro-
duction stage. To optimize the amount of penicillin produced,
the first stage is carried out in batch mode and the second in fed-
batch mode with glucose being added continuously. PenSim can
also simulate a number of faults including step and ramp changes
in aeration rate, agitator power and substrate feed flow rate. In
this study, we monitor the 10 variables shown in Table 3. The
four faults shown in Table 4 are studied.
4.1. Reference model building
To generate the reference model that will be used subsequent
for model development, 14 batches of data were generated. Ini-
tial conditions and set points for each batch were randomly
Table 4
Faults in PenSim
Scenario Description Occurrence time (sample)
1 Normal operation with varying NA
initial conditions
2 15% step increase in substrate 160–end
feed flow rate
3 15% step decrease in substrate 160–end
feed flow rate
4 15% step decrease in agitation 20–40
power
 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
selected in the range specified by Lee et al. (2004a). The dura-
tion of the batches varied between 760 and 840 samples with a
standard deviation of 25 samples. The variables were sampled
every 0.5 h. It was observed that the occurrence of the phase shift
in each batch is around 86th–92nd samples. These 14 batches
were used to form the training set for both DPCA as well as 
MSPC approaches.
For DPCA modeling, all training batches need to be of the
same length. For this, the training data were cut-off to the longest
common length of 760 samples. Consequently, the training data
forms a 3D (batch × time × variable) matrix, from which the
mean and standard deviation along the batch dimension were
evaluated. These are subsequently used for scaling of the training
data. DPCA algorithm as presented in Chen and Liu (2002)
was then applied with time lag d = 2 samples. Six PCs were
retained, which together captured 90% of the total variance of
the training data. Ninety nine percent control limit for T 2 statistic
was also evaluated. The resulting monolithic model was used for
monitoring.
For  MSPC modeling, the substrate feed rate and pH were
selected as key variables since their dynamic characteristic was
deemed to be representative of the process. Fig. 10 shows the
SPs that were detected in one of the training batches. As can
be seen, six SPs were identified for each training data set. The
first and the last ones corresponding to the start and the end of
the batches, were identified in both pH and substrate feed rate
measurements. The SP at t = 92nd sample marks the transition
from the batch to the fed-batch mode, can be only detected in
the substrate feed rate. Other SPs, which characterize signifi-
cant process dynamics, can be seen in the pH profile. These SPs
correspond to biological and operational changes in the process
(Doan, Srinivasan, Bapat, & Wangikar, 2007). Due to batch-to-
batch variations in initial conditions as well as batch duration,
the corresponding SPs occur at different times, as much as 80
samples for the last SP (i.e. batch duration) and 8 samples for
the other SPs. Using the SPs identified, each training data set
was divided into five phases as shown in Fig. 10. The length of
the five phases varies from run to run. Consequently, the training
Fig. 10. SPs detected in pH (top) and in substrate feed rate (bottom) of a typical
training batch.
239
data for each phase also has unequal length (duration). There-
fore, one of the batches with batch length = 800 samples was
selected as the golden batch and other normal batches mapped
to it. The Singular points in the golden batch occur at t = 1,
77, 88, 90, 108, 800 samples. Asymmetric DTW with Itakura
local constraint and band global constraint B = 60 was applied
to equalize the time lengths of the 3D matrices for each phase.
For each length-equalized data matrix, phase mean and stan-
dard deviation were evaluated and used for scaling. The scaled
data was used for developing phase-based statistical models. As
explained earlier, any PCA variant can be used in the proposed
method. In this work, the type of model for each phase was
decided based on the length of the phase. Multiway PCA mod-
els were used for sharp transitions whose duration is less than 5
samples, PCA models for phases that are less than 50 samples
long, and DPCA models with time lag d = 2 samples for longer
phases. In each model, six PCs were retained, capturing more
than 90% of the total variance. 99% T 2 control limits were also
evaluated for each of the phases.
4.2. Process monitoring
4.2.1. Scenario 1: normal operation
A new batch representing normal operation was generated for
testing purpose. The batch duration was 760 samples, initial sub-
strate concentration 18 g/L, and all other conditions randomly
selected in the same range as the training batches.
Fig. 11 shows the results of monitoring this batch using the
DPCA and  MSPC approaches. In DPCA monitoring, online
measurements were first scaled using the mean and standard
deviation of the reference batch. After scaling, the current mea-
surement and two most recent ones (d = 2 samples) were used
to form a lagged measurement, reflecting the ∼ 1 h time constant
of the process. T 2 statistic was then evaluated using the DPCA
model built perviously. The DPCA monitoring result shows that
(Fig. 11a), initially the batch progresses normally until the 88th
sample. At that time, the T 2 statistic exceeds its 99% control
limit, indicating a fault. It remains in alarm status till t = 93
Fig. 11. T 2 statistic during online monitoring of Scenario 1 using (a) DPCA,
and (b)  MSPC models.
240 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243

sample when it returns to normal (i.e. below the control limit)

and remains till the batch completes at 760 samples. Clearly,
this is a false positive because the batch proceeds as per normal
operation.
In comparison, the  MSPC (Fig. 11b) showed no such
abnormality. Six SPs were detected in this scenario at t = 1,
82, 94, 96, 116, 760 samples. These differences in the time of
the SPs in this scenario vis-a-vis the reference batch is due to
differences in the initial conditions. Specifically, an increase in
the initial substrate concentration for the test batch means that
the microorganism needs more time to utilize the available glu-
cose. This in turn delayed the transition from one phase to the
next and hence results in an overall elongation of all the phases
(except the last SP, which corresponds to the batch duration pre-
specified by the user) as observed. Despite these differences, the
proposed method synchronizes automatically for the variation
in the phase lengths via online SP identification, and correctly Fig. 12. T 2 statistic during online monitoring of Scenario 2 using (a) DPCA,
switches to the right phase model at the right times.Then for each and (b)  MSPC models.
online sample, XTW determines the optimal matching point in
the reference trajectory of that phase. This matching point is SP mismatch is calculated. Since the corresponding T 2 statistic
used for scaling the online measurement and T 2 statistic eval- exceeds the 99% control limit, a fault is announced. This demon-
uated using the corresponding phase’s  MSPC model. The strates the advantage of characterizing a process trajectory using
proposed approach does not result in any excursions outside SPs. A Monte Carlo study was also performed by varying the
the 99% control limit, indicating normal operation from start magnitude of the fault (between 5% to 25%) and the time of
to end of the batch. Particularly, during t = 88–93 samples, the its occurrence (160–560 sample). In 10 different runs,  MSPC
batch is correctly identified to be in the second phase. Hence, detected the fault in every case; however DPCA was successful
the second  MSPC model, obtained previously by modeling in only 2 cases where the fault magnitude was at least 20%.
samples from t = 77 to 88 in the training batches, is used for
monitoring. This illustrates the batch-to-batch variation problem 4.2.3. Scenario 3: step decrease in glucose feed rate
and highlights the need for the SP-based phase synchronization. In Scenario 3, another test batch with nominal initial condi-
The conventional DPCA approach, which does not use such tions was generated. A 15% step decrease in glucose feed rate
synchronization inadvertently compares the online data during was introduced from t = 160 sample till the end of the batch.
t = 88–93 samples with the training data at the same time loca- The result from DPCA and  MSPC are shown in Fig. 14. Both
tion (t = 88–93 samples), which maps to the third and fourth DPCA and  MSPC approaches detect the 15% step decrease
phases in the reference batch, and results in false positives. in glucose feed rate without any significant delay (two samples).
However, the DPCA also flags another fault previously, around
4.2.2. Scenario 2: step increase in glucose feed rate t = 80 sample. This false positive is a minor excursion where
In Scenario 2, a test batch was generated starting with nominal the T 2 statistic exceeds the 99% control limit for five samples
initial conditions as in Birol et al. (2002). At t = 160 sample till
the end of the batch, a 15% step increase in glucose feed rate was
introduced. Both DPCA and  MSPC approaches were applied
for online monitoring. The T 2 statistic from the DPCA model
is shown in Fig. 12a and that from the  MSPC approach in
Fig. 12b.
Fig. 12 shows that the conventional DPCA approach could
not detect the 15% step increase in the glucose feed rate which
was introduced from t = 160 sample. Fig. 13 shows the profile
of the pH and substrate feed rate during this run. Note that the
15% step increase in the glucose feed rate is significant and
visible in both the profiles, yet the DPCA completely misses the
fault.
On the other hand,  MSPC detects the fault at t = 160 sam-
ple based on the unexpected SP at that location. Fig. 13 shows the
normal SPs as well as the unexpected SP identified for this batch.
This SP (160 sample, 4.995, 0.0493 L/h, sharp change) is clas-
sified as abnormal because a sharp change SP is not expected
at that stage of operation. Therefore, a residual based on the Fig. 13. pH (top) and substrate feed rate (bottom) profiles during Scenario 2.
 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
Fig. 14. T 2 statistic during online monitoring of Scenario 3 using (a) DPCA,
and (b)  MSPC models.
from t = 80 to 85 samples due to batch-to-batch variation, as in
Scenario 1. However, such nuisance alarms can deter the oper-
ator from taking corrective actions when a real fault occurs, as
is the case here.
In contrast, the  MSPC detects only the 15% step decrease
in glucose feed rate at t = 160 sample; no other faults are
reported. Lee et al. (2004a) also studied this fault using multiway
PCA (MPCA) with variable-wise unfolding and time-varying
covariances and compared their modified MPCA model with the
conventional MPCA. Although both conventional and modified
MPCA in that study detected the fault, the detection delay var-
ied ranged from 40 to 200 samples, which is significantly longer
than that from either DPCA or  MSPC approach. In addition,
both the MPCA approaches in Lee et al. (2004a) seem to have a
false positive around the t = 80th sample as in our study. This
shows that the false positive issue due to batch-to-batch varia-
tion is a recurring problem and one that can be addressed by our
 MSPC approach.
4.2.4. Scenario 4: step decrease in agitation power
Another test batch with duration of 830 samples (and other
nominal initial conditions) was generated. A 15% step decrease
in agitation power was introduced from t = 20 sample to t = 40
sample. The reduction in agitation lowers mass transfer activ-
ity in the fermenter leading to a decrease in dissolved oxygen
level and consequently reduced biomass growth. Fig. 15 shows
the online monitoring results from the DPCA and  MSPC
approaches. As can be seen, the batch having duration of 830
samples started and progressed under normal operation. The
fault is detected by both DPCA and  MSPC as soon as it
occurs. These results are also in line with those of the modified
MPCA of Lee et al. (2004a).
5. Discussion
Conventional MSPC approaches for online monitoring of
batch processes suffer from a major limitation since they do
241
Fig. 15. T 2 statistic during online monitoring of Scenario 4 using (a) DPCA,
and (b)  MSPC models.
not explicitly account for changes in process dynamics from
one phase to another during the batch run. This issue is accen-
tuated when run-to-run variations occur between batches as is
common in many batch processes including fermentation. When
batch dynamics are not accurately captured in a MSPC model,
inaccuracies result during monitoring—either false alarms (false
positive) or missed detection (false negatives).
In this work, we have proposed a unified solution to this
problem. Our approach recognizes that a batch can be decom-
posed into different phases—each having different dynamics.
Each phase in a batch could be of different length and start
and end at a priori unknown times. Also, the duration of the
same phase could be different in different runs due to run-to-run
variations for instance in the initial conditions. The  MSPC
approach decomposes online batch monitoring into a phase iden-
tification problem and a phase monitoring one. The first is solved
using Singular points – landmarks in key variables – that presage
the beginning of any phase. Since the occurrence of a phase is
detected by a SP, the proposed method is inherently robust to
run-to-run variations in duration of a phase— whenever a Sin-
gular point occurs, the corresponding phase will be detected. The
list of SPs in the reference batch map to the normal sequence of
phases. Any deviation in the list of SPs observed online thus flags
a potential abnormality which can be confirmed using univariate
hypothesis testing on the SP. The use of SPs on key variables for
synchronizing trajectories is thus a generalization of the indi-
cator variable technique (Nomikos & MacGregor, 1995b) used
with DTW. In contrast to the indicator variable, the proposed
approach does not require the key variable to be monotonic.
Any variable that significantly correlates to phase changes can
be used as a key variable. Further, multiple variables can be used
if a single variable does not map to all phase changes. Thus,
the process can be divided into as many stages as is physically
meaningful, without any constraint on the phase length, number
of phases, or the availability of a suitable indicator variable.
Abnormality during the execution of a known phase is iden-
tified by phase monitoring. MSPC models specific to the phase
242 X.-T. Doan, R. Srinivasan / Computers and Chemical Engineering 32 (2008) 230–243
are developed from historical data. The dynamics during the
phase are captured by the time-varying mean and standard devi-
ation of the phase’s reference trajectory. When a new online
sample becomes available, it is synchronized with the reference
through time warping. This ensures that the sample is compared
with the corresponding point in the reference, thus accounting
for run-to-run variations in phase execution. The online data
after such normalization is used for phase monitoring. The 
MSPC approach does not place a limitation on the actual mod-
eling scheme—any MPSC approach can be used. In the case
study in Section 4, PCA, multiway PCA, and DPCA were used.
However, other variants of PCA and PLS can be used as well.
The latter is particulary useful for monitoring product quality
and is the focus of our current research.
The key benefits of the  MSPC approach arise from the
individual models deployed for each phase, rather than a mono-
lithic one for the whole batch. The control limits for detecting
deviations within a phase can be tighter since only dynamics
appropriate to a phase is represented. This improve sensitivity
to faults—both false positives and false negatives are reduced
and justifies the extra effort required in developing the multiple
models.
Acknowledgements
The data on injection molding experiments used in this study
were kindly provided by Lu and colleagues.
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