Energy 183 (2019) 776e787

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Energy
journal homepage: www.elsevier.com/locate/energy

Energy performance analysis of continuous processes using surrogate

models
Benedikt Beisheim a, *, Keivan Rahimi-Adli a, Stefan Kra
€mer b, Sebastian Engell c
a €ln, Germany
INEOS Manufacturing Deutschland GmbH, Alte Strasse 201, 50769, Ko
b
Bayer AG, Engineering & Technology, 51368, Leverkusen, Germany
c €t Dortmund, Emil-Figge-Str. 70,
Department of Biochemical and Chemical Engineering, Process Dynamics and Operations Group, Technische Universita
44221 Dortmund, Germany

a r t i c l e i n f o a b s t r a c t

Article history: Energy intensity is a commonly used key performance indicator (KPI) for the energy performance of
Received 28 October 2018 production processes and often serves as an Energy Performance Indicator (EnPI). The energy perfor-
Received in revised form mance of a process depends on a variety of factors like capacity utilization, ambient temperature and
13 May 2019
operational performance. Understanding the influence of these factors on the relevant KPI or EnPI helps
Accepted 24 May 2019
Available online 18 June 2019
to distinguish between influenceable and non-influenceable contributions and to identify the
improvement potential. By describing the best historically observed performance as a function of the
non-influenceable factors, valuable information on the efficiency of the current operation of a plant and
Keywords:
Energy performance indicators
the improvement potential is provided to plant managers and operators. In this contribution, a method is
Energy baseline proposed to identify a surrogate performance model for the attainable energy performance considering
Energy management systems the relevant factors. The modeling method is based solely on the evaluation of historical process data and
Surrogate models employs a novel combination of known surrogate modeling techniques using clustering, model fitting
Process monitoring and model simplification by backward elimination. The method is applied to real process data of a large
industrial production plant and the use of the model for process performance monitoring and reporting
in accordance with energy management system requirements is illustrated and discussed.
© 2019 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).

1. Introduction
1.1. Evaluation of the energy performance of industrial processes
The industry in Europe faces enormous challenges regarding
productivity and competitiveness. In the chemical industry, sig-
nificant investments in new production plants are made outside of
Europe in countries with lower prices of feedstock and energy [1].
This trend is expected to continue and these new plants are often
highly efficient, while the plant inventory is relatively old in
Europe. In addition, companies have to respond to the political and
societal pressure asking for a more sustainable production. Thus,
the European process industry has to increase its energy efficiency
to compete with other regions in the world and to comply with
* Corresponding author.
E-mail addresses: benedikt.beisheim@ineos.com (B. Beisheim), keivan.rahimi-
adli@ineos.com (K. Rahimi-Adli), stefan.kraemer@bayer.com (S. Kr€
sebastian.engell@tu-dortmund.de (S. Engell).
goals that are defined on the societal level, e.g. the reduction of the
carbon footprint.
In Germany, the problem of the competitive disadvantage for
energy intensive industries caused by high energy prices due to the
energy transition was addressed by a reduction of levies under
certain prerequisites [2]. As one of these prerequisites, energy
intensive companies need to operate a certified energy manage-
ment system according to ISO 50001:2018 [3] or EMAS [4]. Certified
sites or companies commit themselves to continuously enhancing
the environmental and energy performance. Morrow and Rondi-
nelli [5] point out that the introduction of environmental man-
agement systems is motivated by the desire to improve the
performance beyond regulatory compliance. However, the attri-
bution of improvements to the adoption and certification of man-
agement systems is difficult. Poksinska et al. [6] point out that
management systems can be used as a toolbox for environmental
performance enhancements but that the certification alone is
insufficient.
amer),
ISO 50001:2018 demands the use of energy performance in-
dicators (EnPI) which have to be compared with an energy baseline.

https://doi.org/10.1016/j.energy.2019.05.176
0360-5442/© 2019 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
 B. Beisheim et al. / Energy 183 (2019) 776e787 777

Nomenclature Pð,Þ Probability

Pi ith percentile
Symbol Explanation PT Pretreated
AIC Akaike information criterion Rj Set of points for the identification of the
BDP Best demonstrated practice representative point
b Base function r Representative point of the cluster
Cj Set of points in cluster S Subset of active basis functions
c Cluster center S Number of selected basis functions
c Continuous state SU Maximum number of allowed basis functions
d Discrete state Tamb Ambient temperature
EnB Energy baseline Tref Reference temperature
EnPI Energy performance indicator t Time
f Function U Data matrix
i Counting variable U Loose bound for numerical optimization
j Counting variable ut Vector of states at time t
KPI Key perfomance indicator u Data value
MILP Mixed-integer linear program ub Upper bound
MIQP Mixed-integer quadratic program V c Domain of continuous states
NP Non-deterministic polynomial time V d Domain of discrete states
OIP Operational improvement potential Xij ijth entry of the transformed input data matrix
OLR Ordinary least square regression xi Pretreated and scaled data vector
UV Unit variance y Output variable
B Set of basis functions z Data point
E Energy b Regression factor
Fk Model error ratio g Backward elimination error threshold
H Stationarity condition ε Model error
k Counting variable m Mean
lb Lower bound s Standard deviation
m_ P Production rate F Objective function
N Number of data points u Cluster weight
n Number

The indicator and the baseline can be chosen by the users of the
management systems. As a result, a variety of indicators and
baselines are used. A major challenge is that the performance of
production processes is rarely constant as ambient conditions,
feedstock quality, throughput and the maintenance status of the
processes vary over time. The influence of these variations on the
process performance must be understood for a meaningful analysis
of the effect of measures to improve the energy efficiency, both for
long term analysis (changes of the performance due to production
levels) and for short term analysis of the improvement potential
under certain conditions as e.g. the outside temperature.
Using the ambient temperature as an illustrative example it can
be seen that a single influencing factor can have different and
contradictory effects on process performance. On the one hand, low
temperatures have a negative influence on the energy demand of a
process since low temperatures increase the heat loss through
pipes and very low temperatures even require heat tracing. On the
other hand, low ambient temperatures decrease the energy de-
mand in cooling water production and absorption processes
perform better at lower temperatures.
The knowledge of these factors and their influence on the pro-
cess help to explain performance deviations of the processes and
consequently to identify if fluctuations are induced by non-
influenceable external disturbances or are due to sub-optimal
operation. The minimization of the duration of periods of sub-
optimal operation improves the efficiency, the economical perfor-
mance and the environmental footprint of the processes.
1.2. Overview of currently available evaluation techniques
The evaluation of process performance and its comparison with
modeled, historical or literature data is common practice in the
process industry.
Energy efficiency benchmarks for different countries and in-
dustrial sectors are available (e.g. La€ssig et al. [7] for Germany,
Phylipsen et al. [8] for the Netherlands or Makridou et al. [9] on a
European scale). There are also several studies available that
compare the performance of different production plants of the
same kind using a variety of indicators. The meta-study by Saygin
et al. [10] revealed the energy saving potential for several processes
and countries based on the Best Practice Technology (BPT), which is
defined as the top 10% percentile of the available processes with
respect to energy efficiency. This evaluation is helpful on high
managerial levels or for policy makers to compare the plant port-
folio with plants of other companies or in other countries to be able
to estimate possible energy saving potentials [11]. However, it is not
adequate to use these literature benchmarks to evaluate the current
operational performance of an existing plant as the best-in-class
efficiency might not be attainable with the given equipment.
The process industry has already developed solutions for the
evaluation of the improvement potential and also standardised
them in some cases. Bayer developed a holistic methodology to
identify the most energy efficient operation of a production plant
[12]. In this method, two different categories of inefficiencies for
chemical processes are identified: dynamic losses and static losses.
Dynamic losses are related to the operation of the given equipment,
whereas static losses are related to the choice of suboptimal
equipment, a lack of heat integration or the use of outdated
778 B. Beisheim et al. / Energy 183 (2019) 776e787
technology. This methodology introduced the term Best Demon-
strated Practice (BDP) for the e according to the present knowledge
e best possible mode of operation of a plant. It is based on rigorous
models or on linear regression of process data after outlier removal.
The definition of the best demonstrated practice aims at indicating
the optimal mode of operation at a specific set of non-influenceable
circumstances like ambient conditions or feedstock quality. The
method found its way into the NAMUR Recommendations NE 140
and NE 162 [13,14].
The use of rigorous models for process performance monitoring
is the best approach as it provides the most reliable information.
Model-based simulation of chemical processes is a well developed
field in academia and industry [15,16]. Many approaches for the
efficient modeling of processes are documented (e.g. Dowling and
Biegler [17]) and commercial software is available and used
extensively in industry for process optimization (e.g. AspenPlus or
gPROMS and many inhouse simulators). A detailed rigorous model
is suitable for plant optimization and improving process automa-
tion but the development effort is typically not justified if the
model is only used for process monitoring. In general, the
complexity of a model has to match the given task [18]. If suffi-
ciently precise rigorous models cannot be developed under the
constraints of time and budget, surrogate models are an alternative
that gained popularity in recent years.
A surrogate model is a parameterized mathematical structure
(also called black-box model) that is fitted to the observations. Such
models only represent the data that has been used to parameterize
them, so extrapolation usually is not possible and their accuracy
depends on the density, accuracy and reproducibility of the avail-
able data. Their development also requires considerable efforts in
data pre-treatment and in the choice and parameterization of the
model structure. As an additional advantage, surrogate models can
typically be evaluated quickly, which speeds up process optimiza-
tion [19].
For process monitoring and reporting, rather simple models are
commonly used. ISO 50006:2017 [20] proposes the use of linear
regression to account for different factors affecting the energy
performance of a process like the daily temperature figure or the
process utilization. Linear regression and principal component
analysis are effective and established methods to identify models to
monitor the performance of batch and continuous processes
[21,22].
Linear regression models are relatively easy to fit to data, but
they are not able to capture the nonlinearities that often are present
in chemical processes. Kriging models [23] and artificial neural
networks [24,25] are two of the most popular nonlinear surrogate
models. Such surrogate models have been successfully employed in
various fields. E.g. Audet et al. [26] use Kriging models in order to
optimize the wing planform design of airplanes. Neural networks
and Kriging models however may exhibit some “roughness” of the
response surfaces which can make it difficult to use them for
optimization using derivative-based methods [27].
1.3. Scope of this contribution
The requirements for the certification of energy management
systems are continuously refined and the factor-based normaliza-
tion of energy related indicators is increasingly in the focus of
certified companies and certification bodies. However, to the best
of the authors’ knowledge, concepts beyond multivariate linear
regression are not documented in the literature nor are they part of
the current standards for energy management systems. In many
cases, the use of linear regression models is insufficient since the
performance curves of the process data clearly indicate nonlinear
behavior. Moreover, the available concepts focus on the average
performance of a process. The best possible operation is not
considered during the performance evaluation. Thus, these con-
cepts can only illustrate the differences in the performance during
different time intervals. They are not able to assist plant personnel
in improving the current operation as the average performance is
not suitable for this purpose. Although different concepts for the
assessment of process performance exist in the literature (e.g.
[15,22]), they have not yet been used for energy management
systems. Currently, there exists a gap between the methods pro-
posed in the literature and the application in industry [28,29].
In order to close this gap, this contribution proposes a method to
identify a model of the best demonstrated practice (the best
observed process performance depending on the values of the
influencing factors). The ultimate goal is to use this model to
analyse the current process performance and to inform plant op-
erators and plant managers where there is most likely room for
improvement. Because of this intended use of the model, the best
performance is described rather than the average performance,
distinguishing the method from other applications of regression
models in energy management.
The method is based on a statistical evaluation of historical data
and a nonlinear interpolation of the BDP as a function of the non-
influenceable factors. Only limited process knowledge is neces-
sary to obtain this “baseline” which can be used to monitor the
process behavior and to identify the potential for operational im-
provements. The resulting model represents the most important
influencing variables so that a normalization of the process per-
formance with respect to these factors is possible.
The method provides a basis for the evaluation of complex
production plants and sites using decomposition and aggregation
methods as proposed in Beisheim et al. [30] and Beisheim et al. [31].
Prior to the investigation of the BDP, a suitable indicator has to
be chosen. In the industrial context several frameworks for the
choice of indicators are available (e.g. Giljum et al. [32], Huysman
et al. [33], Kujanpa€€a et al. [34] or Beisheim et al. [31]). Two main
types are applied in these frameworks: efficiency and intensity
indicators. In general, the efficiency is the ratio of useful output to
total input. The intensity is the reciprocal value of the efficiency.
Throughout this paper, the Energy Perfomance Indicator EnPI is
used which is defined as:
Ej
EnPIj ¼ ; (1)
mP
where Ej denotes the energy demand and mP the amount of
product in specification during a specified time interval. j denotes
the type of the energy source. In chemical processes different en-
ergy and utility sources are utilized, e.g. steam, electricity, pres-
surized air or cooling water. BDP models for each of these sources
can be identified separately or cumulated indicators can be used
(e.g. by using an Energy Currency [31]). The operational improve-
ment potential (OIP) is defined as the difference between the EnPI
and the BDP at the given non-influenceable conditions:
OIP ¼ EnPI  BDP: (2)
The proposed concept is independent of the chosen source of
energy. Generally, indicators should be used that can be derived
from measurements of physical flows.
The generation of a BDP model is a multi-step procedure which
is visualized in Fig. 1. Since the approach is data driven, data
acquisition is the first step of the method. The raw data is pre-
treated by mean centering and unit variance (UV) scaling to have
the same range of variation of all variables. The data is then clus-
tered to identify different operational regimes and to reduce the
 B. Beisheim et al. / Energy 183 (2019) 776e787
Fig. 1. BDP identification process.
number of data points that are used in the model identification
step. The model is constructed using surrogate modeling tech-
niques. The different steps of the modeling procedure are explained
in detail in Section 2. The application to real plant data from INEOS
in Cologne is described in Section 3.
The novelty of this contribution is the combination of state-of-
the-art methods for data clustering and model identification
which were not yet used in the context of the computation of en-
ergy baselines. The use of the best demonstrated practice enhances
the useablity of the energy baseline for both real-time performance
monitoring and reporting. The use of a clustering algorithm re-
sponds to the issue of differently populated operational regimes in
the model identification. The model identification combined with a
statistical backward elimination of influence factors with minor
significance generates a simple, non-linear model which is acces-
sible for people with limited mathematical knowledge. Thereby,
the gap between concepts in the scientific literature and large-scale
application in industry can be closed.
2. Modeling procedure
2.1. Data acquisition
The first step is the acquisition of measurement data. The use of
reconciled data is advised to avoid data inconsistency due to
measurement uncertainties and gross errors. Data reconciliation is
based on physical laws, in particular on conservation laws for mass
and energy. If such relationships are not available, the method can
also be applied to the raw data, possibly after removal of outliers
and smoothing. If data reconciliation is applied to historical data,
the same method should be used for the live data when the model
is used for monitoring.
In what follows, it is assumed that measured values of the
quantities which enter the model are available in sufficient quality.
The more sampling points are available the better is the repre-
sentation of the behavior of the process. The occurrence of signif-
icant process modifications has to be taken into account when
choosing the time interval for the determination of the BDP. Data
prior to modifications may not be suitable for the model identifi-
cation of the current BDP, but contrariwise a significant time period
is necessary to collect sufficient process data to identify a reliable
and accurate BDP model.
Besides data on flows of energy and materials, information on
other factors influencing the process performance is needed. Such
factors can be process conditions such as the ambient temperature
as well as disturbances, e.g., the quality of feedstock. In many cases,
plant personnel have a good overview, which external influences
affect the process performance. Conducting interviews before
starting the modeling effort is a way to narrow down the set of
factor candidates. The ambient temperature should be initially
included in every analysis in order to be in accordance with
normative standards (c.f. ISO 50006:2017 [20]).
Measurement data is typically available in a process information
management system (PIMS), which archives measurement data
continuously at different sampling times (due to internal
compression). When queried, the system interpolates the stored
data. Therefore, data that was recorded at different sampling rates
can be used for the computation of the BDP model.
779
The sampling time has to suit the purpose. For real-time
monitoring, the compression interval of the data for model iden-
tification has to be a reasonable fraction (12  15) of the time constant
of the process. Much smaller sampling times do not provide addi-
tional information as the rate of change of the process is limited by
the time constant whereas longer intervals prevent the early
identification of suboptimal operation and increase the reaction
time of plant personnel.
The data has to be representative for typical operational sce-
narios. Abnormal regimes must be excluded from the data to avoid
the identification of a non-representative BDP model. The data
must be provided with consistent time stamps, for example, if lab
data is used, the time when the sample was taken is important, not
the time at which it was sent to the lab or when it was analyzed.
The result is a data matrix U where each row represents one
time step tj and each column corresponds to a state variable. In this
matrix ci denotes a continuous state, di a discrete state, nt the
number of time steps, nc the number of continuous variables and nd
the number of discrete variables:
0 1
u  
B t 1 C
U¼B
@ « A¼
C uc1 / ucnc ud1 / udn
d
(3)
utnt
0 1
ut1 ;c1 / ut1 ;cnc ut1 ;d1 / ut1 ;dnc
B C
¼B
@ « 1 « « 1 « C A: (4)
utnt ;c1 / utnt ;cnc utn ;d1 / utn ;dnc
t t
2.2. Data pretreatment
The next step after data acquisition is data pretreatment. Three
steps are performed: outlier removal, classification of data and
mean centering and unit variance (UV) scaling.
Outlier removal is performed by filtering data by specifying
upper and lower bounds which define the typical operational en-
velope. All data vectors at ti , in which at least one variable is outside
the specified limits, are removed. This step is a preliminary one so
the limits should not be chosen to be too narrow. After clustering, a
second outlier removal step is applied. It is therefore recommended
to keep as much data points as possible for clustering and to
remove potential outliers by means of selecting the BDP of the
clusters (see below).
The available data is classified into continuous and discrete
states. Some processes are operated in different distinct regimes
which may not be under the influence of the operators. Conse-
quently, the computation of the BDP should consider this
information.
For continuous processes, the analysis is based upon the
assumption that the process is stationary, unless storage terms are
taken into account in the computation of the indicators. The values
of the energy KPI during large transients will possibly be
misleading and when the data is collected automatically, a statio-
narity analysis should be performed, either manually or automat-
ically. Methods for this are available, e.g. comparing the variance
780 B. Beisheim et al. / Energy 183 (2019) 776e787

obtained by the raw data with the variance obtained from filtered
data and performing an F-test [35,36]. If the data was collected at
stationary points for most of the time, KPI values in transient sit-
uations will also be filtered out by the exclusion of the outermost
percentiles of the data. When the actual operation is compared to
the BDP, care must be taken to only compare data from periods
where the process is stationary.
The resulting input to the next step in the BDP modeling pro-
cedure is a pretreated data matrix UPT as defined below:
 
UPT ¼ ut ulb;ci  utj ;ci  uub;ci cci 2V c ; j2½1; …; nt 
o (5)
∧utj ;dk ¼ ud;dk cdk 2V d ; j2½1; …; nt 

V d is the domain of the discrete variables and V c the domain of

the continuous variables. ulb;ci and uub;ci denote the lower and up-
per bounds of the continuous variable i. ud;dk denotes the value of
the discrete variable k of the plant at time point tj .
The pretreated data matrix contains those samples of the time
series that represent normal operating conditions of the plant.
One goal of the model identification is to find factors that have a
significant influence on the energy performance of the plant. In a
later step, a clustering algorithm is applied to the data. Since this
algorithm is sensitive to the magnitude of the variation of the
process data, data normalization is necessary to avoid that large
factors are preferred.
A standard procedure to scale data to the same magnitude is
mean centering and standard deviation scaling. Each column vector
of the pretreated data matrix UPT is corrected by subtracting its
mean and dividing it by the standard deviation:

1    !
b PT;ci ¼ 
u  uPT;ci  m uPT;ci , 1
s uPT;ci (6)
!  
cci 2V c and dim 1 ¼ dim uPT;i ;

where u b PT;ci denotes the scaled vector of the continuous variables.

The resulting data matrix has a zero mean and standard deviation
of one for each variable that is used for model identification, which
is why the method is called unit variance (UV) scaling. The effect of
this pretreatment step is illustrated in Fig. 2. For a simplified pre-
sentation, a pretreated time series vector ub PT;ti is further denoted as
xi . X denotes the domain of the vectors xi .
2.3. Data clustering
The third step is data clustering. The motivation of clustering is
to compress the data to a set of characteristic points in the data
space to which the model is then fitted. Two major types of data
analysis techniques are found in the literature [38]:
1. Exploratory or descriptive techniques where pre-specified
models and hypotheses are not available. The goal is to
explore the structure of high-dimensional data sets.
2. Confirmatory or inferential techniques where the validity of a
hypothesis or of a set of assumptions is verified.
Two general data analysis approaches for pattern recognition
are available [39]: Classification methods and clustering methods.
Both aim at predicting a behavior based on training data. While the
first approach is based on categorized data, the latter uses unca-
tegorized data. The classification of the dataset for the identifica-
tion of the best demonstrated practice according to the discrete
states of the plant operation has been performed during data pre-
treatment. For each discrete operating state or suitable sets of states
Fig. 2. Illustration of the effect of mean centering and variance scaling on process data
as in Eriksson [37].
a clustering algorithm is applied. For data clustering, two main
types can be distinguished: Hierarchical and partitional clustering.
Jain [39] proposes partitional algorithms for pattern recognition
and thus partitional clustering is used for BDP identification.
Here, the kmeansþþ algorithm [40] is applied to the data set. It
is an extension of the kmeans algorithm [41].
Optimal clustering is NP hard, therefore randomized algorithms
are often used. The quality of the clustering then depends on the
initial guess for the cluster centers. For kmeans, the initial centers
are chosen arbitrarily. The kmeansþþ algorithm is a compromise
between a better initial guess for the initial points and a justifiable
increase in computation time. In this algorithm, the probability of
choosing a candidate as a new cluster center is based on a
weighting by their distance to the closest cluster center.
It is performed as follows:
1. Choose one cluster center c1 randomly from x2X .
2. Choose a new center c2 randomly from x2X with the proba-
bility of choosing xi :
Dðxi Þ2
Pðc2 ¼ xi Þ ¼ P ; (7)
x2X DðxÞ2
where DðxÞ denotes the distance of x to the next cluster center.
 B. Beisheim et al. / Energy 183 (2019) 776e787
3. Repeat step 2 until k initial cluster centers have been chosen.
After finding the initial cluster centers, the kmeans algorithm
works as follows:
1. For each j2f1; …; kg, C j is the set of points in X where the
distance to the jth cluster center is the smallest among all
centers.
2. For each j2f1; …; kg, the updated cluster centers cj are
computed by calculating the mass of all points in the corre-
sponding cluster C j :
1 X
cj ¼   x;
Cj
x2C j
 
where C j  is the cardinality of C j .
3. Repeat steps 1 and 2 until the cluster centers remain constant.
The algorithm is available in many standard engineering soft-
ware packages (e.g. MATLAB). For large data sets with a high
number of clusters other algorithms are available (e.g. kmeansjj
[42]).
The sensitivity of the kmeansþþ algorithm to the magnitude of
the input data due the use of the Euclidean distance of the data
points from the cluster centers explains the necessity of mean
centering and UV scaling.
The resulting clusters represent typical operational domains of a
plant. As the idea of the identification of the BDP model is to find
the most efficient operation regimes, using the cluster center for
model identification is not suitable. Instead, a representative point
from the cluster is chosen based on percentile filtering.
For this purpose, the following computation is used:
1 X
rj ¼   x (9)
R j x2R
j
with
x2Rj c Pj;n  EnPIðxÞ  Pj;m ∧x2C j (10)
R j 3 C j ∢X
1 X
EnPIR j ¼   EnPIðxÞ;
Rj x2R j
where R j denotes the set of points which are used to identify the
representative point of the cluster rj and Pj;n , Pj;m are the lower and
upper percentile bounds for cluster j.
The usage of percentiles to remove outliers is a common pro-
cedure [43]. Here, the data points between the fifth and the tenth
percentile of each cluster are used. The BDP in this context repre-
sents good or very good and reproducible operational regimes that
are not the best-ever operating points but that are achievable for
the plant and the operators. By this procedure, also not previously
removed dynamic effects that falsely indicate a very good or very
bad performance are excluded, so the usage of percentiles robus-
tifies the procedure. The smaller the upper percentile is chosen, the
more challenging is it to match the BDP during operations.
Consequently, it is a tuning parameter for the data analysis. The
resulting cluster representatives are used for model identification
in the next step.
781
2.4. Model selection and parametrization using an adapted ALAMO
approach
The choice and parametrization of a surrogate model in the
context of determining the best demonstrated practice is per-
formed using an adapted ALAMO approach. Automated Learning of
Algebraic Models for Optimization (ALAMO) is a software package
developed by Cozad et al. [27] for the efficient development of
surrogate models that are suitable for simulation-based optimiza-
tion. It generates simple and accurate models from simulated or
experimental data that are convenient for derivative-based opti-
mization software. In order to overcome the shortcomings of linear
regression models, ALAMO selects a combination of simple basis
(8)
functions that fit the responses with an acceptable accuracy. The set
of basis functions is defined by the user based on process knowl-
edge, expected physical or chemical relationships etc. When the
number of basis functions is increased, the regression has a larger
number of degrees of freedom and starts to capture the noise or
other secondary features of the training dataset which results in so-
called “overfitting”. As an outcome of overfitting, the model has a
low bias but a high variance. This means that a small change in the
input variables can result in an unrealistic change in the responses
[44]. In order to prevent this behavior, ALAMO utilizes a model
fitness measure that handles the trade-off between the goodness of
the fit and the complexity of the model.
In the following, the mathematical background of model fitting
in ALAMO is briefly discussed and an adaptation of this method for
the application discussed here is presented.
The general idea behind the model identification step in ALAMO
is the determination of the best combination of predefined basis
functions and regression factors to represent the process data. The
general formulation for a BDP model is given as:
X
n X
m  
BDP ¼ bij fi xj ; (13)
i¼1 j¼1
where xj denotes the model input variable j and fi denotes the basis
function i. bij denotes the regression factor for basis function i and
model input j.
As presented by Cozad et al. [27], ALAMO solves a nested opti-
mization problem of the following general form:
(11) min Fb;y ðb; yÞjS þ FS ðSÞ (14a)
S
s:t:S < SU (14b)
(12)
min Fb;y ðb; yÞjS (14c)
b;y
X
s:t: yj ¼ S (14d)
j2B
bl yj  bj  bu yj j2B (14e)
yj ¼ f0; 1g j2B ; (14f)
where the objective function of the outer optimization problem
(Eq. (14a)) is a model fitness measure, which consists of two terms.
The first term represents the accuracy of the model whereas the
second term represents the model size (complexity). The inner
optimization problem deals with the selection of the basis func-
tions and the corresponding parameters for a given model size. yj is
782 B. Beisheim et al. / Energy 183 (2019) 776e787

a binary variable, which is one if the basis function j is selected and

N  
X N  
  X X
bj Xij :
is zero otherwise. S is the number of basis functions and SU is the
ei  ¼ zi  (19)
maximum number of basis functions. jB j is the number of basis
i¼1 i¼1 j2B
functions in the problem formulation. bj is the coefficient of each
basis function j. The bounds of bj are given by (Eq. (14e)). The However, those values of the coefficients are to be found that
formulation of these constraints makes sure that bj is zero, if the result from the least squares solution of the curve fitting problem.
Therefore the optimality conditions for the parameters b of the
basis function is not selected, i.e. yj ¼ 0, and can take on a non-zero
selected subset of the basis functions (S ) are added to the opti-
value within its bounds otherwise. The upper and lower bounds are
mization problem as a constraint:
defined using the lasso concept [45] as:

X  OLR  X  OLR  d X N  X 
bl ¼  bj and b ¼
u
bj ; (15) z  b X 2 ¼! 0 (20)
dbj i¼1 i j2S j ij
j2B j2B

where bOLR
j is the vector of coefficients calculated by the Ordinary XN  X 
Least Square Regression (OLR).
f Xij zi  bj Xij ¼ 0 j2S : (21)
i¼1 j2S
In the original ALAMO formulation, the “Corrected Akaike In-
formation Criterion” (AICC ) is used as the fitness measure [46,47], Eq. (21) is incorporated into the optimization problem as a set of
which is an extended version of the “Akaike Information Criterion” big-M constraints (Eq. (22)). These constraints make sure that the
[48] tailored for small sample sizes. first order optimality condition is met for the coefficients of the
Here, as the resulting model is a curve to fit the calculated active basis functions:
percentile-centers of the clusters, the different weights of the  
clusters are considered using a Weighted Least Square (WLS) Uj 1  yj  Hj  Uj 1  yj j2B (22)
formulation in the objective function rather than the ordinary least
square error, similar to the approach proposed by Banks and Joyner
[49]: X
N X
Hj ¼ Xij ðzi  bk Xik Þ j2B ; (23)
 X X  i¼1 k2S
1 N  
AICWLSC ¼ N log ui zi  bj Xij 2
N i¼1 j2B
where Uj is calculated as the maximum value that H can have
(16)
within the bounds (Eq. (15)) [27].
2SðS þ 1Þ The inner optimization problem then results as:
þ2S þ
NS1
XN
min ei (24a)
jC j b;y i¼1
with ui ¼ P  i ; (17)
j C j
X
where zi is the value of the data point and Xij contains the value of
s:t: ei  zi  bj Xij i ¼ 1; …; N (24b)
j2B
the jth
basis function of the input variable xi . N is the number of the
data points and S is the number of selected functions. ui is the X
weighting factor of observation (cluster) i and is defined as the ratio ei  bj Xij  zi i ¼ 1; …; N (24c)
j2B
of the number of the points in cluster i to the sum of all data points
in all clusters. A cluster with a low number of data points indicates X
an operating range that was not observed often. Consequently, yj ¼ S (24d)
these operating ranges might not have been explored as much as j2B
others.
The extension of the approach is suitable for all types of surro- 
gate model development using clustered data, not only for the use
Uj 1  yj
in BDP modeling. X
N  X 
The numerical solution was also adapted. While the original  Xij zi  bj Xij (24e)
i¼1 j2B
formulation iterates the inner problem for increasing values of S as 
long as the value of AICWLSC increases for the first time, here it is  Uj 1  yj j2B
solved for S ¼ Smax. The maximum value of Smax is

Smax ¼ jB j:
The user can decide on choosing a smaller Smax in order to
reduce the computational effort and the solution time. It has to be
ensured that an increase of the outer objective function is observ-
able when choosing a lower Smax than proposed in Eq. (18).
In order to transform the resulting MIQP problem into a MILP
problem to solve it with free available solvers (e.g. CBC [50]), the
quadratic formulation of the objective function of the inner prob-
lem is replaced by the sum of absolute values as proposed in Cozad
et al. [27]:
bl yj  bj  bu yj j2B (24f)
(18)
yj ¼ f0; 1g j2B : (24g)
The application of ALAMO may require a change of the range of
the input variables prior to model identification. If the set of the
basis functions includes logarithmic terms or functions with ex-
ponents which are negative or e.g. equal to 1/2, it must be ensured
that the input variables are not close to zero or negative.
In data preprocessing the values were mean centered and UV
scaled. This results in a distribution of the input variables around
 B. Beisheim et al. / Energy 183 (2019) 776e787
zero with a variance equal to one. In order to prevent the afore-
mentioned problem, all of the percentile center variables are shif-
ted to the interval ½1; 2 after the clustering step.
2.5. Postprocessing by backward elimination
In the previous subsection, a method to identify a general sur-
rogate model with multiple influencing factors (xi ) was provided.
The method computes the model by fitting a curve to the averages
of the data points between the chosen percentiles of each cluster.
This model fitness measure (AICWLSC ) selects the optimum number
of the basis functions by solely using the distance of the model from
the percentile centers as a measure of accuracy.
In plant operation, the main goal of the development of the BDP
is to provide the plant operators with a measure that indicates the
distance between the current resource consumption and the best
demonstrated practice that was observed under similar conditions
in the past, the operational improvement potential (OIP). Under the
assumption that the cluster-center represents the average oper-
ating point of each cluster, the distance between this point and the
fitted BDP is an indication of the average operational improvement
potential.
For this purpose, it is sufficient to represent the dominating
influences on the BDP so that the models can possibly be simplified.
This also reduces the risk of artifacts appearing in the model. There
are two possibilities to add this to the method: Either the model
fitness measure can be adapted by additional terms in the objective
function or it can be checked ex post whether the calculated model
can be simplified because some factors have little influence on the
OIP. Here, the second option as a pragmatic extension of the
method is chosen and an approach based on backward elimination
[51] to eliminate the influencing factors with a minor influence on
the OIP is applied.
Firstly, a model is fitted using all of the possible influencing
factors and the average OIP is calculated as:
vffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
u N
uX  X 2
OIPavg ¼t ui EnPIC j  bj Xij
i¼1 j2S
1 X
EnPIC i ¼ EnPIPT ðxÞ;
jC i j x2C
i
where EnPIC j is the EnPI of the cluster of preprocessed data points,
X is the matrix of the transformed inputs by the basis functions
using the operating conditions of the cluster-center and ui is the
weight of each cluster. Afterwards, at each step the influencing
factors are eliminated one at a time, the model is fitted again and
the average error of the new model is calculated as:
vffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
u N
uX  X 2
εk ¼ t ui zi  bjk Xijk ;
i¼1 j2B
where εk is the error of the model when the kth influencing factor is
left out and zi are the percentile centers used to compute the BDP
model. The following ratio Fk is defined, as an indicator of the loss of
information considering the average improvement potential:
εk  εB
Fk ¼  g;
OIPavg
where εB is the weighted least squared error of the initial model. g
is a predefined threshold for backward elimination. This
783
improvement factor is a modified version of the criteria presented
by Hocking [52] for backward elimination.
The procedure is repeated until the number of relevant influ-
ence factors has been determined.
While during model identification the distance between the
percentiles and the cluster centers was not considered it is now
used for backward elimination. For processes with a small distance
between the BDP model and the cluster centers a more complex
model is necessary whereas for large distances a simpler model is
sufficient.
The procedure is numerically straight forward and removes the
necessity of a multicriterial optimization, which would arise if both
criteria were used in one objective function.
2.6. Summary of the developed modeling procedure
The proposed procedure can now be summarized in the
following steps:
1. Acquire representative data of the process.
2. Preprocess the data by mean centering and unit variance
scaling according to Eq. (6).
3. Cluster the data using kmeansþþ and calculate the cluster
centers.
4. Calculate the BDP point for each cluster using Eq. (9)-(12)
where the percentile range is a tuning factor. The represen-
tative points for each cluster (EnPIR j ) enter the optimization
problem as zi in step 7. The model is fitted to these data
points.
5. Scale the input data x to a range excluding zero, for example
from 1 to 2.
6. Define the maximum number of basis functions SU . A defi-
nition of SU < Smax is advised to reduce the computation time
for problems with many input variables.
7. Start with S ¼ 1 and solve the inner optimization problem in
Eq. (24) for increasing values of S until S ¼ SU . The result of
the optimization at each step is a set of model parameters b.
8. The minimum value of AICWLSC determines the optimal so-
(25) lution of the outer optimization problem. The corresponding
set of parameters b represents the best model.
9. For jV c j > 1 define the threshold of the backward elimina-
tion, g, and run the backward elimination procedure.
(26)
10. The model after the backward elimination step is the final
BDP model.
The algorithm uses 3 tuning factors, the percentiles used for the
identification of the BDP model, the number of clusters and g. The
user has to define a sensible set of basis functions for the curve
fitting step.
3. Application to real process data of an industrial plant
(27) 3.1. Use of the best demonstrated practice (BDP) in the process
industry
In the last section, a general method to identify surrogate
models to compute BDP curves or surfaces from clustered data was
developed. These identified BDP models can be used for different
purposes.
On the one hand, the method can be the basis for real-time
process monitoring. By visualizing the operational improvement
(28)
potential of the current operating point, performance deviations
are identified and can be reduced by the plant personnel. From an
industrial viewpoint, this provides very valuable support for the
improvement of the operation of plants regarding their energy
784 B. Beisheim et al. / Energy 183 (2019) 776e787

performance.
On the other hand, the concept is suitable for reporting pur-
poses. ISO 50006:2017 [20] proposes the analysis of factors influ-
encing the process performance. While this analysis is not an
explicit requirement of ISO 50001:2018, a continuous improvement
of energy performance is. In this context, it is suggested to make
comparisons between different time intervals more transparent by
normalizing the energy efficiency with respect to the key influ-
encing factors.
Furthermore, ISO 50003:2016 [53], which defines the re-
quirements for certification bodies, demands the verification of a
continuous improvement of the energy performance including
energy efficiency, energy use, and consumption. While the total
energy consumption is related to the productivity of a company and
the energy use is often defined by the processes, the efficiency is
Fig. 4. A simplified representation of the PO plant.
subject to continuous optimization in process industry. The pro-
posed concept can be used in two ways to verify an improvement in
efficiency: to indicate a decrease of the average deviation from the
BDP from one time interval to another, which correlates with a
more efficient operation, and secondly to demonstrate a decrease of
the BDP by performing another evaluation after a period of time,
which indicates a technical improvement of the process either by
changing operating conditions or by the use of different equipment.
Finally, the proposed method can be applied to redefine the
energy baseline of a process after retrofitting (c.f. ISO 50001:2018).
Fig. 3 illustrates both of these methods to verify improvements in
energy efficiency. The BDP model in this example is a function of
the plant load. On the left, the operational improvement potential
from period one to two was halved resulting in a smaller difference
between sampling points and BDP model curve. The BDP model is
still valid in this case. On the right, a process modification led to a
Fig. 5. Preprocessed data points before clustering and scaling.
BDP adjustment. The distance between the measurements and
their corresponding BDP model remains constant. The overall EnPI
level decreased. In both cases the specific energy consumption 2. Dehydrochlorination of PCH to PO using an alkaline solution,
decreased. 3. Purification of the product.1

Both, the dehydrochlorination and the purification step,

3.2. Propylene oxide production
consume steam, comprising 80% of the total energy consumption.
As the first step, the measurement data of the load and the total
An application of the developed method to real industrial data is
5 bar steam consumption of the plant together with the ambient
provided in this subsection. The data is taken from the Propylene
temperature with a sampling interval of 1 h is collected. This step is
Oxide (PO) production plant of INEOS in Cologne. This plant pro-
followed by the pretreatment of the data as explained in Section
duces PO using the Chlorohydrin process, which, as shown in Fig. 4,
2.2. Due to the confidentiality of the data, only the processed data
has three main steps:
are presented throughout this section. Fig. 5 shows the pre-
processed data for the EnPI of 5 bar steam against the plant load
1. Synthesis of Propylene Chlorohydrin (PCH) from Propylene and
and ambient temperature.
Chlorine in the presence of water,
This data was clustered and the 5e10% percentile centers of the
clusters are calculated as presented in Section 2.3. The number of
clusters is a tuning parameter for the model identification process
and here it was chosen as 16. As shown in Fig. 5, there are a few
points which lie far below the typical EnPI of the plant at some
operating points, which are considered to be outliers for the cor-
responding operating point. The occurrence of such points is the
reason for defining the lower percentile bound. Fig. 6 shows the
data after clustering.
The percentile centers are used for fitting the BDP model. The
load and the ambient temperature of the cluster centers are used as
input variables (xi ) and the EnPI values are used as the response
variables (zi ). The x variables were shifted to the range of ½1; 2
before model identification. A total number of 7 basis functions and
 
an intercept term 1; x±f1;2;3g ; expðxÞ were used in the model

Fig. 3. Verification of improvements of the energy efficiency: Left: reduction of the

operational improvement potential, right: decrease of the BDP and of the indicator by
1
technical measures. All variables are scaled to dimensionless units. More detailed information about the process can be found in Kahlich et al. [54].
 B. Beisheim et al. / Energy 183 (2019) 776e787 785

Fig. 6. Data after clustering and scaling.

Fig. 8. Fitted model using three basis functions.

fitting algorithm, and the maximum number of basis function was
defined as 10. The MILP problem (Eq. (24)) is solved using the
“Coin-OR Branch and Cut” (CBC) solver [50]. All presented results model with an Fk of 0.0472, indicating that the loss of information
have proven optimality. due to its elimination is not significant. The model after the elim-
The resulting AICWLSC is depicted in Fig. 7. The minimum value is ination of the ambient temperature is:
reached when the number of basis functions is equal to 3. This
means that the increase of the model quality due to the addition of y ¼  0:2287m_ 3p þ 2:7202m_ 2
p : (30)
new basis functions is not worth the added complexity of the
model for more than 3 basis functions. In order to compare the models before and after backward
The developed model is: elimination the percentile centers were shifted to a reference
temperature along the BDP model. The chosen reference temper-
ature is the result of an optimization which minimizes the sum of
y ¼  0:6989m_ 2p þ 2:9402m_ 1 3
p þ 0:4195T amb (29) the squared distances of the original and transformed percentile
centers in the EnPI space.
and is plotted in Fig. 8. The red circles represent the cluster centers,
 
the green þ signs show the percentile centers. The surface depicts y ¼ f m_ p þ gðTamb Þ (31)
the fitted model. A conservative method for the definition of the
validity domain of the regression models in higher dimensions is 
the “Convex Hull” of the input variables [55]. This method was used EnPIC i ¼ EnPIC i  gðTamb Þ þ g Tref (32)
to calculate the validity bounds of the model. The model is trust-
worthy only for the operating points inside of the hull and its ac-
curacy outside of the limits cannot be guaranteed. XN  2
Tref ¼ argmin EnPIC i  EnPIC i ; (33)
As the second step, the backward elimination procedure Tref
i
described in Section 2.5 was applied to the model to evaluate the
importance of the influencing factors in the first step. The trimming
where EnPIC i denotes the transformed value of each EnPIC i . The
criterion g was chosen as 0.05.
BDP model was transformed accordingly.
The original model with 2 influencing factors has an OIPavg of
Fig. 9 shows the fitted models before and after backward elim-
0.4978 and a value of ε of 0.1318. First, the load of the plant was left
ination, where the dotted line shows the model with both influ-
out, which results in a model with Fk equal to 0.9958. This means
encing factors and the blue circles show the projected data points.
that the plant load has a high effect on the quality of the model and
cannot be left out. Leaving out the ambient temperature results in a

Fig. 9. Comparison of the models before and after backward elimination. Variables
Fig. 7. of the fitted models. shifted and scaled to dimensionless units.
786 B. Beisheim et al. / Energy 183 (2019) 776e787
The solid line shows the model after backward elimination and the
crosses show the data points without the temperature projection.
The left and right bound in the figure indicate the minimum and
maximum value of the percentile centers used in the model iden-
tification. Within these bounds the model is applicable for com-
parison with process data whereas outside the limits the results
have to be handled with care due to the lacking extrapolation ca-
pabilities of the BDP model.
The data that is used for backward elimination was originally
clustered taking both of the influencing factors into consideration.
As the temperature has a negligible effect on the model quality, as
the final step, a model was fitted using only the plant load as the
influencing factor. The motivation for doing this is to base the
clustering step also only on the plant load.
The parameters of the algorithm were left unchanged compared
to the previous case. The algorithm identified a model using 2 basis
functions as:
y ¼  0:7484m_ 2p þ 3:2778m_ 1
p : (34)
and the corresponding curve is shown in Fig. 10. The red line and
the crosses present the model and the percentile centers after
backward elimination, whereas the blue dashed lined and circles
present the model fitted and the percentile centers using only the
plant load as input. This model is different from the model fitted
after backward elimination despite using the same input data and
the same settings as there is a difference in the resulting clusters.
Nevertheless, it can be seen that the models are very similar. The
final model is depicted against the process data in Fig. 11.
Fig. 10. Comparison of the model after backward elimination and the model based
only on the plant load.
Fig. 11. Final model after backward elimination against process data. Variables shifted
and scaled to dimensionless units.
4. Conclusion and outlook
In this contribution, a method is proposed to identify a best
demonstrated practice model of a process based on historical
process data.
Statistical methods and state-of-the-art surrogate modeling
techniques are utilized to obtain a model that is composed of
simple basis functions and can be used by plant personnel without
mathematical knowledge. The models can be used for real-time
process monitoring to improve the operational performance and
for reporting purposes. The application of the concept to verify
energy performance improvements in the context of an ISO
50001:2018 certification was discussed.
The proposed method is designed to handle real data from in-
dustrial processes. Robustness is achieved by clustering and by
using percentile averages to identify the best demonstrated prac-
tice. Due to the use of as few as possible basis functions, the models
are less prone to show local variations that are a result of the
interpolation procedure and not a property of the process.
The identification of the best demonstrated practice is the first
step towards a more resource efficient production. Since the
method only identifies the operational improvement potential the
success depends on the skills and the experience of the plant
personnel. The development of data driven rule extraction to
support plant operators to derive efficient process intervention is
the next step for processes where expensive modeling and
advanced process control are not viable.
The concept was applied to process data of a large production
plant of INEOS in Cologne, which demonstrates the practical
applicability of the method to real world imperfect data from a
process for which no rigorous model is available. The resulting
models are non-linear but as simple as possible to present clear
trends to the plant personnel. The method does not incorporate any
process knowledge which facilitates the general application to
different processes. The backward elimination step indicates that
the ambient temperature has only a minor influence on the process
performance and can consequently be removed from the BDP
model which further simplifies the model structure without a
significant loss of information. By following the workflow proposed
in this contribution, the gap between state-of-the-art methods in
the literature and the application in the industry can be closed,
providing the basis for better process monitoring and energy effi-
cient operation and a substantiated baseline for energy manage-
ment systems.
As an area for further research, the disaggregation of a process
into smaller sub-processes and the description of each sub-process
by a specific BDP model should be considered. The process can
afterwards hierarchically be aggregated to obtain consistent BDP
models and performance figures on the top level. A concept which
considers BDP and performance aggregation was proposed by
Beisheim et al. [30]. It will be used at the INEOS site in Cologne with
over 20 processing plants to monitor and report the energy and
environmental performance. It is a future corner stone for reporting
in the context of the energy management system at INEOS in
Cologne.
Acknowledgments
The project leading to this publication has received funding
from the European Union's Horizon 2020 research and innovation
programme under grant agreement No 723575 (CoPro) in the
framework of SPIRE PPP and also under the FP 7 grant agreement
No 604068 (MORE).
 B. Beisheim et al. / Energy 183 (2019) 776e787 787

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