Rev Environ Sci Biotechnol (2021) 20:985–1009

https://doi.org/10.1007/s11157-021-09592-y(0123456789().,-volV)
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REVIEW PAPER

A review of data-driven modelling in drinking water

treatment
Atefeh Aliashrafi . Yirao Zhang . Hannah Groenewegen . Nicolas M. Peleato

Received: 24 March 2021 / Accepted: 10 September 2021 / Published online: 18 September 2021
Ó The Author(s), under exclusive licence to Springer Nature B.V. 2021

Abstract There are significant opportunities to
optimize drinking water treatment and water resource
management using data-driven models. Modelling can
help define complex system behaviour, such as water
quality and environmental systems, giving insight into
expected outcomes from changing conditions. Many
water treatment models have been developed, such as
predicting treated water quality based on coagulant
addition or disinfection by-product formation from
chlorination, which can be used to better inform
operators of optimal treatment parameters to limit risk
and reduce cost. Data-driven models, in particular,
present an opportunity to learn relationships from
patterns in historical data without the need to pre-
define mechanisms or variable interactions. Further-
more, models built on currently monitored data are
likely easier to implement since they utilize water
quality measures that are already in place. However,
data-driven approaches have significant challenges,
including increased uncertainty in model validity,
challenges in interpreting model behaviour and deci-
sion logic, and increased likelihood of incorporating
biases from training data. This article presents a
review of data-driven model applications in drinking
water treatment to highlight opportunities related to
A. Aliashrafi  Y. Zhang  H. Groenewegen 
N. M. Peleato (&)
School of Engineering, University of British Columbia
Okanagan, Kelowna, BC, Canada
e-mail: nicolas.peleato@ubc.ca
protecting source water quality, optimizing treatment
processes, and interpreting of sensor data. There is a
focus on identifying approaches and algorithms best
suited for specific applications and the interpretability
of trained models. Successful implementation of data-
driven models in critical systems, such as water
treatment, requires that models be validated, and a
model’s decision-making logic can be identified and
scrutinized.
Keywords Data-driven modelling  Drinking water 
Water quality  Machine learning  Artificial
intelligence
1 Introduction
Water resources management and water treatment are
of growing importance due to increased demand for
clean water coupled with deteriorating water quality
from the contamination of water bodies (Li et al. 2013;
Mei et al. 2014; Aghel et al. 2019). While augmenting
treatment efforts or using alternative water sources can
offset deteriorating natural water quality, this comes
with increasing energy and cost requirements
(Brookes et al. 2014). It is, therefore, of economic
and social interest to ensure that not only is sufficient
treatment being applied for various water uses, but that
treatment and management efforts are optimized to

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minimize cost. Furthermore, optimized treatment and
management require an in-depth understanding of
source or environmental water quality and the factors
that may impact water quality changes.
Generating sufficient knowledge about water qual-
ity can be challenging due to limitations with moni-
toring methods, frequency, and analysis. As such,
modelling approaches can help represent knowledge
about systems with limited and uncertain inputs
(Reckhow 1999). The increasing availability of water
quality data from improved monitoring technologies,
such as bio, miniaturized, and wireless sensors, offers
an opportunity to discover and develop enhanced
models for improving water management (Hey 2009;
Juntunen et al. 2012; Eggimann et al. 2017). As
demonstrated by the success of applying data science
in other fields of science and engineering such as
computer vision and health care (Hey 2009; Gilpin
et al. 2019; Montáns et al. 2019), data-driven methods
are becoming critical tools for scientific research and
can be applied to help inform water treatment and
resources management.
Increased availability of large water quality data-
sets is insufficient in itself to realize optimized water
treatment. Modelling is required to extract valuable
information from observed data that can predict future
conditions or find patterns that can elucidate underly-
ing mechanisms or associations between observations.
Two general approaches can be taken to building
water quality models: process/physics-based models
with pre-defined frameworks and variables or data-
driven models that define the model framework and
variable interactions based on patterns in historical
observations. All simulation or modelling processes,
including process-based models, can learn or be
calibrated to data. However, process models define
the boundaries of the problem domain using a priori
knowledge or assumptions of a system’s governing
physical mechanisms. The framework of process-
based models is not data-dependent but rather stems
from implied knowledge or hypotheses about the
system that will impart their own biases (Montáns
et al. 2019). A principle advantage of data-driven
approaches is simulating processes without the
explicit need to define relevant features or variables.
Relevant features and relationships between variables
can be estimated from observed data, with varying
degrees of bias, constraints, and pior knowledge being
incorporated (Marton et al. 2013; Bikmukhametov and
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Rev Environ Sci Biotechnol (2021) 20:985–1009
Jäschke 2020). It should be considered that although
data-driven approaches are often more flexible and
contain fewer constraints, the characteristics of the
model chosen and data chosen for training will impart
constraints on learned relationships (Karniadakis et al.
2021). Furthermore, process-based models can be
challenging to implement as they may rely on design
parameters that are difficult to know or measure
precisely (Juntunen et al. 2013). For example, floccu-
lation models may include parameters such as, colli-
sion efficiency factors, turbulent flow regimes, and
floc strength are challenging to measure during
operation. Still, knowledge of these parameters may
be integral to accurate predictions using physics-based
models (Bridgeman et al. 2009). Data-driven models
learn relationships from already observed data. There-
fore, future measurements of those same variables are
more likely to be feasible, making it more probable
data-driven models can be easily implemented in
practice. Water process modelling from a physics-
based perspective is generally challenging, as is
evident from the routine use of empirical testing over
modelling approaches in day-to-day water treatment
operations. For example, jar tests are routinely used to
determine optimum coagulant dosages (Wu and Lo
2008) and the chlorine dose needed to maintain
residuals in a distribution system is largely based on
trial and error (Soyupak et al. 2011).
There are several challenges with data-driven
models that need to be considered. With increased
reliance on historical data to learn system behaviour,
biased or non-representative training data is more
likely to create a poorly performing model (Wang
et al. 2020a). The success of data-driven approaches in
other fields is in part due to the availability of large
datasets, which can be more difficult and expensive to
generate in fields such as water quality monitoring.
Modelling tasks that aim to predict parameters mea-
sured by grab samples and laboratory-based methods
(e.g. disinfection by-products, pharmaceutical con-
centrations, genotoxicity) are particularly challenging
due to the low number of available training samples
(Peleato et al. 2018; Lin et al. 2020).
The decreased influence of a priori knowledge in
data-driven approaches results in uncertainty in the
model’s validity. While highly accurate predictions
can seem promising, there is the risk that data-driven
models are biased, have memorized training samples,
or have not captured a true representation of system
Rev Environ Sci Biotechnol (2021) 20:985–1009
behaviour (Guidotti et al. 2019). There are numerous
examples of powerful machine learning or data-driven
models applied to image processing, language inter-
pretation, risk of crime recidivism, and financial
analyses that have been found to have significant
biases that undermine their practical use and have
caused harm (Doshi-Velez and Kim 2017; Guidotti
et al. 2019). With increasing interest in implementing
data-driven models in water treatment modelling and
operations, it is necessary that an understanding of the
model logic is available. The use of black-box models
in critical systems directly impacting public health,
such as water treatment operations, brings significant
concerns around accountability, safety, and liability.
With increasing interest in applying data-driven
models, there is a need to ensure that there is a focus
on creating explanatory or interpretable models (Gil-
pin et al. 2019). Interpretable models can explain, in
terms understandable to a human, the reasoning
behind a specific output or model outcome (Doshi-
Velez and Kim 2017).
There are several strategies that can be used to
improve model interpretability and transparency. One
approach is to explore trained models to identify how
decisions are made. After training, decision bound-
aries can be explored using local models around
predictions (Ribeiro et al. 2016), decision rules can be
extracted, or sensitivity analyses can be applied, where
changes in model outputs are observed as the input is
manipulated to gain insight into model behaviour
(Gilpin et al. 2019). Alternatively, there can be a focus
on types of models or modification that result in more
interpretable structures. For example, symbolic
regression algorithms aim to build functions from
observed data, by selecting mathematical operator and
operands that maximize fit on training data (Quade
et al. 2016; El Hasadi and Padding 2019), although
they have seen limited application in water quality
modelling (Jagupilla et al. 2015). Recent work has
investigated the incorporation of first principles or the
blending of data-driven and physics-based models to
increase intepretability and to better utilize small data
sets (Qin and Chiang 2019; Karniadakis et al. 2021),
with successful application to modelling fluid flow
(Raissi et al. 2019).
Several reviews of data-driven methods applied in
water resources are available in the literature, focused
on specific algorithms or application areas. The
majority of these reviews focus on the use of Artificial
987
Neural Networks (ANNs), with more limited discus-
sion of more descriptive models, such as Decision
Trees or Bayesian Networks or model interpretation
(Maier and Dandy 2000; Khataee and Kasiri 2011;
O’Reilly et al. 2018; Tyralis et al. 2019). Furthermore,
applicational areas have most commonly pertained to
hydrological modelling of water quantity and flows,
such as flood forecasting, rainfall-runoff modelling,
and streamflow (Maier et al. 2010; Tyralis et al. 2019).
As such, this review aims to capture the use of data-
driven models used more specifically for water quality
and drinking water treatment modelling. Furthermore,
efforts are taken to present alternative data-driven
models that focus on descriptive or explanatory
aspects of the modelling process. Common data-
driven methods are categorized and discussed based
on their application, along with a discussion of the
similarities and unique features. A review of the
application of these methods in water treatment
modelling focuses on how specific models or
approaches are best suited for specific modelling
tasks. Finally, a discussion of challenges, limitations,
and best-practices for building data-driven approaches
is presented.
2 Review of data-driven models
Data-driven modelling is a fast-expanding approach to
tackling a variety of challenges in many fields. There
are a significant number of different algorithms and
models discussed in the literature. For this review, a
few general classes of algorithms, based on their
objectives or tasks and input data format, are covered.
For each class, the most common and widely used
models are reviewed to present an overview of
possible approaches without muddying the discussion
with minutia.
A high-level categorization of model types can be
based on the characteristics of the dataset they are built
on or learn from: supervised vs. unsupervised learning.
Supervised models learn from input data that is
coupled with an associated target or label, while
unsupervised models are given input data with no
associated target (Murphy 2012). Unsupervised mod-
els typically are used to identify underlying structures
or properties in the dataset and can help identify
groupings of samples without prior knowledge how to
categorize the data (Goodfellow et al. 2016).
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A frequent objective of applying data-driven mod-
els to water quality data is for prediction. Prediction
implies a target variable associated with each sample.
Therefore, predictive models aim to learn underlying
relationships from historical data to determine the
correct label or target value of a new sample (Flach
2012; Finlay 2014). Predictive models have wide-
ranging applications to water quality modelling,
including the optimal treatment needed for changing
source water conditions, predicting treatment out-
comes, and anticipating changes to water quality due
to interventions or land-use changes (Maier et al.
2004; Wan et al. 2014). Regression tasks refer to the
prediction of a continuous numerical value given some
input. Examples of regression tasks would be the
prediction of dissolved oxygen levels in rivers (Elki-
ran et al. 2018), disinfection by-product formation
(Sadiq and Rodriguez 2004), or settled water turbidity
after coagulation (Juntunen et al. 2012). Classification
tasks differ in that the prediction is discreet, and the
goal is to assign a category to each sample. For
instance, classification tasks can include the use of a
subset of water quality measures to predict a water
quality index (Abba et al. 2020) or the conformance/
exceedance of some regulatory threshold (Yang et al.
2019).
Regression and classification both assume that
labelled data is available (i.e. supervised learning).
In many cases, large and high-quality labelled datasets
are challenging to generate. Therefore, an alternative
objective can be clustering, where the aim is to
identify patterns or homogeneous subsets of samples
with similar patterns or behaviours without labelled
data (Mohri et al. 2018). Clustering can be applied for
either predictive tasks, where an accurate grouping of
new samples is wanted based on structures discerned
from unlabelled historical data, or for descriptive or
exploratory tasks, where the process of identifying
groups within samples is the ultimate goal (Flach
2012). As an example of an illustrative clustering
study, Juntunen et al. (2013) utilized self-organized
maps (SOM) and K-means clustering to identify
typical and atypical process states in a water treatment
plant. By identifying these clusters, further analysis
can be carried out to determine the nature of water
quality deviations due to changing conditions.
Water quality conditions are a product of complex
environmental interactions and are highly temporally
and spatially variable. It can be problematic to apply
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deterministic modelling approaches with sharp bound-
aries between classes in complex and imprecise
systems, and fuzzy logic can provide a useful approach
to account for vague, qualitative, and inaccurate
information (Chau 2006; Li et al. 2016). The fuzzy
logic approach involves defining subsets of the data
without sharp boundaries using membership values.
Any given input can be assigned to several subsets
with a membership value, identifying the degree of
conformance with that subset (Harris et al. 2006). For
several water quality applications such as coagulation
dose prediction (Wu and Lo 2008; Heddam et al.
2012), pollution detection (Sahoo et al. 2005), and
solids concentrations (Banadkooki et al. 2020),
researchers have noted improved performance of
Adaptive Neuro-Fuzzy Inference Systems (ANFIS);
a neural network type algorithm that incorporates a
fuzzy logic approach.
An alternative objective of data-driven models
applied in water quality assessments is dimensionality
reduction. Dimensionality reduction aims to transform
some original representation to a lower-dimensional
representation while, hopefully, retaining important
features. For example, spectroscopic water quality
monitoring techniques, including UV–Vis, near infra-
red, or fluorescence, produce high-dimensional water
quality representations. These high-dimensional rep-
resentations can be challenging to use as inputs in
models, and it is often beneficial to identify only a few
key wavelength combinations that capture the signif-
icant features of the sample (Trueman et al. 2016).
Unsupervised reduction of dimensionality can be used
to improve subsequent predictive modelling tasks. For
instance, reduction of input data by principal compo-
nent analysis (PCA) or self-organized maps (SOM)
can be useful for improving neural network perfor-
mance (Maier et al. 2004).
2.1 Popular models
The selection of an appropriate model type is depen-
dant on the task as well as the kind and size of the
dataset. For each type of model, a large number of
possible modifications could be applied, and it is
impossible to identify one superior model for all tasks.
In this review, we focus on a few popular models,
identify some attractive and challenging characteris-
tics of these methods, and describe some modifications
that can be applied.
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An overview of models used in water resource and
treatment was generated based on keyword searches in
the Web of Science database since 1996. A total of
5,546 articles in ‘‘Water Resources’’ have utilized or
studied ANNs or neural networks (NNs), 1,127 have
utilized support vector machines or support vector
regression, 1,360 refer to decision trees, regression
trees or random forests, and 85 to Bayesian Networks.
Of the total 8,118 identified articles referencing data-
driven models in water resources since 1996, * 12%
(971) include keywords associated with water quality.
Most data-driven applications in water resources have
therefore focused on quantity, supply, and hydrologic
modelling challenges. Furthermore, the list was fur-
ther manually refined to better identify articles that are
more directly associated with drinking water treat-
ment. Based on our review of the articles, * 1% of
data-driven applications in water resources (102
articles since 1996) were directly applied to model
aspects of water quality during drinking water treat-
ment. Three subdivisions of water treatment applica-
tion areas were defined: [1] water treatment
operations, [2] source water quality modelling (in
the context of impacts on treatment), and [3] distribu-
tion system water quality. The distribution of articles
that are applied to these subcategories is presented in
Fig. 1. ANNs have been the most popular data-driven
model applied to water quality modelling in drinking
water treatment, particularly for water treatment
process or operation modelling.
55
50 Bayesian Networks
45 Decision Trees and Random Forests
Published Arcle Count
40 Support Vector Machines
35 Neural Networks
30
25
20
15
10
5
0
Source Water Water
Quality Treatment
Operaons
Fig. 1 Distribution of published articles directly applied to
model water quality associated with drinking water treatment
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2.1.1 Artificial neural networks
The application of ANNs to water quality and
treatment modelling has been practiced for several
decades since the early 1990s (Maier and Dandy
1996). They have been the most utilized type of data-
driven algorithm applied in the field (Tyralis et al.
2019), as evident from keyword searches in the Web of
Science database. ANNs are general function approx-
imators that map or transform a set of input values to
output values. The overall mapping is formed by
combining many simpler functions that occur within
the network. These simpler functions, referred to as
activation functions, typically involve summed
weighted input values being processed by simple
functions within nodes/neurons to produce an output
value that feeds into another layer of nodes (Fig. 2).
By arranging layers of nodes, input values pass
through a number of hidden layers to an output layer.
There is a high degree of flexibility in the number of
hidden layers, neurons per layer, and other structural
considerations. Networks with several hidden layers
can be referred to as deep networks. Deep networks or
deep learning is the concept that high-level represen-
tations of system properties or factors that influence a
system as a whole can be represented in terms of
several simpler representations. By having numerous
hidden layers, the network is capable of learning
nested representations of the data that could provide a
more complete picture of how high-level factors may
influence an observed output (Goodfellow et al. 2016).
ANNs are trained iteratively in a supervised way,
where network outputs are compared to known or
desired labels/values and weights are then slightly
adjusted within the network to minimize error on the
next pass (Aggarwal 2018). The most common
algorithm for optimizing ANNs by adjusting weights
Distribuon Total
System
Fig. 2 Example schematic of a neuron in a feed-forward
network. x are inputs, w are connection weights, f ðxÞ is the
activation function, and y is the layer output
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is error backpropagation (Eq. 1), where all the n
weights in a network are each adjusted (Dwi ) using the
the gradient of the error with respect to the weight
 
dE
dwi and a learning rate constant (c), which defines
the rate of weight adjustment (Rojas 1996).
dE
Dwi ¼ c ; fori ¼ 1; . . .; n ð1Þ
dwi
The choice of loss function explicitly defines the
objective of the task and gives the measure of error (E)
used in weight adjustment. Mean squared error (MSE)
would be appropriate for regression tasks where it is
desired for the network to predict a continuous output
accurately. As an example, the MSE error function can
be defined as shown in Eq. 2.
1X
p system’s previous state. As such, they are ideal for
E¼ ðy  ybi Þ2 ð2Þ
2 i¼1 i
where, yi is the network ouput for sample i.
ybi is the known value for sample i. p is the total
number of samples in the dataset.
For networks applied for categorization, cross-
entropy is used as a loss function to measure the
difference between two probability distributions (i.e.
the output probabilities of each class and the known
class). However, there is flexibility in defining loss
functions that can provide advantages to specific
modelling tasks. For instance, sparsity in the network
can be encouraged and help prevent overfitting by
encouraging small weights using weight decay or
P
penalties, where the square (L2 ¼ ni¼1 w2i ) or abso-
Pn
lute value (L1 ¼ i¼1 jwi j) of the n weights are added
to the overall loss function, or by adding in Kullback-
Liebler divergence criteria (Hosseini-Asl et al. 2016).
Many other modifications are available, and custom
loss functions should be considered when designing a
network. For example, in order to improve explana-
tions of NNs and promote interpretability, Ross et al.
(2017) included an additional term in the loss function
that penalizes the network when considering pre-
annotated irrelevant input parameters.
Both the activation and the loss functions play a key
role in defining the structure and ability of the network
to model a specific system. Activation functions
(Fig. 3) provide non-linearity in the model and can
take many forms including sigmoidal, hyperbolic
tangent (tanh), or rectified linear functions (ReLU)
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(Aggarwal 2018). The sensitivity of response for a
specific input range is unique to each activation
function, and certain functions are best suited for
specific situations. For instance, if it is known that
values should only take positive values (i.e. a water
quality measurement where negatives are not mean-
ingful, like turbidity), use of ReLU units that output 0
for any negative input (-1; 0 or a sigmoidal function
that always produces an output [ 0 could be
beneficial.
Simple and shallow NNs have been successful for
various water quality prediction tasks, however, there
is a wide range of network structures and learning
approaches that may be more appropriate for specific
tasks. Recurrent Neural Networks (RNNs) are a type
of network structure where outputs consider the
sequential data such as time-series. The structure’s
recurrent aspect can take several forms, including the
neurons in the hidden layers at time step t being
influenced by the values in the hidden layers at
times \ t. Long short-term memory (LSTM) networks
are a specific form of RNN that are well suited for
modelling time series and have recently been applied
in natural water monitoring and predictions success-
fully (Wang et al. 2017, 2019; Zhou et al. 2018;
Barzegar et al. 2020). Convolutional Neural Networks
(CNNs) train ‘filters’ or spatial patterns in inputs and
therefore consider the local context of data. As such,
this approach is effective for image processing-type
tasks. CNNs have recently been shown to be useful for
processing spectral measures of water quality (Chen
et al. 2020a) and have application in utilizing satellite
imagery to aid water quality predictions (Pu et al.
2019).
2.1.2 Decision trees
Decision trees (DT) are simple but effective super-
vised learning methods most commonly applied to
classification tasks; however, they can be adapted for
regression. DTs model variability in the target variable
by sequentially splitting input variables at learned
thresholds (Everaert et al. 2016). A node in the tree
represents a feature or variable, and the branches from
that node are possible values that the variable can take
(Kotsiantis 2007). The overall goal is to split the target
variable into homogenous groups based on a sequence
of decisions (De’ath and Fabricius 2000). Splits can
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Fig. 3 Example common
activation functions that
provie non-linear
transformation of some
input (x) to an output (y)
take several forms, depending on the variable type. For
instance, numerical inputs are split based on being
greater or less than some threshold value, and
categorical inputs are split based on the levels
associated with that variable (De’ath and Fabricius
2000). Figure 4 shows a simple decision tree structure,
where categories of a response variable are ‘decided’
on based on binary splits of several inputs. In the
example shown, colony forming units (CFU) of
Eschericia coli in a source water (Fraser River, British
Columbia) are predicted based on several water
quality parameters, including coliform counts, water
temperature, turbidity, and conductivity. The visual
representation of the tree (Fig. 4) shows the undivided
data at the top (the root node), and each split is called a
branch with associated leaves, which are subsets of the
data based on the division.
Decision trees have several unique advantages and
are well suited for several water quality modelling
tasks. They can handle diverse types of input data, are
computationally efficient to train, are easy to interpret,
Fig. 4 Decision tree applied to predict Escherichia coli levels
(either [ or \ 20 CFU/100 mL) based on source water char-
acteristics. End nodes (bottom row) represent classification of
991
and can effectively handle missing or incomplete data
(Rokach and Maimon 2015). Interpretability is impor-
tant to many modelling tasks, and through easily
observed splits in data based on learned branches and
leaves, decision trees provide an interpretable descrip-
tion of the systematic structure in datasets. For
example, in reference to Fig. 3, when coliforms are
low (B 20.5 CFU/100 mL or furthest left branches),
the model predicts low E. coli concentrations. How-
ever, when coliforms are above 21.5 CFU/100 mL
and when temperature [ 19.95 °C, we can expect
high E. coli concentrations (furthest right branches).
There are several approaches to building trees that
aim to identify features that best divide the data and
ways to recursively partition the data into child nodes
using splitting criteria that maximize information gain
and minimize node impurity (Gokgoz and Subasi
2015). Splitting criteria depends on a measure of
impurity in a given set of data at any given node (IðSÞ).
When a set of data, S with n samples, is split into two
subsets S1 with n1 samples and S2 with n2 samples, the
targets, input variables (coliform counts, conductivity, hardness,
turbidity, and water temperature) are split based on a learned
threshold to best categorize E. coli levels
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information gain can be calculated as shown in Eq. 3.
The impurity is a representation of how homogenous
each node is and the Gini index is a common metric of
impurity (Eq. 4) (Krzywinski and Altman 2017). The
impurity measure will be at a minimum when only a
single class is present in any given node.
Information GainðS1 ; S2 Þ ¼ I ðSÞ
1
 ð n1 I ð S1 Þ þ n2 I ð S2 Þ Þ
n
X
d 2.1.3 Bayesian approaches
Gini index : I ðSÞ ¼ pi ð 1  pi Þ
i¼1
where, pi is fraction of samples belonging to class i in
the subset. d is the total number of classes.
Trees can be grown until a split does not improve
the homogeneity or information gain of subsequent
nodes over some cut-off value. Frequently the result-
ing tree determined by the splitting criteria will be
overly large since the algorithm has maximized the
ability to categorize samples correctly. Large trees are
more complex to interpret and can lead to issues of
overfitting. As such, tree pruning is carried out after
building the tree to remove redundant splits and re-
evaluate the trade-off between prediction accuracy
and tree size.
A common type of decision tree method is the
Random Forest (RF) approach. RFs are an ensemble
type approach to decision tree classification/regres-
sion. Multiple trees are grown from the same dataset,
and predictions are the most frequent (classification)
or average (regression) output from the parallel
models (Breiman 2001). For each independent tree
grown in the ensemble, randomness is introduced by
taking a bootstrapped sample of the input data. At each
node, only a random subset of input variables is
considered for splitting (Gokgoz and Subasi 2015). As
such, each tree will be unique since not all data (i.e.
from bootstrapping) and variables are considered in
each tree. An ensemble method with relatively uncor-
related trees increases the ability for the model to
generalize since each error between trees should also
be independent (Qi 2012). Furthermore, since splitting
is only being carried out on a subset of features, the
dimensionality is effectively reduced. As such, RFs
perform well in situations with high likelihood of
overfitting, such as limited dataset sizes, complex
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interactions between variables, and high dimension-
ality (Gokgoz and Subasi 2015). This often results in
improvements to prediction accuracy on test data. For
example, in reference to the example above (Fig. 3),
prediction accuracy on a test set was improved from
71.4% (decision tree) to 85.7% when using an RF
approach. Although RFs can be more challenging to
interpret compared to single decision trees directly,
several approaches to identifying variable importance
in a RF are also available (Tyralis et al. 2019).
ð3Þ
ð4Þ
The Bayesian approach involves updating beliefs
about a system or probability of hypotheses with the
inclusion of new evidence. A more detailed account of
differences between classical statistical approaches
and a Bayesian approach can be found in Ellison
(2004), but can be briefly summarized as follows.
Bayesian inference identifies the probability of a
hypothesis given observed data and incorporates prior
belief about the system, while the frequentist view-
point assesses the probability of observed data given a
hypothesis. The Bayesian definition of probability is
the degree of belief in the likelihood of an event, while
a frequentist approach defines the probability of the
frequency of an event. Some of these characteristics
are evident in Baye’s theorem, which updates the
probability of a hypothesis (H) based on new evidence
or observation (E), written as PðHjEÞ and referred to
as the posterior probability:
PðEjHÞ  PðHÞ
PðHjEÞ ¼ ð4Þ
PðEÞ
where,PðHÞ is the probability of the hypothesis prior
to new evidence ðE) and is referred to as the prior
probability.
PðEÞ is the probability of that evidence.
PðEjHÞ is the probability of evidence given the
hypothesis.
The Bayesian approach can be well suited to
environmental systems since the uncertainty of input
parameters and the hypothesis can be easily incorpo-
rated or interpreted. Given the complexity of environ-
mental systems, modelling approaches that emphasize
uncertainty in measurements and outputs and flexibil-
ity to incorporate new evidence may be ideal in many
situations (Reckhow 1999). Furthermore, evidence or
Rev Environ Sci Biotechnol (2021) 20:985–1009
observation of environmental systems is not collected
without prior knowledge about the system, which can
be readily captured in the prior probability (Abbaspour
et al. 1996). Two types of Bayesian models are
commonly used for modelling environmental systems:
hierarchical models and Bayesian Networks. Both
look to capture conditional dependencies between
variables and utilize Baye’s theorem to update beliefs
but differ in how they are practically applied (Uusitalo
2007).
Hierarchical Bayesian models have proven to be
highly valuable for modelling complex environmental
processes (Wikle 2003; Wan et al. 2014; Mei et al.
2014). The hierarchical approach looks to model
environmental systems, not from a joint perspective
(i.e. all observations together as a joint probability),
but rather the collection of random variables decom-
posed into several conditional models (Wikle 2003).
This approach can be particularly useful when incor-
porating spatial or temporal variability into models
since the regression parameters and distributions of
parameters can be varied over spatial or temporal
scales (Wan et al. 2014). As an example of application
to water quality modelling, this modelling approach
has been utilized for identifying the role of land use or
temporal variability on source water quality (Wan
et al. 2014; Mei et al. 2014). A classical approach to
hierarchical modelling is possible; however, the
Bayesian paradigm has been most often used in this
context and may be better suited for complex scenarios
by allowing for subjective priors (Wikle 2003).
Bayesian Networks (BNs) or Bayesian Belief
Networks (BBNs) have also seen successful environ-
mental and water quality modelling applications
(Aguilera et al. 2011). BBNs are graphical models
that capture probabilistic relationships between vari-
ables of interest. The structure of BNs comprises
nodes representing variables and directed arcs or links
between variables which encodes dependence
between nodes (Kabir et al. 2015). The arcs or links
are unidirectional in influence, showing the depen-
dence of a child node on the condition of the parent
node. BNs allow for both predictive and diagnostic
evaluations. Probability distributions can be modified
in both directions based on evidence, meaning the
probability of causes (parent nodes) can be calculated
given the consequences (child nodes) as well as
consequences given causes (Uusitalo 2007). Once
developed, BNs can be useful for knowledge
993
exploration since with observation of evidence related
to one variable, the probability distributions for other
nodes can be updated and a sense of impact can be
discerned (Aguilera et al. 2011). The ability to update
probability distributions for all variables given one
observation also makes exploration or explanation of
BN-based decisions interpretable.
BNs have several other characteristics that are well
suited for modelling environmental processes. Due to
the probabilistic model output, confidence or uncer-
tainty in the hypothesis or prediction can be easily
interpreted (Uusitalo 2007). Furthermore, BNs can
utilize incomplete data to make predictions and are
efficient with small sample sizes (Aguilera et al. 2011;
Fenton and Neil 2012). In particular, incomplete data
with missing values is common in water quality
monitoring and can be a major issue when building
predictive models. The major limitations of BNs
include the inability to include cyclic relationships
(i.e. there can be no loops or cycles to dependencies
between variables), and it is more cumbersome to deal
with continuous variables. As such, BN modelling is
often only applied to discreet data, and if discretizing
continuous variables, this can lead to the introduction
of biases.
3 Review of data-driven modelling for drinking
water treatment
In addition to the wide variety of modelling
approaches available, there is a significant breadth of
water quality applications that have seen benefit from
data-driven approaches. This section aims to give an
overview of areas of opportunity for applying data-
driven models to model source water quality and water
treatment operations. The focus is on how specific
models or approaches are best suited to varying
situations and the possible role data-driven methods
have in improving water treatment.
3.1 Source water quality
Knowledge of source water quality is crucial for
optimal water resources management and water treat-
ment process design and operation. There have been
several studies that take a data-driven approach to
model environmental or source water quality.
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Data-driven source water monitoring is an area of
opportunity for identifying key factors driving water
quality changes in source waters that may impact
treatment operations. For example, Mei et al. (2014)
applied factor analysis and clustering methods to
identify predominant organic pollution sources and
identify causes of variations in surface water quality.
Tesoriero et al. (2017) used RFs to predict redox-
sensitive contaminants in groundwaters and estimated
variable importance based on the sensitivity of model
accuracy to permutations in input variables. This
approach identified major factors driving levels of
nitrate, iron, and arsenic in groundwater, such as crop
coverage, water table depth, and geological forma-
tions. Bayesian hierarchical models can account for
interactions between variables and allow for regres-
sion parameter distributions to be varied on spatial or
temporal scales. As such, this approach has been
useful for identifying key parameters that influence
temporal and spatial changes in surface water quality
(Mei et al. 2014; Guo et al. 2019). The factors driving
water quality changes identified by these data-driven
models could be utilized to improve policy decisions
for water resources management and the design or
operation of water treatment systems, which can
benefit from future predictions under various scenar-
ios. For example, (Debnath et al. 2015) predicted a
surface water vulnerability index for various potential
drinking water sources to climate change impacts
using an ANN. These predictions were utilized to best
select a water source for a drinking water supply.
Identification of disruptions or pollution in water
sources is also a major area of data-driven model
application. The premise is that algorithms would be
capable of identifying signatures of different ‘water
types’ that would indicate their origin. Rapidly
identifying anomalous events could serve as an early
warning system for water treatment operations and
help mitigate risk from short-term contamination
events. ANN type approaches have been popular for
this application, including identifying signatures of
water originating from various geological formations
or associated with agricultural or mining activities
(Keskin et al. 2015), predicting the presence of
contaminants such as pesticides (Sahoo et al. 2005),
or wastewater in groundwater (Stedmon et al. 2011),
as well as identification of contaminants such as
polycyclic aromatic hydrocarbons (Ferretto et al.
2014; Li and Peleato 2021). Detection of abnormal
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water quality or contamination events can also be
accomplished by analysis of model residuals. The idea
is that during normal water quality conditions, a model
built on historical data should produce accurate
predictions of some easy-to-measure parameter, how-
ever, large errors will result during low frequency and
abnormal conditions (Perelman et al. 2012). Other
approaches to measuring conformance or similarity
between time series have also been utilized to detect
anomalous water quality periods in source waters,
such as conformance with normal distributions (Deng
and Wang 2017).
ANNs have been utilized to predict future water
quality conditions in sources, including turbidity,
conductivity COD, TOC, chlorophyll-a, or ammonia
several hours in advance to act as early warning
systems for challenging treatment scenarios (Mulia
et al. 2013; Burchard-Levine et al. 2014; Delpla et al.
2019; Jin et al. 2019). To predict future water
conditions in the source, it is important to consider
the time-dependence of observations. Researchers
have investigated several modifications to ANN
structures that include lagged inputs to predict future
conditions. For example, Burchard-Levine et al.
(2014) utilized defined time-lagged inputs to predict
future water quality conditions (e.g. ammonia or
chemical oxygen demand). However, time-lags will
be variable depending on season and other hydrolog-
ical considerations (Delpla et al. 2019). Recurrent
neural network structures include connections
between observations at different time-steps and are
possibly more suitable for analyzing sequential or
time-series data. A persistent issue with recurrent
models is the capabilities to capture details in short-
time scales (e.g. day-to-day fluctuations) while also
considering long-term dependencies (e.g. seasonal
fluctuations). LSTMs are a type of recurrent neural
network that includes gates between steps that allow
for retaining previous information only if relevant and
modulating the information that is added to a current
state (Goodfellow et al. 2016). This approach can
therefore effectively retain long-term dependencies, if
relevant, while also considering short-term changes.
Recent LSTM type models have produced promising
results for predicting water quality parameters such as
dissolved oxygen levels and cyanobacteria blooms
(Wang et al. 2017; Lee and Lee 2018; Zhou et al. 2018;
Liu et al. 2019; Barzegar et al. 2020). Jia et al. (2021)
recently demonstrated the integration of physical laws
Rev Environ Sci Biotechnol (2021) 20:985–1009
with an LSTM to predict lake temperatures. The
method developed integrates the law of energy
conservation (i.e. balances between incoming heat
fluxes and outgoing heat fluxes results in a change in
thermal energy) as additional states in an LSTM
structure. The approach of blending machine learning
with physics-based models and constraints is a
promising approach to address major challenges with
data-driven methods including ensuring models con-
form to known physical laws, more efficient use of
small datasets, and improving model generalization
(Jia et al. 2021).
Data-driven approaches have also been used to
estimate the occurrence of pathogens or indicator
bacteria in source waters. Standard methods to quan-
tify microbial water quality involve the cultivation of
organisms, such as coliforms or Escherichia coli
(E. coli), in a lab, and therefore, results are severely
delayed (18 h ?) (Avila et al. 2018). There could be a
significant benefit to recreational water management
and setting drinking water treatment objectives if
models could produce accurate microbial water qual-
ity predictions day-to-day. Several different modelling
approaches have been investigated, including Baye-
sian hierarchical regression (Farnham and Lall 2015),
Bayesian networks (Avila et al. 2018; Panidhapu et al.
2020), symbolic regression (Jagupilla et al. 2015),
neural networks (Thoe et al. 2014; Zhang et al. 2015),
and decision tree methods (Stidson et al. 2012; Thoe
et al. 2014; Brooks et al. 2016) to predict the
concentrations of indicator microorganisms in waters.
In many of these studies, several methods were
compared, with a common finding was the superior
performance of decision tree type methods, such as
random forests (Brooks et al. 2016; Mohammed et al.
2018) or classification trees (Thoe et al. 2014).
Decision trees generate predictions based on splitting
at specific variable thresholds. This categorical or
fuzzy approach may provide specific advantages for
modelling systems with significant variabilities, such
as predictions based on microbial indicator measures.
Since there is no perfect indicator, some level of
variability or uncertainty is inherent, and a fuzzy
approach may be well suited to these types of
situations. Jagupilla et al. (2015) demonstrated the
use of symbolic regression for water quality modelling
to estimate E. coli concentrations based on river flows.
The symbolic regression approach allowed for defin-
ing smooth non-linear functions that best represented
995
observed data and were used to explore the response of
E. coli to variations in river and tributary flows
(Jagupilla et al. 2015).
To date, studies analyzing source water quality and
influencing factors have not regularly integrated
results with treatment operations. Ultimately the
efficiency, treatment needed, and quality of treated
water will depend heavily on source water quality. For
example, the growing popularity of risk-based water
management and treatment objectives requires cred-
ible and reliable knowledge of source water quality
(e.g. pathogen concentrations) (Hamilton et al. 2018).
As such, there is an opportunity to both inform water
treatment operations of short-term water quality
events (e.g. turbidity spikes (Delpla et al. 2019)) and
help address long-term impacts on water quality due to
land management and climate change using projec-
tions from source water quality models.
3.2 Treatment process modelling
Early data-driven water quality modelling applica-
tions focused on predicting effluent or treated water
quality from water treatment facilities. A data-driven
approach allows for not explicitly defining the physics
of process models, which can be cumbersome and rely
on difficult-to-measure parameters (Juntunen et al.
2013). Predicting effluent quality during treatment
could help reduce time delay in process feedback
loops and help define operational parameters to
optimize effluent quality. Through constructing a
model that relates influent quality, an applied treat-
ment, and resulting effluent quality, adjustments to the
applied treatment can be carried out with better
knowledge of the ultimate impacts on effluent quality.
Furthermore, there is a significant opportunity to
improve process efficiency and enable automation if
effluent quality can be accurately predicted (Fig. 5).
Overtreatment or undertreatment can be avoided by
reducing the need for conservative operational deci-
sions to ensure adherence to effluent quality thresh-
olds. Previous studies have looked to increase the
speed and accuracy of effluent quality prediction and
evaluation without considering complex treatment
phenomena. For example, data-driven models can be
implemented to improve predictive process control to
ensure chlorine is not underdosed (public health risk)
or overdosed (forming excessive DBPs, tase and
odour) during treatment (Wang et al. 2020b).
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Fig. 5 Example of treatment scenarios based on constant
applied treatments versus use of models relating influent quality,
treatment applied, and treated water quality. No adjustment of
treatment due to changing source water quality leads to over-
Initially, simple and straightforward feedforward
ANNs with one hidden layer were used for predicting
several effluent parameters, including colour, turbid-
ity, and performance of filtration, coagulation, and
softening processes (Gagnon et al. 1997; Baxter et al.
1999, 2001; Maier et al. 2004). Simple ANNs remain
as a very popular machine learning algorithm used for
effluent quality prediction (Abba et al. 2020), likely
due to the simplicity of building and training dense
neural networks with few hidden layers. There are
several limitations with the historical application of
simple ANNs for treatment prediction. For instance,
the structure is not amenable to modelling time-series
and accounting for the variable delay between effluent
water quality and the monitored parameters in the
source water or during treatment is challenging.
Furthermore, shallow networks with few hidden layers
are limited in their ability to describe overall mappings
through a nested hierarchy of lower-dimensional
representations (Goodfellow et al. 2016).
Chemical coagulation is a complex water treatment
process applied to remove suspended particles and
organic matter and has received significant attention
from data-driven models (Gagnon et al. 1997; Maier
et al. 2004; Chen and Hou 2006; Wu and Lo 2008;
Griffiths and Andrews 2011; Heddam et al. 2012; Kim
and Parnichkun 2017). Many water quality parameters
that are highly variable in source waters, including
temperature, turbidity, ionic strength, zeta potential of
particulates, conductivity, organic matter concentra-
tions, and particulate composition, will directly or
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treatment and variable drinking water quality. Automation
requires improved modelling methods to strengthen relation-
ships with treatment
indirectly impact the process’s overall efficiency
determine the optimal coagulant dose (Gomes et al.
2015). Most commonly, applied coagulant doses are
set by operator experience and/or bench-scale jar tests
that identify optimal conditions through trial and error
(Wu and Lo 2008; Kim and Parnichkun 2017). This
approach can be problematic for responding to rapid
source water changes and the reliance on operator
expertise to capture the complexities of the coagula-
tion process fully. Therefore, data-driven methods are
used for coagulation process monitoring to speed up
the responses to raw water changes. While several
studies have reported high accuracy for predicting
coagulant doses based on water quality indicators
there has been more limited attention on how to
implement the models to inform process decisions.
Maier et al. (2004) and Griffiths and Andrews (2011)
described inversed ANNs, where coagulant doses are
predicted based on treated water quality objectives
(i.e. settled water). However, these inversed models
predict coagulant doses that were applied (based on jar
tests), rather than directly suggesting optimum doses
to control water quality parameters. The indirect use of
inversed ANNs in plant operations was reported by
Baxter et al. (2001). More recently, Wang (2016)
utilized an SVM to provide real-time assessments of
source water quality that was then utilized to provide
feedforward control of alum and ozone doses.
Consideration of time-dependence is a key compo-
nent to predicting coagulation, or any other processes,
performance. Accounting for time dependence has
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often been accomplished by pre-defined lagged inputs,
such as values from yesterday or previous hours to
account for process times (Wu and Lo 2008; Griffiths
and Andrews 2011). As such, the models are highly
dependent on time-delay and pre-specified input lags
will impose rigidity on the network. Any changes to
the system that would alter process time-delays (such
as flow rate) may invalidate any generated model. In
cases where a lagged target variable (i.e. coagulant
dose) is used to predict a current target variable in
systems with relatively slow change rates, significant
overfitting may occur. For example, reported predic-
tions in several studies using lagged inputs appear to
replicate actual data with the same lag (i.e. prediction
for today = yesterday’s value) (Wu and Lo 2008; Liu
et al. 2019; Barzegar et al. 2020). The unclear
dependence of predictions on previous values further
illustrates the need for interpreting data-driven models
and identifying variables most influential on decisions.
Prediction of disinfection by-product (DBPs) for-
mation is a significant area of application for data-
driven and process-based modelling efforts (Chen and
Westerhoff 2010; Singh and Gupta 2012). The
formation of DBPs from the reactions between natural
organic matter (NOM) and chlorine residuals has been
studied (Sadiq and Rodriguez 2004). DBP formation
prediction is an attractive area of application for data-
driven models since DBP concentrations are relatively
difficult to measure compared to many other control
parameters, and data collection frequency is low (i.e.
months between measurements). Therefore, it is
difficult to change day-to-day operations to limit
DBP formation using monitored values. Furthermore,
the reaction between chlorine and the highly chemi-
cally variable organic compounds present in natural
waters make the reaction and the ultimate formation of
DBPs complex to predict (Pifer and Fairey 2012). This
chemical diversity of NOM ultimately results in a
large number of possible DBPs that can be formed
(Wagner and Plewa 2017). Due to difficulties in
measurement methods providing information on
NOM characteristics (Matilainen et al. 2011) and
complexities of chlorine reaction, data-driven
approaches have significant theoretical advantages
over mechanistic modelling of DBP formation.
Data-driven approaches, including ANNs and sup-
port vector machines (SVMs), have been implemented
to predict regulated and unregulated DBPs with good
results. However data used in assessing these models
997
are often generated in controlled conditions where
contact times, chlorine doses, and water quality is
consistent (Kulkarni and Chellam 2010; Singh and
Gupta 2012; Peleato et al. 2018). Ultimately the
concern with DBPs is the levels at consumer’s taps or
in the distribution system rather than exiting a
centralized treatment system. Generally, distribution
system water quality is difficult to model, due to large
variations in water age, pipe conditions, nonlinear
interactions of water quality, and often rapidly
changing hydraulics (May et al. 2008). Previous
studies applying data-driven approaches to the pre-
diction of turbidity in distribution systems have
demonstrated that predicting distribution system water
quality with appreciable lead times is challenging and
future work in this area is needed (Meyers et al. 2017).
As such, contact time between chlorine and NOM in
real distribution systems is challenging to predict and
adds considerable complexity (Kulkarni and Chellam
2010). Recent work has shown considerably better
performance of Radial Basis Function (RBF) ANNs
for predicting haloacetic acids in distribution systems
compared to conventional linear or log-linear models
(Lin et al. 2020). Further research is needed to assess
data-driven models’ ability to predict DBPs in distri-
bution systems with consideration for variable contact
times and water quality.
In addition to the DBP formation predictions in
distribution systems, there is significant opportunity in
other applications to predicting distribution system
water quality. A common water quality concern in
distribution system is maintaining adequate disinfec-
tant residuals (e.g. chlorine or chloramines), while
avoiding excessive levels that may result in taste and
odour issues or high DBP concentrations (Cordoba
et al. 2014). Chlorine decay and reactions with pipe
biofilms, corrosion, and other processes are difficult to
predict by process-based models (Soyupak et al.
2011). As such, data-driven approaches, such as
ANNs, have been applied to predict chlorine levels
at specific points in the distribution system to aid in
informing dosing levels at treatment plants or booster
stations (May et al. 2008; D’Souza and Kumar 2010;
Soyupak et al. 2011). There is also interest in utilizing
data from distributed sensors in distribution systems to
identify deviations from baseline to indicate anoma-
lous or contamination events (Dogo et al. 2019).
Several approaches have been taken to identify these
events, including analysis of ANN residuals followed
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by Bayesian sequential analysis (Perelman et al.
2012), SVMs (Oliker and Ostfeld 2014a; Tinelli and
Juran 2019), NN-SVM hybrid models (Zou et al.
2019), SVMs to identify outliers followed by sequence
classification (Oliker and Ostfeld 2014b), and Baye-
sian Networks (Murray et al. 2012).
3.3 Applications to processing sensor data
Some water quality sensors generate a significant
amount of data; however, results can be challenging to
interpret or utilize in subsequent models without
preprocessing by data-driven algorithms. Notably,
data-driven modelling of water quality sensor data has
focused on the processing of spectroscopic data, such
as ultraviolet absorbance or fluorescence data. Spec-
troscopic measures can provide several advantages,
including low sample acquisition times, non-destruc-
tive analysis, and real-time monitoring capability. For
example, the use of fluorescence spectroscopy for
water quality analysis has gained significant traction in
water quality assessments and is utilized in source
water monitoring and water treatment process moni-
toring (Bridgeman et al. 2011; Heibati et al. 2017).
However, the measured fluorescence or absorbance
spectra are often high-dimensional (thousands of
variables or monitored wavelengths), which can
complicate analysis and the use as model inputs
(Murphy et al. 2014). Furthermore, many chro-
mophores or fluorophores in water absorb and emit
light in overlapping wavelength bands, giving rise to
issues separating independent signals (Murphy et al.
2013).
To address these issues, unsupervised processing
techniques have been applied, such as parallel factors
analysis (PARAFAC) (Murphy et al. 2013) or princi-
pal component analysis (PCA) (Peiris et al. 2010).
Unsupervised or self-supervised dimensionality
reduction approaches using neural networks such as
self-organizing maps (SOMs) (Bieroza et al. 2011) or
autoencoders (Peleato et al. 2018) have also been used.
These algorithms can provide a reduced representation
of dataset characteristics with minimal loss of essen-
tial information. The type of algorithm applied will
significantly influence the representation and subse-
quent analysis. PARAFAC is often constrained to
provide non-negative representations, and the model is
developed with expert guidance to ensure representa-
tions conform with the physical understanding of light
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absorption and fluorescence emissions, such as the
impossibility of several fluorescence emission peaks
for one compound. As such, models based on
PARAFAC analysis are more interpretable, and model
outputs can be more easily traced back to specific
fluorescence spectra that resemble real fluorophores
(Murphy et al. 2014). This interpretability can be
useful for improved understanding of chemical char-
acteristics, but comes at the cost of increased error or
loss of information moving between the original and
reduced dimensionality (Bro 1997). Algorithms such
as PARAFAC or PCA include several assumptions,
including tri-linearity of the spectral data, which may
not hold true for all systems (e.g. peak shifts with pH
or interactions with other compounds). Furthermore,
PARAFAC assumes that components absorb and emit
photons independent of each other, which may be
invalid if processes such as charge-transfer interac-
tions are significant between chromophores (Sharpless
and Blough 2014; McKay et al. 2018).
Coupled with unsupervised dimensionality reduc-
tion techniques, fluorescence analysis has seen signif-
icant application in the characterization of organic
matter in water. These representations have been
utilized in improved understanding of process changes
(Sanchez et al. 2013; Shutova et al. 2014), prediction
of disinfection by-product formation (Pifer and Fairey
2012; Trueman et al. 2016), and identification of
pollution in source waters (Stedmon et al. 2011; Yang
et al. 2019). Researchers have also employed super-
vised learning algorithms that are well suited for
multivariate datasets such as partial least squares
(PLS) regression or the use of ANNs. For example,
Bieroza et al. (2011) compared the use of various
dimensionality reduction techniques and regression
models to predict TOC removal during water treat-
ment. The authors identified similar performance with
decomposed data (i.e. using PARAFAC or a SOM)
followed by regression by PLS or an ANN. Trueman
et al. (2016) investigated several approaches to
identify fluorescence features for the prediction of
disinfection by-product formation potentials and
found that boosted regression trees were particularly
successful at identifying a smaller subset of fluores-
cence features needed to provide an accurate predic-
tion of trihalomethane formation potentials.
In addition to characterizing NOM, data-driven
interpretation of spectroscopic data may also used to
detect several aqueous pollutants,
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including constituents of wastewater (Stedmon et al.
2011), polycyclic aromatic hydrocarbons (PAHs)
(Yang et al. 2019), organic contaminants such as
phenol (Yu et al. 2018), and cyanobacterial pigments
(Harris and Graham 2017). Novel modelling
approaches such as utilizing Convolutional Neural
Networks coupled with decision trees to interpret NIR
data for predicting COD levels have been recently
investigated (Chen et al. 2020a).
4 Challenges, limitations, and opportunities
4.1 Availability of reliable data and small dataset
challenges
A pervasive challenge in the application of data-driven
or machine learning methods in water quality mod-
elling is the typically small size of water quality
datasets. From other fields, there is an association of
increasing model performance with increasing sample
size (Zhang and Ling 2018). In studies that utilize
variables collected via grab samples or laborious
analysis techniques, such as pesticide concentrations
(Sahoo et al. 2005) or disinfection by-products (Lin
et al. 2020), there is a significant limit on the number
of labelled samples available. With small sample
sizes, issues of overfitting (or loss of generalization) is
accentuated. Given the number of trainable parameters
in neural networks, or other data-driven algorithms
contrasted with low numbers of high-dimensional
data, the ability to accurately capture real system
behaviour is challenging (Raissi et al. 2019). Real-
time data from water treatment operations is increas-
ingly available and can be used to generate large, high-
frequency datasets. However, it should be considered
if the increase in dataset size increases knowledge
regarding a specific modelling task. For example,
high-frequency data of relatively constant water
temperatures do not necessarily lead to more informed
models, despite a large number of samples. Dataset
sizes for select articles identified through Web of
Science searches are summarized in Fig. 6. These
articles directly deal with data-driven water quality
modelling in drinking water treatment operations and
reported the dataset size used. Small dataset sizes
(\ 500) are most prevalent; however several studies
utilized large sample numbers (5,000 ?). Predomi-
nantly large sample sizes were generated from routine
999
Fig. 6 Distribution of data set sizes used in data driven
modelling of water treatment. Studies included are those where
sample numbers were available in the paper
real-time measures (e.g. chlorine residuals, turbidity,
pH) of distribution systems (Murray et al. 2012; Zou
et al. 2019) and source waters (Chen et al. 2020b).
Another challenging characteristic of some water
quality datasets is the relatively high dimensionality
compared to the number of samples. Increasing
dimensionality can be enticing since more measured
variables may describe the system more completely;
however with more dimensions comes the need for
more samples to adequately cover the entire sample
space (i.e. the curse of dimensionality) (Bishop 1995).
Pre-processing techniques and approaches to model
validation are particularly important when datasets
contain a limited number of complete records. Several
water quality studies have noted improved perfor-
mance from first applying methods to simplify input
parameters (e.g. variable selection May et al. 2008;
Tomperi and Leiviskä 2019) or simplifying the
problem domain by clustering (Kim and Parnichkun
2017), or pre-processing through data-driven algo-
rithms such as SVMs or ANNs (Oliker and Ostfeld
2014b; Zou et al. 2019).
4.2 Data preparation and preprocessing
considerations
A model’s performance and the validity of the results
can be highly dependent on how the data was collected
and processed prior to learning or prediction. Water
quality data is often incomplete, noisy, and not
necessarily collected in a consistent way. Therefore,
data preparation steps to interpolate missing values (if
appropriate), correct measurement error, remove out-
liers, and ensure observed data is representative of the
system being studied are needed to ensure data-driven
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approaches are able to identify useful patterns in the
data (Zhang et al. 2003).
There are several questions that should be raised
when preparing datasets. Beyond the size of the
dataset, as discussed previously, applying data-driven
models requires thought about overall balance or bias
within the data sets (Wang et al. 2020a). Are some
specific sample types or classes overrepresented?
Have sufficient examples of a characteristic that you
want to differentiate been included? Does the dataset
represent expected variance in water quality over
seasons? To aid in data preparation, dataset explo-
ration and visualization is a crucial step to identify any
possible issues and aid in removing outliers and
ensuring dataset balance is considered. These consid-
erations are task, data, and objective specific, and
therefore it is challenging to define hard-fast data
preparation rules. Therefore, expert judgment should
be applied when considering when to remove outliers
and how to prepare the data best. For example, care
should be taken not to remove outliers simply because
they deviate strongly from other observations. The
observed outlier may be an accurate observation and
should then be considered part of the modelling task.
There is a risk in always removing highly deviant
samples since this can significantly bias the training
data to represent a possible system behaviour and
artificially inflate model performance.
Once the data is collected, prepared, and formatted,
preprocessing is used to adjust the data for learning or
prediction tasks. This step is sometimes neglected or
carried out without much thought, but strongly
impacts the overall performance of the model and
ultimately the value of predictions (Garcı́a et al. 2015).
One of the most common preprocessing steps is data
normalization. The attributes or measured values for
specific variables may be in scales that are not
appropriate for specific algorithms being used. Fur-
thermore, if several variables are measured on differ-
ent scales, algorithms may incorrectly favour variables
with higher variability. Min–max normalization nor-
malizes the original scale of a variable to some new
specified interval, often [0,1] or [-1,1]. Normalization
to [0,1] is common for ANN inputs and often results in
better training speed and performance. Mean centering
or z-score normalization is where values are normal-
ized based on a normal distribution to the mean of the
observed range. Compared to min–max normalization,
this approach can be better suited for situations where
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outliers (i.e. high max or min values) would strongly
skew the normalized data.
4.3 Overfitting, underfitting, and validation
of models
Many powerful data-driven approaches can yield
impressive results using training data while perform-
ing poorly on new or unseen samples. When using
only observed data to build a model, it is not
reasonable to assume that all system behaviours were
captured and therefore model validation for a specific
purpose is a critical step in establishing useful
environmental or water quality models (Humphrey
et al. 2017).
The overall goal is to produce an accurate and
generalized model, or one that has captured true
underlying processes and will therefore perform well
on previously onobserved inputs (Goodfellow et al.
2016). Poor performance on unseen samples can be
referred to as high generalization error and generally
describes issues of overfitting. Overfitted models may
produce low error on data used in the training
processes, but fail to accurately predict behaviour in
a more general sense. However, while overfitting
should be avoided, there is a balance with the objective
to also generate a model that can provide accurate
predictions. Models can perform equally on training
and unseen data (not overfitted), while also having
overall poor performance. When the model is not able
to capture all the behaviour of the system, it is
underfitted and therefore has limited predictive accu-
racy (van der Aalst et al. 2010).
When assessing a predictive model, it is imperative
to separate a test and/or validation subset of samples
that are not used during the training process. The
general idea is the training set should be used to
develop the model and the test set for reporting model
performance. Without this split or observing perfor-
mance on the test set during model development,
significant bias can be introduced and it would be
difficult to assess any issues with overfitting. Studies
that evaluate model performance using only training
data present a limited representation of predictive
ability or performance. The tendency to memorize
training data is often easily detected if unique samples
in the test set are used to assess the performance of the
model. The expectation is that overfitted models will
have large differences between the error using the
Rev Environ Sci Biotechnol (2021) 20:985–1009
training set and the test set. Models that are underfitted
will likely show small differences between training
and test error, however they may not representing the
system with adequate complexity to provide accurate
predictions (Goodfellow et al. 2016). As such, it is
important to consider balancing the goal of minimiz-
ing training error and the difference between training
and test error (overfitting) in order to develop an
optimal model (van der Aalst et al. 2010). Figure 7
shows an example history of training and test error
over neural network training iterations. It can be seen
that prior to a minimum in test data error, the model is
considered underfitted (accuracy could be increased).
As the number of training iterations or epochs
increases, the difference between training error and
test error increases, indicating overfitting. Note that
training error continue to decline as iterations
increase, despite a decrease in generalization or ability
to accurately predict unseen data.
Using only training and test subsets can be cum-
bersome if any model selection or tuning is required,
such as the selection of hyperparameters. One
approach is to make a third initial subset, a validation
set, along with training and test splits. During model
development, changes to model parameters or types of
models can be assessed using this validation set
without compromising the separated test set. Alterna-
tively, a cross-validation approach can be used for
model tuning and selection prior to validation. The
most common approach is k-fold cross-validation,
where the training dataset is split into K subsets
(usually equal in size) (Wang et al. 2020a). The model
is trained using a unique combination of K-1 subsets
Fig. 7 Example of training (gray line) and test set (red line)
error during training of a neural network to illustrate underfitting
and overfitting. Epoch refers to the number of training iterations
1001
of data and tested on the remaining subset. This will
produce K unique models with performance assessed
on K subsets of the training data. An average
performance from k-fold cross-validation can be the
basis to compare models for a specific objective while
always making assessments on unseen data. A cross-
validation approach is particularly useful in circum-
stances where there are a limited number of samples,
and initial separation of three subsets would compro-
mise the strength of model training (Handelman et al.
2019). Several modifications to k-fold cross-validation
can be used, including only leaving one sample out or
splitting the dataset in 2 equal parts (Garcı́a et al.
2015).
When separating the training, validation, and test
datasets, it is important to consider how to split the
data. The chosen validation and test sets can introduce
significant bias into model selection and performance
assessment if they are not equally representative of the
problem domain (May et al. 2010). Furthermore, it
should be considered if it is desirable for all splits to
span the entire domain or if performance testing
should focus on out-of-domain samples (i.e. samples
not similar to those used in training). A few general
options are available to split the data, such as, random
splitting, splitting by specific sampling days or periods
of time, or more sophisticated splitting techniques that
incorporate pre-processing to stratify or organize the
samples (May et al. 2010; Zheng et al. 2018). To avoid
bias and variance in model performance, DUPLEX
splitting methods, where samples are assigned to
training/test sets based on maximizing Euclidean
distance between them (May et al. 2010) or SOM-
based stratified sampling method have been used
(Snee 1977). The splitting method applied will have a
significant effect on the performance of data-driven
models of environmental systems, as illustrated by
(Wu et al. 2012) using hydrological models. In all
cases, consideration should be taken to what biases are
introduced via various splitting regimes and the
overall objective of the data-driven model. For
instance, creating a test set of time-series data by a
random selection of individual datapoints throughout
the observed time period is unlikely to present a
realistic assessment of the model performance for
predicting future time-dependent conditions.
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4.4 Interpretability
It should also be considered that to assess the utility or
validity of a model for a specific purpose, the
predictive power on a test set may not be sufficient.
Measures of fit or prediction accuracy using appro-
priate dataset splits ensure models are working well;
however, they do not often contribute to scientific
understanding or result in improved knowledge of a
system (Rosé et al. 2019). In order to build trust in
data-driven modelling outputs and ultimately develop
deployable models, there needs to be a focus on
generating models that provide explanations for or at
least interpretability of model outputs (Gilpin et al.
2019). As part of model validation, an understanding
of how reproducible the trained model is as well and
the accuracy of results should be reported as well as
what underlying physical processes are being repre-
sented by the model or its scientific validity (Biondi
et al. 2012; Humphrey et al. 2017). Establishing an
assessment of the scientific validity of a model
prediction is particularly important if the analysis task
is exploratory or aims to further knowledge about
some physical process (Biondi et al. 2012). Previous
work has demonstrated that sophisticated models with
state-of-the-art performance can be easily fooled into
misclassifying samples (Szegedy et al. 2014; Nguyen
et al. 2015; Guidotti et al. 2019; Gilpin et al. 2019) and
therefore emphasizes the need for assessing the model
validity more than purely on the basis of prediction
accuracy. Many popular data-driven modelling
approaches, such as neural networks, are commonly
referred to as ‘black-box’ models in recognition of the
difficulties explaining the inner workings or the basis
for how functions are being approximated (Razavi and
Tolson 2011).
Assessment of model validity can be, in part,
realized by careful examination of cohesion of model
outputs with known relationships or physical laws.
Furthermore, several tools have been developed to
help with developing explanations for model beha-
viour including developing local models around
predictions (Ribeiro et al. 2016), rule-extraction
techniques, and sensitivity analysis of changes in
model output or activations as the input is manipulated
(Gilpin et al. 2019). Sensitivity analysis generally
refers to the observation of changes in output due to
perturbations in the input for a trained model (Pianosi
et al. 2016). There are several uses of sensitivity
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analysis including scientific validation (or comparison
to known properties of the system), identifying key or
important factors that drive changes in output, eluci-
dating conditions where the model is most sensitive to
changes, uncertainty analysis, and possible interac-
tions between factors (Razavi and Gupta 2015). For
example, mean deviation in model accuracy due to
permutations in inputs can be used to estimate variable
importance (Tesoriero et al. 2017). Due to the
complexity of response surfaces (or how the output
varies with changes in variable input), especially when
dealing with complex high-dimensional systems,
varying approaches to sensitivity analysis on the same
model can produce conflicting results (Razavi and
Gupta 2015). Clearly defining the objectives of
sensitivity analysis and careful consideration of the
methodology to generate response surfaces is needed
to best utilize this valuable approach for model
validation. Several reports on the development of
data-driven models for water quality include some
form of sensitivity analysis or description of variable
importance (Kulkarni and Chellam 2010; Singh and
Gupta 2012; Pianosi et al. 2016; Harris and Graham
2017; Mohammed et al. 2018; Huang et al. 2020).
It may be of interest to have sample-specific
assessments of the impact of variables on predictions.
For example, the Local Interpretable Model-Agnostic
Explanations (LIME) approach creates linear models
around sample-specific predictions and assesses the
impact of variable changes on how the model catego-
rizes any given sample (Ribeiro et al. 2016). Sample-
specific assessments may be particularly important to
build trust in a model. Not only could model users
receive a predicted output, the weightings or factors
that influenced a particular decision would be avail-
able to scrutinize adherence with physical laws and
general expectations. For example, the LIME method
was applied (lime library in Python) to classification
trees, random forests, and a neural network to predict
E. coli greater than or less than 20 CFU/100 mL
(previous example). Figure 8 shows differences
between how models come to decisions on a specific
prediction, despite having overall similar accuracy
(decision trees: 71.4%; random forests: 85.7%; neural
network: 85.7%). In particular, the neural network
model weights the variable ‘day of the week’ (i.e.
Monday, Tuesday, etc.) with greater importance. The
day of week that the sample was collected is unlikely
to be a variable of importance determining E. coli
Rev Environ Sci Biotechnol (2021) 20:985–1009
Fig. 8 Variable importance for an example prediction identi-
fied by the LIME method. The model being investigated predicts
E. coli [ or \ 20 CFU/100 mL in a natural water. Positive
values indicate the variable was positively associated with the
prediction, while negative values indicate evidence against the
overall prediction
levels in a surface water. As such, there is some
indication that the neural network has learned a
somewhat false representation of system behaviour.
This ‘model-agnostic’ method can be applied to any
prediction model to help identify models that make
decisions based on incorrect premises.
Previously discussed methods aim to identify how
trained models come to specific decisions in order to
check validity. However, it can also be of interest to
select or design models that incorporate biases that
help ensure models achieve better generalization and
physically realtistic solutions (Karniadakis et al.
2021). Physics-informed neural networks can be
trained by integrating partial differential equations
into loss functions using automatic differentiation to
solve a wide range of problems (Raissi et al. 2019;
Karniadakis et al. 2021). For example, Raissi et al.
(2019) introduced the idea that physics-informed
neural networks can be utilized to efficiently solve
Navier–Stokes equations for incompressible fluid
flow, even with noisy and sparse data, which could
be used to aid in estimating pollutant transport.
Techniques such as genetic programming to carry
out symbolic regression can be used to learn functions
based on observed data (Koza 1994). A set of possible
mathematical operators and independent variables can
be searched and modified to suggest a function that
maximizes fit to some dependent variable (Quade et al.
2016). Since the method identifies a mathematical
function, the solution is transparent, easily referenced
1003
to known physical laws or boundary conditions, and
the solution space can be effectively explored. The use
of symbolic regression has seen success in fluid flow
problems such as drag around particles (El Hasadi and
Padding 2019), solar power data and other dynamical
systems (Quade et al. 2016), and E.coli concentrations
based on river flows (Jagupilla et al. 2015). The
interpretability of this approach is demonstrated by
Jagupilla et al. (2015) by visualizing the smooth non-
linear responses of E. coli to variations in flows in
rivers and tributaries in the system they studied.
5 Conclusions and future research directions
There are significant opportunities to improve the
management and operation of drinking water treat-
ment systems using data-driven modelling
approaches. Water quality is complex to predict and
learning patterns from historical data provides an
opportunity to define relationships without specific
prior knowledge of the mechanistic processes. Previ-
ous studies have illustrated that various algorithms
show high prediction accuracy for identifying source
water quality changes, effluent treated water quality,
and quality within distribution systems. Furthermore,
with increasing use of real-time sensors and size of
water quality datasets, data-driven applications will
continue to grow for water treatment optimization.
Based on a review of literature, we suggest a few areas
of research focus. Often data-driven models have not
considered the sequential or time-series nature of
water quality in source waters or in drinking water
systems and use of sequential type algorithms is more
limited. In work that has considered time-delays, often
they are static or pre-determined adding a degree of
rigidity to the model that may not be representative of
real conditions. Furthermore, data-driven applications
to distribution water quality have illustrated that this is
a more challenging but important area of application.
Water quality at the edges of the network and at the
customer point of use are ultimately the most relevant
to public health and customer satisfaction, however, is
often the least known.
There are also several challenges and areas of
future research that are needed to ensure that devel-
oped models are useful, easily implemented, and
produce valid predictions. Further to accurate predic-
tion accuracies, the value of modelling and data-
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driven approaches is also predicated on the produced
models being explainable. For more direct implemen-
tation and stakeholder buy-in of these powerful
models the decision-making process must be vali-
dated, and performance assessments purely based on
prediction accuracy will be insufficient. Studies that
compare several data-driven algorithms for one task
show performance between models is often similar,
and optimal models are identified based on small
absolute changes in accuracy. Ultimately, a singular
focus on performance neglects other model features
that are needed for proper implementation and use in
water treatment optimization. For example, imple-
mentation of the results or the model is largely
dependent on human decisions and interpretation of
the model. While this can be improved by focusing on
ensuring exploratory models are being developed,
algorithms are not generally formulated to actively
recommend changes to impact the real world or test
their predictions of optimal values (Dahan et al. 2014).
For example, coagulation models based on current
operational practices can be inversed to predict a
coagulant dose needed to result in a specific treated
water quality. However, the model has possibly
learned to predict only human determined optimal
values and the cost and benefit of adjusting coagulant
doses should also be considered. As such, it is
suggested that future research focus should be on
developing and applying methodologies that allow for
the exploration of data-driven model decision making.
Furthermore, although physics-informed and inter-
pretable modelling methods such as symbolic regres-
sion have been used successfully in other domains,
there has been limited use in water quality monitoring.
In addition to techniques that explore already trained
models, future research should also consider the use of
more interpretable and physics-informed modelling
approaches.
Funding Natural Sciences and Engineering Research Council
(NSERC) Discovery Grant.
Data availability Canada’s National Long-term Water
Quality Monitoring database (open data).
Declarations
Conflict of interest None.
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