Food Quality and Preference 13 (2002) 117–128

www.elsevier.com/locate/foodqual

An artificial neural network model for predicting flavour

intensity in blackcurrant concentrates
Raymond K. Boccorh, Alistair Paterson*
Centre for Food Quality, University of Strathclyde, Department of Bioscience and Biotechnology, 204 George Street,
Glasgow G1 1XW, Scotland, UK

Received 28 December 1999; received in revised form 27 August 2001; accepted 27 October 2001

Abstract
Artificial neural networks (ANNs)—machine learning acquiring knowledge in training and using deduced relationships to predict
responses—were studied to rationalise concentrate use in fruit drinks production. Sets of ANNs were developed for predicting fla-
vour intensity in blackcurrant concentrates from gas chromatographic data on flavour components (37) in 133 sorbent extracts
from blackcurrant concentrates varying in season, geographical origin and processing technology. Sensory data was collected using
ratio scaling on flavour intensities in drinks from concentrates. Relationships between chromatographic and sensory data for con-
centrates of three seasons (1989, 1990 and 1992) were modelled by ANNs with back propagation using principal component
regression scores as input. Predictions were compared with a global model from random concentrates from all three seasons. In
predicting overall flavour intensity, ANN models were better fitted than partial least square regression. Ability of artificial neural
networks to simulate non-linear relationships observed in human perceptions could explain such improvements. Crown Copyright
# 2002 Published by Elsevier Science Ltd. All rights reserved.
Keywords: Blackcurrant; Artificial neural networks; Multivariate statistical analyses; Flavour modelling; Fruit flavour

1. Introduction eration of perceptual spaces. In such product spaces,

Consistent quality is expected in fruit drinks products
despite differences in the key ingredient—fruit con-
centrates (Boccorh, 1996; Boccorh, Paterson, & Piggott,
1999b). Variations in quality and intensity of flavour
character can be minimised by the blending of fruits and
concentrates. However, currently, drinks manufacturers
cannot readily determine levels of concentrate necessary
for any predetermined flavour intensity. Ripley (1996)
has pointed out that flavour recognition in humans,
such as nature of a fruit character, is generally an
unsupervised pattern recognition. Supervised pattern
recognition e.g. training of wine assessors with pre-
selected examples, can be structured, as in sensory pro-
filing, and simulated in machine learning. Williams and
his co-workers (Williams, Rogers, & Collins, 1988) have
argued that the key to understanding relationships
between sensory and chemical/physical data is the gen-
* Corresponding author. Tel.: +44-141-548-2307; fax: +44-141-
553-4124.
E-mail address: cdas01@strath.ac.uk (A. Paterson).
0950-3293/02/$ - see front matter Crown Copyright # 2002 Published by Elsevier Science Ltd. All rights reserved.
PII: S0950-3293(01)00072-6
relationships between samples are determined by their
perceived characteristics (Williams, 1985). Maindonald
(1998) has suggested that artificial neural networks
(ANNs), a machine learning approach, should be
thought of as mathematical models of processes of
learning, or ordering of samples as in these perceptual
spaces. This requires a problem decomposition (Bun-
tine, 1996), fundamental in data mining (Fayyad, Pia-
tetsky-Shapiro, & Smyth, 1996), with three components:
model representation, model evaluation and searching.
Artificial neural networks emulate human systems
(Obermeier & Barron, 1989; Ripley, 1996), exhibiting
brain characteristics of learning, adaptation and self-
organisation. Important features are resilience to small
errors in inputs and ability to adapt to new information,
i.e. self-learning (Lippmann, 1987). Appropriate ANNs
generalize and abstract essential characteristics from
inputs containing chaotic data (Wasserman, 1989) and
handle complex nonlinear relationships, even when
these are unknown (Rataj & Schindler, 1991). This is
because ANNs proceed by identifying features that are
then fed into a pattern recognition classifier (Ripley,
118 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128

1996). A key issue is that information for training the and PCR, with polynomials or splines, in addition to
ANN should be complete and unedited (Cheeseman & locally weighted regression (LWR), project pursuit
Stutz, 1996). regression (PPR), alternative conditional expectations
Maindonald (1998) has advised caution in that neural (ACE), multiplicative adaptive regression splines
nets may not be sufficiently mature for everyday tools. (MARS) and artificial neural networks (ANNs).
Yet such processing strategies are the basis of artificial Modern neural networks are multi-layer and hier-
nose operation (Moy, Vasic, Berdague, & Rossi, 1995). archical, descendants of perceptrons (Rosenblatt, 1962;
A fundamental problem with most alternative conven- Widrow, 1963). Cascaded groups of single layers, com-
tional multivariate statistical procedures is that without prising groups of neurones (nodes) preceded by appro-
pre-treatment of the data, only linear relationships priate weightings, have single input and output layers
between data sets on flavour components and sensory (Fig. 1), with one or more hidden layers. Input is fed
character can be modelled. Production of graphical into nodes from other nodes, or from outside the net-
models, such as perceptual spaces, for establishing pro- work, and the weighted sum of these inputs are calcu-
duct knowledge (Buntine, 1996) requires use of dimen- lated and processed according to a transfer function, the
sion reducing techniques which can either be statistically most common being sigmoidal or logistic functions for
based, such as principal component (PCR) and partial prediction modelling. This has the desirable character-
least squares regression (PLS), or aim to mimic human istic of being continuous and non-linear (Wilkinson &
reasoning. Neural networks seek to provide insights into Yuksel, 1997).
human processes (Michie, Spiegelhalter, & Taylor, Interest in ANNs was revived in the mid- 1980s, as
1994) and are thus attractive for modelling such rela- improved back propagation algorithms became avail-
tionships as that between intensity of flavour attributes able with subsequent development of suitable computa-
and flavour component composition. A further advan- tional hardware (Cheng & Titterington, 1994;
tage of the ANN approach is that it is possible to Rumelhart, Hinton, & Williams, 1986). A gradient des-
develop models with large but not unlimited flexibility cent approach to modifying weights and thresholds in
(Ripley, 1996). an iterative manner (network training) minimises the
In factors determining sensory attributes and pref- sum of errors between desired and calculated output
erence of foods, relationships are generally nonlinear, signals of the network (Bardot, Bochereau, Martin, &
with usually sigmoidal characteristics (Frijters, 1979; Palagos, 1994). Multilayer ANNs are particularly
Meilgaard, Elizondo, & Moya, 1970). Sensory attributes
can originate in interactions of complex non-linear
physical and/or chemical processes that can only indi-
vidually be quantified by instruments. Even in sensory
analysis, use of category scales in scoring of attributes
may also produce non-linear relationships, especially if
many scores are located close to scale anchors (Wilk-
inson & Yuksel, 1997). Although non-linear relation-
ships can be linearised prior to treatment with
conventional regression statistics, such manipulations
reduce the value of models for human responses to food
stimuli—the primary aim.
Statistical regression methodologies for modelling
non-linear relationships often assume that data repre-
sents an underlying ‘‘reality’’ that can be expressed by
an algebraic equation (Ni & Gunasekaran, 1998). Mar-
tens and Næs (1989) suggested that for certain non-lin-
ear data, a linear approach using PLS or PCR, with
extra variables should contain all relevant information.
Linearisation and modelling processes are initially
separated by transforming either sensory or instru-
mental variables, followed by fitting of the linear model.
However, information on non-linearity must be avail-
able to facilitate choice of an appropriate transforma-
tion. Suggestions about explicit inclusion of non-
linearities in models have been made. Sekulic, Sea-
sholltz, Wang, Kwalski, Lee, and Holt (1993) suggested Fig. 1. Schematic diagram of a three-layer artificial neural network
a number of alternatives: non-linear extensions of PLS (ANN).
 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128 119

valuable for handling fuzzy, chaotic, or incomplete
information sets (Obermeier & Barron, 1989). Proces-
sing elements build relationships between input and
output data in training (Rumelhart et al., 1986; Smith &
Walter, 1991). Such ANNs have been exploited in che-
mometrics and sensometrics (Bardot et al., 1994; Lipp,
1996b; Sekulic et al., 1993) and forecasting problems in
food quality control (Arteaga & Nakai, 1993; Ni,
Gunasekaran, Bogenrief, & Olson, 1994). Sensory and
food quality can be predicted without knowing the
intricacies of human responses to individual or sets of
sensory stimuli (Lipp, 1996b; Ni & Gunasekaran, 1998;
Smith & Walter, 1991) with enhanced understanding of
complex human responses (Bardot et al., 1994), varying
between individuals, groups and cultures (Shepard,
1989; Williams, 1994).
In a previous report (Boccorh, Paterson, & Piggott,
1999b) modelling of relationships between chromato-
graphic data and sensory flavour character intensity in
blackcurrant concentrates was effected by PLS regres-
sion. The aim of this present study was to ascertain
whether an artificial neural network strategy could yield
models showing improved prediction of flavour char-
acter intensity in drinks.
2. Materials and methods
2.1. Quantification of flavour components
A processor supplied a total of 133 blackcurrant con-
centrates, processed from fruits of three different crops
and varying in geographical origin, post-harvest storage
and processing technology (Table 1). Sorbent extrac-
tion, employed C18 bonded phase columns (2.8 ml; 500
mg of Bond-Elut; Jones Chromatography, Mid-Gla-
morgan, Wales, UK). Two tandem C18 matrix phases,
conditioned with 5 ml methanol and 10 ml of de-ionised
water, adsorbed flavour components of two 100 ml ali-
quots of diluted concentrates (with 10 mg 3,4-dimethyl-
phenol as internal standard) at 10 ml min 1 at 35 kPa
pressure. Components were desorbed with a 10 ml bin-
ary mixture of HPLC grade dichloromethane and
methanol (10:1 volume ratio) at 20 kPa vacuum. Pooled
sorbent extracts were evaporated to 0.5 ml with O2-free
nitrogen, then transferred to 2 ml glass vials with teflon
lined caps, and stored at 18  C.
High resolution GC analysis was performed on Car-
bowax 20M (20 m  0.32 mm i.d.); 0.25 mm film thick-
ness; SGE Ltd, Buckinghamshire, UK) using a Carlo
Erba HRGC 5300 series gas chromatograph, with cold-
on-column injection. The temperature ramp was: iso-
thermal at 60  C for 3 min; increasing to 230  C at 8  C
min 1; then to 240  C at 1.0  C min 1, and finally iso-
thermal at 240  C for 5 min; 40 min analysis time. Car-
rier gas was helium at 2 ml min 1. Blanks of
dichloromethane and a dichloromethane/methanol
(1:10 v/v) mixture were chromatographed. Duplicate
extractions were performed for each concentrate; and
duplicate injections for each extract. To measure preci-
sion in extraction, replicate data for components of each
extract, and injection were subjected to ANOVA using
Minitab v. 9.0.
Flavour components were discriminated into character-
enhancing or non-enhancing (diminishing) (Table 2) on
the basis of characterisation of extracts from different
sorbent eluents and gas chromatography/olfactometry
(Boccorh, 1996; Boccorh, Paterson, & Piggott, 2000).

Table 1
Blackcurrant concentrates studied, grouped into seasons, geographical origin, post harvest storage and concentration technology

Season UK Fresh UK Frozen UK Freeze Imported Polish New Zealand Total

1989 13 32 0 0 0 2 47
1990 34 10 3 7 7 2 63
1992 12 11 0 0 0 0 23

Total 59 53 3 7 7 4 133

Table 2
Flavour components relevant to processed blackcurrant character

Character-enhancing notes Character-non-enhancing (diminishing) notes

Cooked beans (Cb) (3) Faecal (Fc) (1)

Spicy (Sp) (3) Wilted Flower (WJ) (I)
Manure-like (Ma) (3) Burnt beans (Bb) (5)
Burning incense (Bi) (5) Burning rubber (Br) (5)
Leathery (Lea) (I) Tree bark-like (Tb) (I)
Old leather-like (01) (4) Dried hay (Dh) (2)
Smoky (Sm) (3)

Numbers of compounds with a particular note are indicated in parenthesis.

120 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128
2.2. Determination of flavour intensity in concentrates
Magnitude estimation of flavour intensity in model
blackcurrant drinks was effected using assessors with
previous experience in ratio scaling (Boccorh, 1996;
Boccorh & Paterson, 2002). Drinks, formulated as sug-
gested by the processor, were presented to assessors in
300 ml translucent disposable plastic cups covered with
watch glasses. As described by Moskowitz (1983),
assessors were requested to taste an initial sample and
assign a positive, non-zero number (modulus). Sub-
sequent drinks were scored, quantifying perceived fla-
vour intensity as a ratio to this modulus. Experimental
design employed balanced incomplete blocks for pre-
sentations (MacFie, Bratchell, Greenhoff, & Vallis,
1989) with replication, and assessments were performed
under purple lighting to minimise colour effects. Prior to
statistical modelling, individual assessor scores for sam-
ples were pooled and modulus normalisation (Mosko-
witz, 1983) employed to bring scores within a single
consensus range, thus minimising variation between
assessors.
2.3. Modelling of relationships between flavour
component data and flavour intensity
Modelling of relationships between data sets was
effected using principal components regression and the
artificial neural network module of Unscrambler, v. 5.55
(CAMO A/S. N-7041 Trondheim, Norway). This mod-
ule is based on the Optimal Minimal Neural Inter-
pretation of Spectra (OMNIS) approach (Borgaard &
Thodberg, 1992) in which input (instrumental) data is
pre-processed with principal components analysis
(PCA) scores being obtained from PCR. It is the inter-
action between these scores that generates the non-line-
arity in the ANN approach.
The ANN network will thus contain a PCR solution
if there is a direct connection between input and output
layers. This approach requires models to be deduced
(model representation) and validated (model evalua-
tion) with separate calibration and test sets, respectively.
In this approach a selected set of weights minimise error
on the calibration set. The combination of principal
components and direct connection has the additional
advantage of speeding up training processes (Wilkinson
& Yuksel, 1997).
In PCR, factors are selected from only the calibration
set, used to model relationships between the chromato-
graphic data and the sensory response. The first stage
involves PCA which decomposes the original chroma-
tographic data and extracts new sets of uncorrelated
Factors, on the basis of ability to summarise maximum
information (Martens, Martens, & Wold, 1983a; Mar-
tens, Wold, & Martens, 1983; Williams, 1994). These
Factors thus represent linear models of the original
data. The interaction of factors scores on to which sen-
sory variables are regressed introduces the non-linearity
into the ANN. After PCR, as with most variable
reduction techniques, it is necessary to determine the
appropriate number of Factors to best fit the model.
Selecting too few Factors will result in the exclusion of
relevant information. Insufficient Factors will, however,
result in inclusion of ‘‘noise’’ (Lipp, 1996a). Optimal
number of Factors was determined by plotting var-
iances as functions of the number of principal compo-
nent (scree plot). Values of RMSEP (root mean square
error of prediction) or minimum error of prediction,
were used to determine prediction efficiencies. These, the
mean deviations in flavour intensities of predicted test
set samples, relate to the measured intensity levels
(Esbensen, Schönkopf, & Midtgaard, 1996). Correspond-
ing values of RMSEC (root mean square error of calibra-
tion) were calculated but not reported in this study.
Lack of fit in models was determined by visual
inspection of residual plots: Y-residual vs. Y-Predicted
was used. Randomly distributed residuals indicated a
good fit.
The Unscrambler ANN module uses an error back
propagation algorithm for weight adjustment, deter-
mining the contribution of each weight to prediction
error. Weights are then adjusted by a fixed proportion
of that contribution. This algorithm, in combination
with a logistic function, has been used in a range of food
applications (Cheng & Titterington, 1994; Wilkinson &
Yuksel, 1997).
Due to the heterogeneity of the 1989 and 1990 (var-
iations in geographical origin and concentration tech-
nology) concentrates, specific models were established
with these sample subsets. No sub-model was developed
for concentrates of 1992 since there was little hetero-
geneity among samples. A set of 96 concentrates, ran-
domly selected and representative of the entire data, was
then used for a global model. For any model, at least
50% of the data was used in training and the remainder
as a test set.
For training, number of nodes in input layers of each
network were set to the number of optimal extracted
PCR Factors. This minimised errors; output layers were
set to a single neurone. For other network parameters,
learning rate (the magnitude of weight changes during
training), was set initially at 10, and later reduced to 0.1
as training progressed. Update parameters (number of
training object pairs presented to the ANN at each
iteration) was set to the number of objects in each
training set.
The RMSEP was used to estimate prediction perfor-
mance of models and sets of errors for each correlation
method compared. Samples that appeared to be outliers
in models, from examining residual variances and
leverage effects, were examined together with influence
on models.
 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128 121

3. Results 3.3. Model 2: 1989 Season: UK concentrates (N=41)

3.1. Accuracy and reproducibility of modelling data
Analysis of variance (ANOVA) on the data revealed
that replicates of both analytical and sensory data sets
did not differ significantly (P > 0.05): it was concluded
both were suitable for the modelling process. After
PCR, variable levels of linearity were indicated in resi-
dual plots for models.
There was also a general reduction in error of predic-
tion from PCR to ANN. Table 3 summarises the pre-
diction errors for each model for PCR, PLS (Boccorh et
al., l999a) and ANN.
3.2. Model 1. 1989 Season: 45 UK and two New
Zealand concentrates (N=47)
Fig. 5 shows PCR scores performed with training and
test sets of 20 and 21 samples, respectively, after dele-
tion of outliers in model 1. A minimum prediction error
of 0.106 was attained after 2 Factors (70% variance).
Fresh fruit concentrates had high levels of flavour-
enhancing components, e.g. leathery, cooked beans,
burning incense and old leather, while frozen fruit con-
centrates were characterised by non-enhancing compo-
nents, e.g. dried hay and burnt beans. Back propagation
reduced prediction error to 0.094 after more than 5104
iterations (again indicating a non-linearity). The corre-
lation coefficient of 0.74 with back propagation (Fig. 6),
compared with 0.67 obtained with PCR (Table 4), was
an indicated improved fit for this ANN model.

Figs. 2 and 3 show PCR scores for the first 4 Factors,

the input data for the ANN. Training and test sets were Table 3
23 and 24, respectively, spanning the entire range of Summary of RMSEP (prediction performance) for PCR, ANN and
concentrates. Minimum error of prediction of 0.127 was PLSa
obtained after just 3 PCR Factors (82% variance). Correlation method
Back-propagation in the ANN reduced the minimum
Model PLSa PCR ANN
error to 0.108 after more than l05 iterations. Fig. 4
shows the ANN observed from filter values of flavour Model 1 (1989a) 0.137 0.127 0.108
intensity a correlation coefficient of 0.64. However, New Model 2 (1988b) 0.111 0.106 0.094
Model 3 (1990a) 0.109 0.091 0.082
Zealand concentrates, and three from fresh, and one
Model 4 (1990b) 0.101 0.095 0.077
from frozen fruit, characterised by high levels of com- Model 5 (1992) 0.138 0.128 0.081
ponents conferring leathery, smoky and manure-like Model 6 (Global) 0.131 0.117 0.071
notes, had high residual variances and leverage effects a
Results obtained from a previous report (Boccorh et al., 1999b).
and consequently were not well modelled.

Fig. 2. Principal component regression: concentrate scores and fla-

vour component loadings in first and second Factors in the product
space of chromatographic data from blackcurrant concentrates pre-
pared from fresh (*), frozen () UK fruit and New Zealand con-
centrates (!) of the 1989 season (the underlined are with character-
enhancing notes).
Fig. 3. Concentrate scores and flavour component loadings in third
and fourth Factors in product space of chromatographic data from
blackcurrant concentrates prepared from fresh (*) and frozen UK
fruit (), and New Zealand in (!) 1989.
122 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128
3.4. Model 3: 1990 Season: all concentrates (N=63)
PCR (training and test sets of 42 and 21 samples,
respectively) revealed minimum error of prediction was
attained with 3 Factors (Figs. 7 and 8) accounting for
81% variance. Imported and freeze concentrates were,
however outliers with atypical residual variances
(Fig. 7). Imported concentrates were characterised by
Fig. 4. Artificial neural net correlation: relationships between mea-
sured and predicted flavour intensity scores for blackcurrant drinks
prepared from fresh (*) and frozen UK fruit () and New Zealand
concentrates (!) of 1989.
Fig. 5. Concentrate scores and flavour component loadings in first
and second Factors in product space of chromatographic data from
blackcurrant concentrates prepared from fresh (*) and frozen () UK
fruit in 1989.
high levels of flavour enhancing components, e.g. burnt
incense, cooked beans, old leather and spicy on Factor 1,
freeze concentrates by manure-like, cooked beans and
dried hay components on Factor 2. Non-linearity was
indicated by an RMSEP of 0.091. ANN, however,
reduced this error to 0.082 (Table 3) after more than 104
iterations. Prediction with test set samples indicated a
correlation coefficient of 0.68, 0.52 with PCR (Fig. 9).
Fig. 6. Artificial neural net correlation: relationships between mea-
sured and predicted flavour intensity scores for blackcurrant drinks
prepared from fresh (*) and frozen () UK fruit concentrates in 1989.
Fig. 7. Concentrate scores and flavour component loadings of first
and second Factors in product space of chromatographic data from
blackcurrant concentrates prepared from fresh (*) and frozen () UK
fruit, freeze (^) concentrates, and Imported (&), Polish (~), and
New Zealand (!) concentrates of the 1990 season.
 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128
3.5. Model 4: 1990 Season; UK, Polish and New
Zealand concentrates (N=53)
PCR with training and test sets each of 24 samples,
after deletion of Imported and freeze concentrate sam-
ples, indicated that 3 Factors (82% variance) were
optimal for this model (Figs. 10 and 11). On Factors 2
and 3, fresh fruit concentrates were characterised by
Fig. 8. Concentrate scores and flavour component loadings in third
and fourth Factors, in product space of chromatographic data from
blackcurrant concentrates prepared from fresh (*) and frozen () UK
fruit, freeze concentrates (^), and Imported (&) Polish (~), and New
Zealand (!) concentrates in 1990.
Fig. 9. Artificial neural net correlation: relationships between mea-
sured and predicted flavour intensity scores for blackcurrant drinks
prepared from all 1990 concentrates (symbols as in Fig. 7).
123
flavour enhancing components. the reverse was true for
frozen fruit concentrates. Non-linearity in residuals
plots was confirmed by an RMSEP of 0.077, attained
after more than 5l04 iterations using direct connection,
compared to 0.095 with PCR. Degree of fit was
indicated by a correlation coefficient of 0.85 (Fig. 12)
for ANN, compared with 0.69 obtained with PCR.
This model indicated improved fits for Polish and New
Fig. 10. Concentrate scores and flavour component loadings in first
and second Factors in product space of chromatographic data from
blackcurrant concentrates prepared from fresh (*) and frozen () UK
fruit, and Polish (~), and New Zealand (!) concentrates of the 1990
season.
Fig. 11. Concentrate scores and flavour component loadings in first
and second Factors in product space of chromatographic data from
blackcurrant concentrates prepared from fresh (*) and frozen () UK
fruit, and Polish (~), and New Zealand (!) concentrates of 1990.
124 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128
Zealand concentrates, as well as a general improvement
in predictive ability over that in Model 3.
3.6. Model 5: 1992 Season (N=23)
The PCR model using training and test sets of 12
and 11 samples, respectively, had a single Factor,
explaining 67% of variance, optimal for the prediction
of character intensity score (Fig. 13). This Factor
separated fresh from frozen fruit concentrates, the
Fig. 12. Artificial neural net correlation: relationships between mea-
sured and predicted flavour intensity scores for blackcurrant drinks
prepared from fresh (*) and frozen () UK fruit, and Polish (~), and
New Zealand (bf6) concentrates of 1990.
Fig. 13. Concentrate scores and flavour component loadings in first
and second Factors in product space of chromatographic data from
former with predominantly, flavour enhancing com-
ponents, and the latter, with non-enhancing notes. Back
propagation attained a minimum error value of
0.081 after more than 5104 iterations and improve-
ment over 0.128 obtained with PCR. Prediction was
also improved with a correlation coefficient of 0.89
(Fig. 14) over 0.81 obtained with PCR. Although this
correlation was high, flavour intensities of fresh fruit
concentrates were better modelled than those from fro-
zen fruit.
Fig. 14. Artificial neural net correlation: relationships between mea-
sured and predicted flavour intensity scores for blackcurrant drinks
prepared from 1992 concentrates (symbols as in Fig. 13).
Fig. 15. Concentrate scores and flavour component loadings in first
and second Factors in the product space of chromatographic data
from 96 random selected concentrates: 1989, UK—fresh (&) and fro-
zen (&) fruit; 1990, UK—fresh (*) and frozen () fruit; Imported
blackcurrant concentrates prepared from fresh (*) and frozen fruit () (^), Polish (!), New Zealand (!) and freeze concentrates (); and
in 1992. 1992, UK—fresh (~) and frozen (~) fruit.
 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128 125

3.7. Model 6: 1989, 1990 and 1992 Seasons (N=96)
A subset of 96 randomly selected concentrates, was
used to develop a model for all three blackcurrant seasons.
PCR, using 48 samples for training and test sets, respec-
tively, revealed that 4 Factors (81% variance) were opti-
mal (Figs. 15 and 16). In 1990 UK and Imported
concentrates were mostly characterised by flavour enhan-
cing components on Factor 1, and others mostly with
components with non-enhancing notes. Imported con-
centrates were also separated on Factor 2 with high
levels of components with leathery and cooked beans
notes. Concentrates of 1989 were clearly separated on
Factor 3, mostly characterised with non-enhancing com-
ponents, burning rubber, faecal and smoky (Fig. 16). The
residuals plot indicated an appreciable amount of non-lin-
earity, or lack of fit. For ANN training, update para-
meter and final learning rate were set at 18 and 0.05,
respectively. Fig. 17 shows the ANN modelling efficiency
for the test set samples. A regression coefficient for
observed values filtered when 0.78 as compared to 0.68
obtained by PCR (Table 4) which is an indication of the
improved modelling.
selection of 15 was due to a limitation imposed by the
Unscrambler version used in this study.
The formula derived for the PCR model was:
Y=0.8754+0.744(Man1)+0.041(Lea) 0.448(Sp2)+
0.784(Sm2)+0.876(Ma2) + 0.7 15(Ma3)+0.0468(0l2)
+0.098(Cb1)+0.004(Sm1)+0.056(Bi1) + 0.156(Bi2)+
0.072(Bi5) + 0.026(Dhl) 3.92 (Dh2) 0.065(Brl)
where: Y=Flavour Intensity. 0.8754 is the offset (B0)
for this model. The neural net model cannot be represented
mathematically. The results of this study indicate the good
modelling ability of neural networks utilising back-pro-
pagation. Analysis of correlation coefficients, however,
suggesed sample heterogeneity. For example, for the 1989
season, UK only concentrates produced an improved
model (0.94) compared to when all concentrates were
modelled (0.84). The high degree of heterogeneity in the
global model was, however, probably the cause of the
high correlation coefficient obtained in this model.
Table 4
Summary of correlation coefficients for models obtained by PCR,
ANN and PLSa

3.8. A formula for predicting intensity of flavour Regression method

character in drinks Model PLSa PCR ANN

Model 1 (1989a) 0.39 0.67 0.84

Analysis of loadings and residual variances of vari- Model 2 (1898b) 0.64 0.67 0.74
ables in the initial PCR model suggested 15 flvour Model 3 (1990a) 0.51 0.52 0.68
components were important for the prediction of fla- Model 4 (1990b) 0.59 0.69 0.85
vour character. Although more than this number of Model 5 (1992) 0.70 0.81 0.89
variables could be important in the final model, the Model 6 (Global) 0.64 0.68 0.78
a
Results obtained from a previous report (Boccorh et al., 1999a).

Fig. 16. Concentrate scores and flavour component loadings in first

and second Factors in the product space of chromatographic data Fig. 17. Artificial neural net correlation: relationships between mea-
from randomly selected concentrates: UK, Imported, New Zealand sured and predicted flavour intensity scores for test-set blackcurrant
and freeze concentrates from blackcurrants in 1989, 1990, and 1992 sample drinks prepared from randomly selected concentrates of the
(symbols as Fig. 15). 1989, 1990 and 1992 seasons (symbols as in Fig. 15).
126 R.K. Boccorh, A. Paterson / Food Quality and Preference 13 (2002) 117–128
4. Discussion
In this study ANN models had improved prediction
abilities over PCR and PLS analyses (Boccorh, 1996;
Boccorh et al., l999a). The ANN prediction, however,
gave smaller improvements over efficient PLS models
(high correlation coefficients), than over those with poor
PLS predictive ability. This was observed in model 1
(1989), models 3 and 4 (1990), where improvements
were from 0.67 to 0.84, 0.52 to 0.68 and 0.69 to 0.85,
respectively. This was in contrast with observed
improvements in model 2 (1989 UK samples) and model
5 (1992 samples) and model 6 (global).
Data sets for concentrates for which PLS produced
models with comparatively low predictive abilities, took
more iterations for back propagation to reach overall
global minima. Such improvements indicated greater
non-linearity in correlations. An alternative explanation
would be reductions in prediction error by PCR.
Although it is possible that this observation could result
from less apparent underlying relationships and fits of
the particular data sets, this is unlikely since only the
first few principal components were used as inputs for
neural networks. Such components generally contain
meaningful relationships. This supports an earlier
report that improved predictive abilities by back pro-
pagation were not indicated by increases in the number
of PCR Factors explained (Martens & Martens, 1986).
The ANN also tended to minimise prediction errors
arising from concentrates that were outliers in PLS: these
probably had atypical contents of aroma components.
It was interesting to note that most of the variables
(flavour components) in the final formula for the global
model had flavour enhancing notes. This is a possible
indication of the importance of such compounds in the
processed blackcurrant flavour of concentrates. The inten-
sities of the few flavour non-enhancing (negative) compo-
nents; burning rubber and dried hay are subtractions from
the equation that relates to the overall flavour intensity.
A central question in ANN modelling is whether to
use original or latent variables as input data. In an ear-
lier study, Piggott et al. (1993) concluded that variations
in chromatographic data (obtainable by PCA) for
blackcurrant drinks were likely due to simultaneous
differences in significant numbers of aroma components
in concentrates, rather than changes in a small number
of impact compounds. Use of factors scores for the
optimum number of principal component would be
predicted to provide summarised versions of the original
data, and facilitate modelling of non-linear relation-
ships. In addition, noise and random error in the origi-
nal data will be excluded by use of these scores. Thus,
ANN modelling would be expected to minimise error.
This is because training of networks is, principally, the
location of minimal error values on surfaces (Rumelhart
et al., 1986; Smith & Walter, 1991; Wasserman, 1989).
Models developed with statistical methods can be ad
hoc, predictive or causative. The models generated in
this study cannot be classified as causative, as such
models would require additional data on odour or fla-
vour stimulant profiles, and interactions on physi-
ological and perceptual levels (von Sydow & Åkesson,
1977). The present study did not set out to include any
such information, thus excluding any extrapolation
outside data ranges. Moreover such models are only
rarely reported in food research (Guadagni & Meirs,
1969). Within season models are likely to be ad hoc in
nature since they were intended to display and sum-
marise a given set of data by means of numerical fit-
tings. Peerson and von Sydow (1972), suggested
replication of related experiments in addition to inclu-
sion of much heterogeneity in samples as possible to
minimise chances of having ad hoc characteristics. The
global model (model 6) is thus most likely to be predictive
since it includes samples from all three blackcurrant crops
in addition to having replicated data. Perhaps more
importantly, the possible predictive nature of this model
was indicated by the improved predictions obtained
despite the heterogeneity in samples that caused pro-
blems in the individual within season models.
5. Conclusions
Artificial neural network models gave slightly better
predictions of intensity of overall flavour character from
concentrates in blackcurrant drinks than those from
partial least square regression. A final predictive model
would be satisfactory for industrial applications. The
use of sorbent extracts for compositional analysis of
flavour components by gas chromatography would
facilitate industrial implementation of prediction of fla-
vour intensity. Such an approach would provide an
alternative to an electronic nose.
Acknowledgements
John R. Piggott is thanked for his advice.
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