Food Chemistry Advances 2 (2023) 100203

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Food Chemistry Advances

journal homepage: www.elsevier.com/locate/focha

Use of FTIR spectroscopy integrated with multivariate chemometrics as a

swift, and non-destructive technique to detect various adulterants in virgin
coconut oil: A comprehensive review
Amit a,#,∗, Shivani Kumari b,#, Rahul Jamwal c
a
Department of Zoology, Hansraj College, University of Delhi, New Delhi, Delhi 110007, India
b
Department of Zoology, Miranda House, University of Delhi, New Delhi, Delhi 110007, India
c
Department of Zoology, Deshbandhu College, University of Delhi, New Delhi, Delhi 110019, India

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

Keywords: Virgin coconut oil (VCO) has of late come out as one of the most treasured edible oils as it has many functions as
FTIR spectroscopy a crucial component used in food preparation, pharmacy, and cosmetic merchandise. These quality parameters
Chemometric analysis have placed VCO in high consumption need, and the chances of its adulteration have significantly surged. There-
Virgin coconut oil
fore, adulteration determination is the most demanding element for the oil-consuming population, oil-producing
Blending
firms, and authorities. The typical analytical ways are generally arduous, prolonged, pernicious, require lengthy
Detection
sample processing, and lack online tracking and monitoring. Contemporary oil-producing facilities require a
rapid, non-destructive analytical method for the effective finding of VCO mixing with its blends. Fourier trans-
form infrared (FTIR) spectroscopy with multivariate chemometrics, is an exquisite method for the expeditious
revelation of numerous blends in VCO. The crucial spectral region of FTIR analyzed with numerous differen-
tiation and quantification chemometrics means led to the revelation of the lowest concentration of numerous
blends of VCO with accurate and precise results. Hence, FTIR spectroscopy, united with numerous multivariate
chemometric methods, can be implemented as an exemplary methodology for different types of blend detection
and quantification in VCO.

1. Introduction
Coconut oil is obtained from the fruit of the coconut tree (Cocos nu-
cifera), also known as the ‘tree of life’. Based on the extraction method,
coconut oil is of two different kinds, i.e., Refined, bleached, and deodor-
ized (RBD) coconut oil and virgin coconut oil (VCO) (Agarwal, 2017).
Naturally obtained oil from the fully grown kernel portion of the co-
conut fruit, without boiling or using a chemical agent is called VCO
(Amit, Jamwal, Kumari, Dhaulaniya, Balan & Singh, 2020b). RBD co-
conut oil preparation involves drying the coconut (copra) by sunlight
(UV light) which results in the elimination of vitamins and phenols.
While, VCO is found to have a high content of pro-vitamin A, vitamin
E, and phenols because of its natural extraction process (Amit, Jamwal,
Kumari, Dhaulaniya, Balan, Kelly et al., 2020). In the food market, VCO
has turned up as one of the prominent functional food not only because
of its various applications in food item preparation but also because of
its health leverage (Marina, Che Man & Amin, 2009). Medium-chain
fatty acids (MUFAs) retaining antimicrobial and antiviral features are
plentifully present in VCO (Nasir et al., 2018). In addition, VCO has
a major portion of lauric acid (48–53%), which encourages immunity,
metabolism, and digestion capacity, making it one of the wholesome edi-
ble oil (Agarwal, 2017). The blending of edible oils is the concern for the
consuming population and the oil-generating firms. Legally, the quality
specifications have been already defined in terms of ingredients and oil
composition by the national and international authorities. Moreover,
the adulteration of food matrices is a paramount concern for buyers and
food processing corporations. From the judicial aspect, the quality stan-
dards were set by the necessity of quality labels having the ingredients

Abbreviation: ATR, Attenuated Total Reflectance; FTIR, Fourier Transform Infrared; GC, Gas Chromatography; LDA, Linear Discriminant Analysis; PCA, Principal
Component Analysis; PCR, Principal Component Regression; PLS-R, Partial Least Square Regression; R2 , coefficient of determination; RPD, Residual Predictive
Deviation; RE%, Relative Prediction Error; RMSEC, Root Meae Error of Calibration; RMSECV, Root Mean Square Error of Cross-Validation; RMSEP, Root Mean
Square Error of Prediction; SNV, Standard Normal Variate; VCO, Virgin Coconut Oil; FCO, Fried Coconut Oil; MO, Mustard Oil.
∗
Corresponding author.
E-mail address: amityadav4603@gmail.com.
#
Amit & Shivani Kumari have contributed equally and are joint first authors.

https://doi.org/10.1016/j.focha.2023.100203
Received 11 July 2022; Received in revised form 8 January 2023; Accepted 31 January 2023
2772-753X/© 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/)
Amit, S. Kumari and R. Jamwal
and chemical configuration of each food item (Hong et al., 2017). The
adulteration action includes the swapping of costly edible oil with the
inexpensive edible or non-edible oil. VCO is generally mixed with other
inexpensive edible or non-edible oils. Although the process of blending
is based on remunerative goal, the deed can negatively affect the char-
acteristics of VCO (Marina, Che Man, Nazimah et al., 2009; Xu et al.,
2015).
Mustard oil, palm oil, paraffin oil, palm kernel oil, and canola oil are
the prominent adulterants of VCO (Amit, Jamwal, Kumari, Dhaulaniya,
Balan & Singh, 2020a; Raj et al., 2018). Earlier, various chemical prop-
erties like peroxide values, iodine value (IV), acid value (AV), saponi-
fication value, carbonyl value, have been commonly utilized to detect
the blending in VCO (Endo, 2018; Jamwal, Amit, Kumari, Balan et al.,
2021). Lately, various cases have been reported for the detection of
edible oil adulteration by blending with economically cheaper or non-
edible oils. These studies include many spectroscopic techniques like
Near Infrared (NIR) spectroscopy (Wójcicki et al., 2015), and Raman
spectroscopy (Guzmán et al., 2011). But in case of NIR spectroscopy,
the spectral peaks are lower and broader because of the overlapping of
different functional groups present in the oil of interest (Paradkar et al.,
2002). Whereas, Raman spectroscopy is excessively expensive technique
as it includes high power lasers and amplification sources to acquire
meaningful results. In addition, Raman spectroscopy as a sole technique
has low sensitivity for coloured samples as compared to the aqueous
sample (Marigheto et al., 1998; Windarsih et al., 2021; Yang et al.,
2001). Recently, because of the lucrative reasons, the adulteration in-
cidents have become more advanced and frequent (Amit, Jamwal, Ku-
mari, Dhaulaniya, Balan & Singh, 2020b, 2020). Hence, there was a
great need for accurate, cheap, and expeditious way for the detection
of edible oil (VCO) blending. FTIR spectroscopy is an extremely reliable
2
Food Chemistry Advances 2 (2023) 100203
and quick analytical tool for the differential and quantitative estima-
tion of edible oil blending (Antony et al., 2017). It is an swift, non-
fatal method with the least sample processing and without adding any
harmful chemical reagent (Andrade et al., 2019; Arslan et al., 2019).
However, most of these typical ways have the harm of being laborious,
prolonged, destructive, require lengthy sample processing, and lack on-
line tracking and monitoring. Thus, food researchers are in search of
accurate, swift, and economical analytical approach to detect and quan-
tify the adulteration of VCO. Recently, a review study has summarized
various analytical techniques equipped with chemometrics developed in
recent times (Priya et al., 2022).
In recent times, the use of FTIR spectroscopy has increased because of
the existence of the idiosyncratic informational domain in the acquired
spectra. It provides information concerning the configuration, architec-
ture, and interplay among various functional groups existing in the edi-
ble oil being examined (Abdul Rohman, 2016). But the attained spectra
for various oils look nearly similar during spectral evaluation, making
the analysis challenging. Therefore, multivariate chemometrics has been
implemented on the attained spectral data to classify and quantify edi-
ble oil blending Fig. 1. Multivariate chemometrics has been exceedingly
exploited recently for the evaluation of FTIR spectral study (Rifna et al.,
2022). FTIR spectra are acquired using FTIR spectrometer in associa-
tion with its various accessories, including transmission FTIR cells, KBr-
pellets, PE infrared cards, infrared quartz cuvette, and SR methodology
(Yamada & Kandori, 2014). After acquisition, signal to noise ratio and
spectral absorbances are improved by pre-treatment of the spectra via
smoothening, mean centring in association with standard normal vari-
ate (SNV), derivatization, and baseline corrections (Andrade et al., 2019;
El-Gindy et al., 2012). This detailed review covers all the significant re-
sults of extrusive studies and includes the latest findings of the use of
Fig. 1. Overall Workflow for the adulteration detec-
tion methodology for VCO adulterants using FTIR spec-
troscopy along with chemometrics.
Amit, S. Kumari and R. Jamwal
FTIR spectroscopy together with multivariate chemometrics from vari-
ous trustworthy resources. We have studied and compiled all the major
and recent (from year 2010 to 2022) case studies of adulteration de-
tection of VCO with its different adulterant oils. Furthermore, we have
critically analysed and included all the validation parameters of multi-
variate chemometrics.
2. Health benefits and applications of VCO
When compared to RBD coconut oil, VCO has a higher propor-
tion of MUFAs, including lauric acid (48–53%), capric, caprylic, and
caproic acids which are found to have antiviral and antimicrobial at-
tributes (Mardia Mohamad Nasir et al., 2018). It also contains vi-
tamin E, and dietary bioactive compounds, i.e., polyphenols includ-
ing gallic acid, ferulic acid (FA), quercetin, methyl catechin, dihy-
drokaempferol, myricetin glycoside that are lost during refining, de-
odorizing, and bleaching processes of the coconut oil at the time of
the copra drying (Agarwal, 2017; Illam et al., 2017). All these prop-
erties make VCO beneficial for human health and it has been widely
used in food, pharmaceutical, and cosmetic merchandise. VCO is found
to have high antioxidant, and anti-stress effects, high hepatoprotec-
tive activity, moderate anti-inflammatory effect, and wound healing ef-
fect (Shijna Kappally, 2015). In several studies, VCO is found to have
a significant effect on Alzheimer’s disease and cardiovascular diseases
(Babu et al., 2014). VCO is also found to improve skin and hair health
in humans. It is also beneficial for patients of obesity and osteoporosis
(Wallace, 2019). In addition to several medicinal uses, VCO has many
other applications in our daily life. It is applications as food ingredients
(e.g., ice-cream), in nanoparticle preparation, and in preparing antimi-
crobial creams (Satheesh, 2015). Besides, the high level of lauric acid in
VCO is directly used as an energy source by the liver, and metabolites
like ketone bodies are produced, which are further used by the brain
and heart as an immediate energy source. Lauric acid least contributes
to fat accumulation and helps in treating obesity (Dayrit, 2015).
3. FTIR spectral acquisition and pre-processing
FTIR spectra are captured using FTIR spectrometer integrated with
its several accessories, including transmission FTIR cells, KBr-pellets, PE
infrared cards, infrared quartz cuvette, and SR methodology. Earlier,
transmission FTIR cells were employed as a component for recording
edible oil FTIR spectra. Although it had several drawbacks like difficulty
in the sterilizing and installing of these cells, making these cells prone
to cross-contamination. Also, in the case of KBr-pellets, recorded spectra
may get affected to impurities like water (Yamada & Kandori, 2014).
While other accessories like PE infrared cards, infrared quartz cuvette,
and SR methodology (blending of the oil with other liquid to reduce
the viscosity of oil) produced impediment and were eliminated out for
their utilization with FTIR (An et al., 2017; Xu et al., 2015). Although,
ATR (attenuated total reflectance) has been an wonderful accessory in
adulteration detection of VCO and other edible oils as it reduces the
extensive sample processing without employing any odious chemical
reagent (Arslan et al., 2019).
The spectral pre-refinement is done to improvise the signal to noise
ratio eventually co-summating numerous scans for FTIR. Moreover, it
lessens the trivial information, including scattering effects produced in
the spectra and hence improvising the spectral absorbances. The widely
used pre- refinement techniques include smoothening, mean centring
in association with standard normal variate (SNV), derivatization, and
baseline improvements (Andrade et al., 2019; El-Gindy et al., 2012).
4. FTIR spectral examination and VCO composition
The mid-infrared domain (4000–400 cm−1 ) of the electromagnetic
spectrum is the most useful domain of VCO having organic compounds.
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Food Chemistry Advances 2 (2023) 100203
These organic compounds possess different functional groups that vi-
brate in a particular orientation to generate peculiar absorption peaks
(Amit, Jamwal, Kumari, Dhaulaniya, Balan & Singh, 2020a). In the case
of VCO, this mid-infrared spectrum contains some domains harbour-
ing peculiar absorption peaks (high signal to noise ratio) and few in-
significant domains with low signal to noise ratio. These particular spec-
tral domains harbouring peculiar absorption peaks are known as ‘infor-
mational/informative spectral domains/domains’, which are further ex-
ploited for the classifying and quantifying studies for the revelation of
numerous blends of VCO (Fig.2) (Amit, Jamwal, Kumari, Dhaulaniya,
Balan & Singh, 2020a; Jamwal, Amit, Kumari, Balan et al., 2021). In
the informational spectral domain, there are numerous clearly sepa-
rated distinctive peaks at exact wavenumber (cm−1 ) that are represent-
ing particular functional groups of its fatty acids. For employing these in-
formational spectral domains in chemometrics, 4000–400 cm−1 spectra
was optimized by electing particular domains retaining the most worth-
while wavenumbers, which are linked to the major absorbance peaks
portraying distinctive characteristics of the VCO. During the optimiza-
tion course, distinct spectral domains are chosen for their efficiency to
produce provide a high correlation between actual and predicted val-
ues employing numerous regression models (Amit, Jamwal, Kumari,
Dhaulaniya, Balan & Singh, 2020b, 2020). The leftover domains retain-
ing a low signal to noise ratio are expunged as these domains have no
significant relevance (Balan et al., 2020).
In VCO spectra, the mid-infrared domain (4000–400 cm−1 ) has two
major optimized informative spectral domains (3000–2800 cm−1 and
1800–700 cm−1 ), possessing the most relevant wavenumbers display-
ing clearly separated peculiar peaks containing distinguishing functional
groups (Amit, Jamwal, Kumari, Dhaulaniya, Balan, Kelly et al., 2020).
Mainly, 2954 cm−1 , 2924 cm−1 and 2852 cm−1 from 3000 to 2800 cm−1
and 1743 cm−1 , 1465 cm−1 , 1417 cm−1 , 1377 cm−1 , 1228 cm−1 , 1155
cm−1 , 1111 cm−1 , 962 cm−1 , 872 cm−1 and 721 cm−1 from 1800 to 700
cm−1 are the dominant and crucial wavenumbers designated to pecu-
liar functional groups, as displayed in Table.1. The wavenumber 721
cm−1 is assigned for C–H in cis C = C bonds, 872 cm−1 for =CH2 bend-
ing, 962 cm−1 for trans –HC=CH– out of plane bending, 1111 cm−1 for
–C–O stretching, 1155 cm−1 for robust –C–O stretching and –CH2 – bend-
ing, 1228 cm−1 for –C–O stretching, 1417 cm−1 for =C–H (cis-) bending
(rocking) and 1743 cm−1 for very robust –C = O stretching vibration
(Table 1). While, wavenumbers 1465 cm−1 , 2954 cm−1 , 1417 cm−1 ,
2924 cm−1 , and 1377cm−1 are designated to akin functional groups (–
C–H (–CH2 , CH3 ) with robust intensities as the shift in dipole moment
compare to the distance for the C–H stretching is higher than that for
others. These distinguishing wavenumbers are responsible for separat-
ing VCO from its numerous blends as the above-cited functional groups
with their distinct bending and stretching vibrations accredited to these
wavenumbers are characteristic of the triacylglycerol composition of
the VCO.
As depicted in Fig. 3, the combined optimized spectra was recorded
for mustard oil (MO) adulteration in VCO in the range of 3010–2800
cm−1 and 1800–720 cm−1 and various well resolved peaks were ob-
tained at specific wavenumbers attributed to different functional groups
of the fatty acids present in the oil. From the spectral analysis, three
unique peaks (2954 cm−1 , 962 cm−1 , and 872 cm−1 ) were obtained in
case of VCO while two unique peaks (3008 cm−1 and 1098 cm−1 ) were
obtained in MO spectra because of the variation in the fatty acid profile
of the two oils. By just looking at the spectra, we can’t quantitatively
analyze the oil adulteration in VCO. Hence, multivariate chemometrics
was implemented on the spectral data for the swift detection of oil blend-
ing in VCO (Amit, Jamwal, Kumari, Dhaulaniya, Balan & Singh, 2020a,
2020; Kar et al., 2019).
5. Multivariate chemometrics
FTIR can document its spectra at numerous wavelengths simultane-
ously, making the spectral result multivariate in essence. Hence, it needs
Amit, S. Kumari and R. Jamwal Food Chemistry Advances 2 (2023) 100203

Fig. 2. FTIR spectral analysis methodology for the op-

timization process to get the ‘informative’ spectral re-
gions from the spectra.

Table 1
Major wavenumbers of FTIR spectra (4000–400 cm−1 ) along with assigned functional groups, vibrational modes, and their peak intensities of virgin coconut oil
(Amit, Jamwal, Kumari, Dhaulaniya, Balan & Singh, 2020).

Wavenumbers (cm−1 ) Functional groups Assignment Intensities

2924 –C–H (–CH2 ) Stretching(asymmetrical) Very strong

2852 –C–H (–CH2 ) Stretching(symmetrical) Very strong
1743 –C = O (ester group) Stretching Very strong
1465 –C–H (–CH2 , CH3 ) Bending (scissor) Medium
1417 =C–H (cis-) Bending (rocking) Weak
1377 –C–H (–CH3 ) Bending(symmetrical) Medium
1228 –C–O Stretching Medium
1155 –C–O Stretching Strong
–CH2 – Bending
1111 –C–O Stretching Medium
962 –HC=CH– (trans-) Out of plane bending Weak
872 =CH2 Bending (wagging) Weak
721 –(CH2 )n– Bending (rocking) Medium

a unique statistical approach to decode useful information from this
multivariate FTIR data for blending revelation (Fig.4) (Domingo et al.,
2014). Chemometrics is a statistical arm that employs numbers to
excerpt, interpret, and give meaningful chemical knowledge by us-
ing FTIR spectral absorbance numbers (Domingo et al., 2014; El-
Gindy et al., 2012). Generally, multivariate chemometrics involves two
categories of approaches, i.e., qualitative approaches and quantitative
approaches.
5.1. Qualitative approaches
For qualitative differentiation of different adulterants of VCO, nu-
merous qualitative approaches are used which fall under two sub-
categories, i.e., unsupervised (PCA, HCA) and supervised (LDA, SIMCA)
approaches. PCA is a data contraction method displaying the com-
mon outline of the clustering trend of data and recognizes various
groups and outliers within the entire dataset (Amit, Jamwal, Ku-

4
Amit, S. Kumari and R. Jamwal
Fig. 3. FTIR spectra of pure virgin coconut oil (VCO 100%) and different percentages of mustard oil (MO) (one of the VCO adulterants) illustrate major peaks and
unique with assigned wavenumbers (cm−1 ) (Amit et al., 2020).
mari, Dhaulaniya, Balan, Kelly et al., 2020). Whereas HCA helps in
the establishment of the connection among various samples by us-
ing their variable qualities and represents its outcomes in the for-
mation of Dendrogram (Systems et al., 2015). LDA (Linear Discrim-
inant Analysis) approach utilizes linear Euclidean distance to min-
imize within-class variance and maximize distance between classes
(Jamwal et al., 2021b). While, SIMCA (soft independent modeling of
class analogy) is also frequently used as a supervised approach like PCA.
SIMCA is used on numerous classes, separately classified by particu-
lar PCA, housing almost all of the data variance (Balan et al., 2020;
Dhaulaniya et al., 2020).
5.2. Quantitative approaches
For quantification, among various regression modeling methodolo-
gies, MLR (Multiple Linear Regression), PCR (Principal Component Re-
gression), and PLS-R (Partial Least Square Regression) are the most re-
peatedly utilized for FTIR spectral absorbances analysis. MLR is the
primeval and least exploited modeling method because of the gener-
ation of better regression modeling methods like PCR and PLS-R (El-
Gindy et al., 2012). Whereas in case of PCR, the spectral absorbances are
processed using PCA, which decomposes the spectral data (X), and later
MLR is implemented onto the PCs in form of predictor variable (con-
centrations) (Vasconcelos et al., 2015). Contrariwise, PLS-R is the most
5
Food Chemistry Advances 2 (2023) 100203
routinely employed multivariate regression modeling methodology in
current scenario as compared to other regression modeling approaches
(Gredilla et al., 2016; Jović, 2016).
During model generation, Coefficient of determination (R2 ), RMSE,
and Relative Prediction Error (RE%) are calculated for both the cali-
bration and validation parts. Simultaneously, Residual Predictive Devi-
ation (RPD), SEP, and BIAS are calculated for the validation aspect only.
The generated model with the highest R2 and RPD and least RMSE and
RE% parameters is treated as the most efficient model. All these various
validation calculations establish the accuracy, precision, and predictive
ability of any generated model (Balan et al., 2020; Jamwal, Amit, Ku-
mari, Kelly et al., 2021).
6. Prominent case studies of VCO adulteration detection using
FTIR and chemometrics
In the case of VCO, FTIR spectroscopy and multivariate chemomet-
rics, has been exceedingly employed for the detection and quantification
of its different blends (Table.2). Currently, FTIR spectroscopy accou-
tred with Attenuated Total Reflectance (ATR) adornment and multivari-
ate chemometrics (PCA, LDA, PCR, and PLS-R) has been used to detect
paraffin oil (PO) adulteration in VCO in the spectral range of 1800–700
cm−1 . PO detection and quantification of up to 1% v/v was possible with
high R2 value of 0.999 and low RMSE of 0.16% v/v (Amit, Jamwal, Ku-
Amit, S. Kumari and R. Jamwal Food Chemistry Advances 2 (2023) 100203

Table 2
Prominent case studies of Virgin coconut oil (VCO) adulteration detection by FTIR spectroscopy along with multivariate chemometrics.

VCO adulterants Spectral region studied Chemometric method used Results obtained Reference
−1 a b c d −1 e 2
Paraffin oil (PO) 3000- 2800 cm , 1800–700 PCA, LDA, PCR, PLS-R For PLS-R of 1800–700 cm R = 0.999 and (Amit, Jamwal, Kumari,
cm−1 f
RMSE = 0.16% v/v Dhaulaniya, Balan & Singh,
The lowest limit of detection of PO in g VCO 2020)
was predicted as 1% v/v.

Fried coconut oil (FCO) 3000- 2800 cm−1 , 1800–500 PCA, LDA, PCR, PLS-R For PLS-R of 1800–500 cm−1 R2 = 0.997 and (Amit, Jamwal, Kumari,
cm−1 RMSE = 0.832% v/v Kelly et al., 2020)
The lowest limit of detection of FCO in CO
was predicted as 0.5% v/v.

Mustard Oil (MO) 3010- 2800 cm−1 , 1800–720 PCA, LDA, PCR, PLS-R For PLS-R of 1800–720 cm−1 R2 = 0.999 and (Amit, Jamwal, Kumari,
cm−1 RMSE = 0.125% v/v Dhaulaniya, Balan, Kelly et al.,
The lowest limit of detection of MO in VCO 2020)
was predicted as 1% v/v.

Mustard oil (MO), Palm oil 4000–400 cm−1 PCA, HCA, LDA The minimum limit of differentiation and (Pandurangan et al., 2017)
(PO) classification of and PO in VCO was up to 5%
v/v.

Palm kernel olein (PKO) 4000–650 cm−1 DA, PLS-R For PLS-R (Manaf et al., 2007)
R2 = 0.987 and RMSECV = 1.70% v/v
Detection of adulteration up to 1% was
possible.

Canola oil (Ca-O) 3027–2985 cm−1 , 1200–900 DA, PCR, PLS-R For PLS-R (Sciences & 2013, 2013)
cm−1 R2 = 0.998 and RMSE = 0.392% v/v
Detection of Ca-O adulteration up to 0.5% was
detected.

Olive (OO), Palm oil (PO)
1120–1105 cm−1 , 965–960 PCR, PLS-R For PLS-R of OO in VCO (Abdul Rohman et al., 2010)
cm−1 R2 = 0.999 and RMSE = 0.756% v/v
For PLS-R of PO in VCO
R2 = 0.999 and RMSE = 0.494% v/v
Detection of adulteration up to 1% was
recorded.

Palm oil (PO), Olive oil (OO)
1200–1000 cm−1 PCR, PLS-R For PLS-R (Abdul Rohman & Man, 2011)
R2 = 0.999 and RMSE = 0.2% v/v
FTIR combined with PLS-R regression was a
powerful technique for quantitative analysis
of VCO in ternary mixture systems.

Palm oil (PO) 3010–3000 cm−1 , 1660–1650 DA, PLS-R For PLS-R (A. Rohman & Man, 2009)
cm−1 , 1220–1105 cm−1 R2 = 0.999 and RMSE = 0.533% v/v
Detection of adulteration up to 0.5% was
achieved.

Corn oil (CO), Sunflower oil
(SFO)
4000–650 cm−1 DA, PLS-R For PLS-R of CO in VCO (Abdul Rohman & Che
R2 = 0.999 and RMSE = 0.866% v/v Man, 2011)
For PLS-R of SFO in VCO
R2 = 0.999 and RMSE = 0.374% v/v
Detection of adulteration up to 1% was
achieved for both CO and SFO.

Lard (LD) 3020–3000 cm−1 , 1120–1000 DA, PLS-R For PLS-R (Mansor et al., 2011)
cm−1 R2 = 0.999 and RMSE = 0.722% v/v
Detection of adulteration up to 1% was
achieved for LD in VCO.

Lard (LD) 3020–3000 cm−1 , 1120–950 DA, PLS-R For PLS-R (A Rohman et al., n.d.)
cm−1 R2 = 0.999
Detection of adulteration up to 0.5% was
achieved for LD in VCO.
a PCA = Principal Component Analysis,.
b
LDA = Linear Discriminant Analysis,.
c
PCR = Principal Component Regression,.
d
PLS-R = Partial Least Square Regression,.
e
R2 = Coefficient of determination,.
f
RMSE = Root Mean Square Error,.
g
VCO = Virgin Coconut Oil.

6
Amit, S. Kumari and R. Jamwal
mari, Dhaulaniya, Balan, Kelly et al., 2020). In another latest study, fried
coconut oil (FCO) was detected in fresh coconut oil by using ATR-FTR
integrated with chemometric modeling (PCA, LDA, PCR, and PLS-R) in
the spectral range of 1800–500 cm−1 . The detection limit of FCO was
recorded as 0.5% v/v with high R2 value of 0.997 and low RMSE of
0.832% v/v (Amit, Jamwal, Kumari, Dhaulaniya, Balan, Kelly et al.,
2020). While in the case of a binary mixture of adulterants (mustard oil
and palm oil) in VCO, differentiation, and classification were achieved
using ATR-FTIR along with qualitative chemometrics (PCA, HCA, LDA)
and resulted in detection of up to 5% v/v (Pandurangan et al., 2017). In
case of Palm kernel olein (PKO), FTIR spectroscopy with DA and PLS-
R in the range of 4000–650 cm−1 has been utilized to detect PKO in
VCO up to 1% v/v giving high R2 value of 0.987 and low RMSE of
1.70% v/v (Manaf et al., 2007). Whereas in a different study, Canola
oil (Ca-O) adulteration in VCO of up to 0.5% v/v has been detected in
the spectral domain of 3027–2985 cm−1 and 1200–900 cm−1 by utiliz-
ing FTIR spectroscopy along with DA, PCR, and PLS-R showing high R2
value of 0.998 and low RMSE of 0.392% v/v (Sciences & 2013, 2013).
Additionally, in many other prominent cases of different adulterants of
VCO like olive oil, palm oil, corn oil, sunflower oil, and lard, have been
detected and quantified using FTIR spectroscopy along with various
chemometric methods (DA, PCR, and PLS-R) with high R2 value and low
7
Food Chemistry Advances 2 (2023) 100203
Fig. 4. Generalized workflow for the multi-
variate chemometric analysis methodology to
get the lowest limit of detection of the various
adulterants of VCO.
RMSE (Abdul Rohman et al., 2010; Abdul Rohman & Che Man, 2011;
Abdul Rohman & Man, 2011) (Table.2).
7. Future prospective
Through the present study, it can be concluded that FTIR spec-
troscopy along with multivariate chemometrics can be used as a quick
and highly sensitive technique in the adulteration detection of VCO with
other cheaper edible or non-edible oils. The regression models (cali-
bration and prediction models) developed through this approach can
be utilized in developing low-cost "field-deployable tools" (portable de-
vices) to be able to detect VCO adulteration in the field. The developed
portable devices will be incorporated with the regression models of vari-
ous adulterants of VCO and can be used for the quick and accurate adul-
teration detection in the oil market, companies and by the consumers
as well.
8. Conclusion
In the recent past, FTIR spectroscopy and multivariate chemomet-
rics, has been comprehensively utilized for the detection and quantifi-
cation of numerous blends of VCO with great accuracy and precision. It
Amit, S. Kumari and R. Jamwal
has been seen that in comparison to traditional methods of adulteration
detection, this analytical technique has many advantages. It is agile,
non-catastrophic without the need of sample readiness. It does not use
any harmful chemical reagent, making it more efficient and environ-
mentally friendly. Moreover, the only negative aspect of this approach
is the need for sophisticated chemometric software and the analysis of
the obtained FTIR spectra. Due to the utilization of this methodology,
VCO generating firms and concerned regulatory bodies have greatly
gained in the rapid detection of different blends in VCO. As VCO has
numerous health benefits and other uses, this methodology facilitates
in its quality assessment in real-time. We have summarized most of the
prominent case studies of VCO adulteration detection along with differ-
ent chemometric approaches, validation parameters, and the detection
limits. Therefore, from all the above-mentioned prominent cases, it is
observed that FTIR spectroscopy, united with numerous multivariate
chemometric methods, can be implemented as an exemplary methodol-
ogy for different types of blend detection and quantification in VCO.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relations that could have influenced the work re-
ported in this paper.
Data availability
No data was used for the research described in the article.
Acknowledgements
We are highly thankful to the Deshbandhu College, University of
Delhi for their assistance to the first author during this work.
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