Food Additives & Contaminants: Part A

ISSN: (Print) (Online) Journal homepage: https://www.tandfonline.com/loi/tfac20

Authentication of recycled and virgin polyethylene

terephthalate based on UPLC-Q-TOF-MS using non-
volatile organic compounds and chemometrics

Tian-Ying Hao, Qin-Bao Lin, Xue-Feng Wu, Si-Liang Wu, Huai-Ning Zhong, Ben
Dong, Zhi-Feng Chen, Zhi-Kang Ye, Zhi-Wei Wang & Xiaowen Xu

To cite this article: Tian-Ying Hao, Qin-Bao Lin, Xue-Feng Wu, Si-Liang Wu, Huai-Ning Zhong,
Ben Dong, Zhi-Feng Chen, Zhi-Kang Ye, Zhi-Wei Wang & Xiaowen Xu (2023) Authentication
of recycled and virgin polyethylene terephthalate based on UPLC-Q-TOF-MS using non-
volatile organic compounds and chemometrics, Food Additives & Contaminants: Part A, 40:8,
1114-1130, DOI: 10.1080/19440049.2023.2227732

To link to this article: https://doi.org/10.1080/19440049.2023.2227732

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FOOD ADDITIVES & CONTAMINANTS: PART A
2023, VOL. 40, NO. 8, 1114–1130
https://doi.org/10.1080/19440049.2023.2227732

Authentication of recycled and virgin polyethylene terephthalate based on

UPLC-Q-TOF-MS using non-volatile organic compounds and chemometrics
Tian-Ying Haoa, Qin-Bao Lina, Xue-Feng Wub, Si-Liang Wub, Huai-Ning Zhongb, Ben Dongb,
Zhi-Feng Chena, Zhi-Kang Yea, Zhi-Wei Wanga and Xiaowen Xua
a
Key Laboratory of Product Packaging and Logistics, Packaging Engineering Institute, College of Packaging Engineering, Jinan
University, Zhuhai, China; bNational Reference Laboratory for Food Contact Material (Guangdong), Guangzhou Customs District
Technology Center, Guangzhou, Guangdong, China

ABSTRACT ARTICLE HISTORY

Plastic packaging waste, such as polyethylene terephthalate (PET) has increased significantly Received 14 April 2023
in recent decades, arousing a considerable and serious public concern regarding the envir- Accepted 9 June 2023
onment, economy, and policy. Plastic recycling is a useful tool to mitigate this issue. Here, a
KEYWORDS
feasible study was performed to investigate the potential of a novel method for identifying
UPLC-Q-TOF-MS; chemomet-
virgin and recycled PET. Ultra-performance liquid chromatography-quadrupole time-of-flight rics; recycled polyethylene
mass spectrometry (UPLC-Q-TOF-MS) was combined with various chemometrics, as a simple terephthalate; non-volatile
and reliable method that achieved a high discrimination rate for 105 batches of virgin PET organic compounds
(v-PET) and recycled PET (r-PET) based on 202 non-volatile organic compounds (NVOCs).
Making use of orthogonal partial least-squares discrimination analysis (OPLS-DA) together
with non-parametric tests, 26 marker compounds (i.e. 12 intentionally added substances
(IAS) and 14 non-intentionally added substances (NIAS) as well as 31 marker compounds
(i.e. 11 IAS and 20 NIAS) obtained from positive and combination of positive and negative
ionization modes of UPLC-Q-TOF-MS, respectively, were successfully identified. Moreover,
100% accuracy was obtained using a decision tree (DT). Cross-discrimination based on mis-
classified samples using various chemometrics allowed the prediction accuracy to be
improved and to identify a large sample set, thus greatly enhancing the application scope
of this method. The possible origins of these detected compounds can be the plastic itself,
as well as contamination from food, medicine, pesticides, industry-related substances, and
degradation and polymerization products. As many of these compounds are toxic, especially
those pesticide related, this indicates an urgent requirement for closed loop recycling.
Overall, this analytical method provides a quick, accurate, and robust way to distinguish vir-
gin from recycled PET and thus addresses the issue of potential virgin PET adulteration
thereby detecting fraud in the area of PET recycling.

Introduction environment, causing a serious plastic pollution

Polyethylene terephthalate (PET) is a polyester
compound possessing outstanding physiochem-
ical properties, allowing its usage in various
applications (Awaja and Pavel 2005). Since the
1980s, PET has been broadly used in preparing
textile fibers, and more recently widely employed
in food and beverage packaging (Ritchie and
Roser 2018). However, PET bottles are disposable
plastic materials that can be discarded into waste
rapidly with a high volume ending up in the
that can have a negative impact on ecology and
even human health (Palm et al. 2022). Thus,
recycling is considered as one of the most effi-
cient ways to reduce the quantity of PET waste,
which is in line with the circular economy prior-
ities proposed by many countries (EFSA Panel on
Food Contact Materials 2011; US FDA 2021).
Since in China virgin plastic is much more
expensive than plastic waste, plastic packaging
materials have the possibility to be adulterated

CONTACT Xiaowen Xu xiaowenxu@jnu.edu.cn Key Laboratory of Product Packaging and Logistics, Packaging Engineering Institute, College of
Packaging Engineering, Jinan University, Qianshan Road 206, Zhuhai, 519070, China; Qin-Bao Lin tlinqb@jnu.edu.cn Key Laboratory of Product
Packaging and Logistics, Packaging Engineering Institute, College of Packaging Engineering, Jinan University, Qianshan Road 206, Zhuhai, 519070, China;
Huai-Ning Zhong marco.zhong@iqtc-fcm.co National Reference Laboratory for Food Contact Material (Guangdong), Guangzhou Customs District
Technology Center, Guangzhou, Guangdong, 510623, China
Supplemental data for this article is available online at https://doi.org/10.1080/19440049.2023.2227732
ß 2023 Taylor & Francis Group, LLC

with low-quality recycled plastic during the pro-
ducing process. Moreover, the recycled materials
may have impurities from their recycling process,
previous life, and/or collecting system, greatly
affecting the quality and safety of the final prod-
uct (EFSA Panel on Food Contact Materials,
Flavourings and Processing Aids 2014; Alvarado
Chacon et al. 2020; Brouwer et al. 2020; Thoden
van Velzen et al. 2020; Lambr
e et al. 2021).
Although it is highly unlikely for such a situation
to occur in Europe due to restrictions under
framework directive EU Regulation (EU)
2022/1616, China currently lacks stringent regula-
tions for recycling PET intended for food use.
While there are a few recycled PET cleaning lines
in China that meet the decontamination require-
ments set by the FDA and/or EFSA, they have
not yet been widely adopted. Therefore, the use
of recycled PET (r-PET) in food packaging is a
vital task to facilitate the recycling of plastics in
China. To achieve a safe r-PET that can be used
as food contact materials, the issue of chemical
safety following recycling has attracted consider-
able attention.
Contaminants in r-PET primarily originate
from degradation products of polymer residues,
additives, and input contaminants (Welle 2011;
Barth
el
emy et al. 2014), where most of them are
non-intentionally added substances (NIAS), espe-
cially non-volatile organic compounds (NVOCs)
(Welle 2011; Barth
el
emy et al. 2014). In light of
the NVOCs detected in r-PET, Europe has imple-
mented effective measures, such as the use of
‘challenge tests’, to demonstrate the decontamin-
ation efficiency before applying for authorization
of decontamination processes. Moreover, strict
legal restrictions are also imposed on recycling
non-food contact materials or substances in PET.
In contrast, in China, there is currently no com-
prehensive standard or database available for the
detection of NVOCs in PET. This lack of resour-
ces further complicates the accurate and efficient
identification of these compounds. Thereby, a
method to effectively and rapidly monitor and
discriminate r-PET from virgin PET (v-PET) is
required. Although previous studies have spent a
great effort to address PET adulteration using
various analytical techniques, most current stud-
ies have focused on volatile organic compounds
FOOD ADDITIVES & CONTAMINANTS: PART A 1115
(VOCs) and semi-volatile organic compounds
(SVOCs) using GC-MS (Pe~ nalver et al. 2022),
Raman spectroscopy (Pe~ nalver et al. 2023), MIR
spectroscopy (Kassouf et al. 2014) and
DSI/GC
GC-Q-TOF-MS (Hao et al. 2022), pre-
sumably because of the complex components pre-
sent in r-PET or the limitation of the employed
analytical tools. Discrimination between r-PET
and v-PET based on NVOC of r-PET has scarcely
been studied as it was assumed that they would
not significantly migrate.
Ultra-performance liquid chromatography
coupled to quadrupole time-of-flight mass spec-
trometry (UPLC-Q-TOF-MS), using soft ioniza-
tion, can on the one hand provide parent ion
information. On the other hand, combined with
high resolution mass spectrometry it can offer
substructure information, making it suitable for
qualitative analysis of unknown compounds
(Dong et al. 2021). Meanwhile, UPLC-Q-TOF-
MS has recently been proven to be an efficient
analytical technique for the detection of NIAS
and intentionally added substances (IAS) in food
contact materials, such as polyethylene and poly-
propylene (Hong et al. 2020; Wang et al. 2020;
Wrona and Ner
ın 2020). However, the use of
UPLC-Q-TOF-MS for effective and rapid dis-
crimination of virgin and recycled PET based on
NVOC has not been explored yet.
Herein, we aimed to effectively and rapidly
address the issue of potential v-PET adulteration
based on NVOC tentatively identified by UPLC-
Q-TOF-MS, combined with various chemomet-
rics. To create the most efficient discrimination
approach, OPLS-DA combined with non-para-
metric tests were employed to exploit the signifi-
cant difference between r-PET and v-PET and to
screen the marker and high-level compounds. An
inventory consisting of various models, such as
principal components analysis (PCA), linear dis-
criminant analysis (LDA), artificial neural net-
work (ANN), decision tree (DT), random forest
(RF), and support vector machine (SVM) based
on all compounds, markers and high-level
markers obtained from positive, negative and the
combination of both ionization modes were
established, and the discrimination effects were
comprehensively discussed and compared.
Moreover, cross-discrimination experiments
1116 T.-Y. HAO ET AL.
based on misclassified samples were further used
to improve the prediction accuracy and to inves-
tigate the possibility of identification of a large
sample set. Finally, throughout the home-made
databases, the detected characteristics were identi-
fied to the extent feasible, and their possible
sources discussed.
Materials and methods
Instruments, reagents, and plastic samples
Ultra-performance Liquid Chromatography-
Quadrupole Time-of-flight Mass Spectrometry
(UPLC-Q-TOF-MS) (1290 UPLC system coupled
to 6546 Q-TOF-MS system, Agilent Technologies,
Santa Clara, CA, USA). Agilent autosampler
(Agilent Technologies, Santa Clara, CA, USA).
Electronic balance (ME204, Mettler Toledo,
Zurich, Switzerland). Ultrasonic instrument (AS
7240BT, Auto Science Instrument, Tianjin,
China). Ultra-pure water machine (Milli-Q,
Millipore Corporation, Billerica, MA, USA).
Desktop refrigerated centrifuge (3K15, Sigma,
Osterode am Harz, Germany). Gas blowing evap-
orator (Evatros T.C.S. EC-1648N, Goojung
Engineering, Seoul, Korea). Compact centrifuge
(D-37520 1-14, Sigma, Osterode am Harz,
Germany).
Hexafluoro-isopropanol (99.5%, Macklin
Biochemical, Shanghai, China). Methanol (HPLC
grade, Fisher Chemical, Shanghai, China). Formic
acid (HPLC grade, Fisher Chemical, Shanghai,
China).
Seventy different samples of recycled PET (r-
PET) and 35 different samples of virgin PET (v-
PET) were marked as R01–R70 and V01–V35,
respectively. All v-PET (i.e. brand new PET bot-
tles, particles, and powders) were provided by
local manufacturers or online purchasing plat-
forms. In contrast, all r-PET were collected from
recyclers in already formed shapes (i.e. pellet)
from various locations in China. The samples
used in this study were indicated as being
intended for use in food-grade applications. The
materials for recycling had been subjected to a
cleaning process including hot water cleaning,
ethanol rinsing, mechanical crushing, and drying.
In terms of the decontamination process, the
recycled PET cleaning line from Sorema
Company in Italy and the extrusion production
line from EREMA Company in Austria were pri-
marily utilized. It is important to note that
Sorema’s recycled PET cleaning line meets the
cleaning requirements set by the FDA and EFSA
for food-grade applications. Additionally,
EREMA’s extrusion production line performs
decontamination and regeneration in accordance
with the food safety certification issued by the
FDA. More details of PET samples employed in
this study can be found in Table S1 of our previ-
ous study (Hao et al. 2022).
Sample preparation
A 0.2 g sample was completely dissolved in 10 mL
hexafluoro-isopropanol, followed by precipitation
by the introduction of methanol with vigorous
stirring. The mixture was then sonicated for
another 10 min before centrifuging for 5 min at
9000 r/min. The supernatant was collected. The
residues were rinsed three times with 5 mL
methanol and the rinsed solvent was also col-
lected. The collected solvents were removed, and
another 1 mL methanol was added. The mixture
was then centrifuged for 5 min at 13,000 r/min.
Finally, the supernatant was transferred to a
1.5 mL glass vial for further use.
UPLC-Q-TOF-MS analysis
The non-volatile organic compounds (NOVCs)
from recycled and virgin PET were detected by a
1290 UPLC system coupled to 6546 Q-TOF-MS
system fitted with SB-C18 column (ZORBAX SB-
C18, 2.1
100 mm, 1.8 mm. Agilent J&W
Scientific, Folsom, CA, USA). The column tem-
perature was set to 40  C. Samples were detected
in a data-dependent acquisition (DDA) mode of
UPLC-Q-TOF-MS. The solvents used as mobile
phase were 0.1% formic acid/water (phase A) and
methanol (phase B). This mobile phase system
was run in a gradient elution as follows: 0–
1.5 min, 5% B. 1.5–25 min, 5–98% B. 32–
32.1 min, 98–5% B. 32.1–35 min, 5% B. The injec-
tion volume was 3 lL. Flow rate was 0.3 mL/min.
The parameters of mass detection were set as
follows: sensitivity mode. ionization mode was

ESIþ and ESI. The capillary voltage was 4000 V
for positive ion mode and 3500 V for negative
ion mode. sampling cone voltage was 500 V.
source temperature was 250  C. The desolvation
temperature was 300  C. The sheath flow rate was
11 L/min. The flow rate of desolvation gas was
5 L/min. MS1 scan range was 50–1100 m/z and
MS2 scan range was 20–800 m/z. MS2 analysis
was performed with collision energies of 10, 20,
and 40 eV.
All experimental conditions were optimized
according to our previous study (Dong et al.
2021).
Data processing and identification
Software Agilent MassHunter Qualitative
Analysis 10.0 was used for data acquisition and
processing. By using a lab-made database for
food contact materials with the software integra-
tor Agile2, a non-targeted screening method was
performed. The detected characteristics were
identified to the extent feasible. To compare
feasibility and capability of discrimination mod-
els, the datasets based on positive ion mode,
negative ion mode, and combination of both ion-
ization modes were processed, respectively.
CAS number and possible origins of all identi-
fied compounds were obtained from a lab-made
database for food contact materials together with
PubChem (https://pubchem.ncbi.nlm.nih.gov/,
accessed on 10/10/2022) linking to extensive
databases, including ‘EPA Chemical and Products
Database (CPDat)’, ‘Hazardous Substances Data
Bank (HSDB)’, ‘Joint FAO/WHO Expert
Committee on Food Additives (JECFA)’, ‘EU
Pesticides Journal Pre-Proof Database’, and
‘European Medicines Agency (EMA)’ (Chen et al.
2022).
Statistical analysis
The data of a three-dimensional matrix contain-
ing the names of detected compounds, the type
of samples, and the peak areas of compounds
were exported to SIMCA 14.1 (Umetrics, Umeå,
Sweden), SPSS 20.0 (SPSS, Chicago, IL, USA) and
MATLAB 2016a (MathWorks, Natick, MA,
USA), respectively, for further processing.
FOOD ADDITIVES & CONTAMINANTS: PART A 1117
The detected NOVCs and corresponding peak
area were set as variables and response value of
variables, respectively. Three matrices based on
all compounds, i.e. 105 (samples)
150 (varia-
bles) for positive ion mode, 105 (samples)
83
(variables) for negative ion mode, 105
(samples)
202 (variables) for combination of
both, were established. Blank values for peak area
in the data set were replaced with half the value
of peak area for compounds involved to empha-
size the importance of each datum point (Mais
et al. 2018). Subsequently, the matrix was
imported to the corresponding statistical soft-
ware, i.e. SIMCA, SPSS, and MATLAB, for mod-
eling using orthogonal partial least-squares
discrimination analysis (OPLS-DA), principal
components analysis (PCA), linear discriminant
analysis (LDA), artificial neural network (ANN),
decision tree (DT), random forest (RF) and sup-
port vector machine (SVM). After screening of
the all-compounds-datasets with OPLS-DA and
non-parametric tests (Kruskal–Wallis test and
median test), a further six new matrices were
built. Matrices containing 105 (samples)
26
(variables) marker compounds and 105
(samples)
8 (variables) high-level marker com-
pounds were built for positive ion mode.
Meanwhile, matrices consisting of 105
(samples)
16 (variables) marker compounds
and 105 (samples)
3 (variables) high-level
marker compounds were established for negative
ion mode. Finally, matrices possessing 105
(samples)
31 (variables) marker compounds
and 105 (samples)
12 (variables) high-level
marker compounds were created for combination
of both modes. These matrices were also applied
in corresponding discrimination modeling. Both
logarithm and pareto transformation were inves-
tigated before OPLS-DA and PCA modeling,
thereby highlighting the importance of each vari-
able and eliminating discrepancies due to the
order of magnitude differences of peak areas of
different compounds. The normalization of data-
sets before ANN and SVM modeling was also
performed, which can summarize the statistical
distribution and match the models. Meanwhile,
two-thirds of each dataset was marked as calibra-
tion while the rest was set to validation, when
LDA, ANN, DT, RF, and SVM models were
1118 T.-Y. HAO ET AL.
established. Since manually sampling may lead to
unstable results, random, systematic, and strati-
fied sampling were used in combination to inves-
tigate the training and prediction set.
OPLS-DA has been known as a supervised
projection method achieved by software SIMCA
14.1. Accordingly, the data and scale can easily
be mean-centered to unit variance. Meanwhile,
the differences between two groups can be maxi-
mized to analyze the origins of the differences.
From OPLS-DA, we can acquire a crucial param-
eter named variance importance in project (VIP).
Generally, variables with VIP > 1 are referred to
as the important points of discrimination.
Moreover, non-parametric tests (Kruskal–Wallis
test and median test) were calculated using SPSS
25.0, which can determine the variables with stat-
istical significance. Variables with p < 0.05 were
considered as significant differences. Therefore,
the variables with VIP > 1 and p < 0.05 were
selected as marker compounds, while the varia-
bles with VIP > 2 and p < 0.05 were marked as
high-level marker compounds.
Principal components analysis (PCA) is com-
monly used to reduce the dimensions of dataset
into a few principal components (PCs). These
PCs can maintain the most important informa-
tion of data and the differences among samples
can be observed. In this study, PCA was per-
formed by SIMCA 14.1 software.
Linear discriminant analysis (LDA) is a super-
vised machine learning method. The dataset can
be divided into calibration and validation sets.
The testing accuracy of calibration and validation
sets indicated the stability and predictability of
the model. The LDA model was processed with
SPSS 25.0 software.
Artificial neural network (ANN) is also a super-
vised machine learning method. The backpropaga-
tion (BP) algorithm and the multi-layer model
were constructed in this model. The ANN model-
ing was performed by the neural net fitting tool-
box of MATLAB software. The number of hidden
layers was determined according to the conven-
tional formula and Levenberg-Marquardt algo-
rithm was chose as training algorithm. Some
important parameters, such as mean square error
(MSE) and regression (R), were optimized during
modeling. Other parts of the samples were set to
default settings from the neural net fitting toolbox.
The decision tree (DT) model was performed
by the decision tree toolbox of MATLAB software.
The leaf nodes optimization and pruning were
performed for better discrimination accuracy.
Random forest (RF) is a classifier containing
multiple decision trees. The RF model was per-
formed by a random forest toolbox named
MexStandalone-v0.02 designed for MATLAB soft-
ware. The RF model can be carried out on a few
lines of startup codes coupled with toolbox, and
the optimization was also performed.
The support vector machine (SVM) model was
carried out on a LIBSVM toolbox version 3.25
developed by Professor Chih-Jen Lin and
Professor Chih-Chung Chang, from National
Taiwan University (https://www.csie.ntu.edu.tw/
cjlin/libsvm/). The best error parameters, which
determined the discrimination accuracy of the
model, e.g. C value and G value, should be given
using a cross-validation and parameter optimiza-
tion process. The variation range of both C and
G values was set between 5 and 5 and the par-
ameter of cross-validation was set to 3. The step
size of C and G values were both set to 1, to get
the most accurate model. Other parameters were
set as the default values of LIBSVM toolbox. The
LIBSVM toolbox will select the highest accuracy
of cross-validation and the corresponding C and
G values as the optimized parameters.
Results and discussion
Overview of NVOCs tentatively identified in v-PET
and r-PET samples
NVOCs are common compounds widely present
in many consumer products, which can reflect
their history. Thus, NVOCs are proposed as a
means of addressing potential v-PET adulteration
given the fact that the r-PET and v-PET samples
provided will have significantly different histories.
Although the identification of unknown NVOCs
from r-PET used in food contact materials is a
very challenging task due to the number of pos-
sible compounds involved, the use of UPLC-
QTOF-MS is able to identify non-targeted com-
pounds. To test this hypothesis, we first employed

two representative samples (e.g. R02 from r-PET
and V12 from v-PET) in UPLC-QTOF-MS using
both positive ion mode and negative ion mode to
investigate the capability of identifying NVOCs. As
shown in Figure 1, significant differences between
r-PET and v-PET in both positive and negative ion
modes were clear, indicating that UPLC-QTOF-MS
can represent an alternative to discriminating PET
based on NVOCs. Thereby, NVOCs contained in
70 batches of r-PET samples and 35 batches of v-
PET samples were screened by non-target UPLC-
QTOF-MS. A total of 202 types of NVOCs were
tentatively identified, of which 150 and 83 NVOCs
were identified in positive and negative ion mode,
respectively, indicative of the high complexity of
NVOCs present in PET samples. The details of
detected compounds are listed in Table S1. The
resulting NVOCs data was imported into various
chemometrics for further analysis.
Analysis of various chemometrics
Analysis of OPLS-DA model and non-parametric
tests
Initially, OPLS-DA with optimized parameters
was employed to perform PET discrimination.
Figure 2 shows the OPLS-DA score plot based on
all compounds in positive ion mode, negative ion
mode, and combination of both ionization
modes. A significant difference between r-PET
and v-PET was clearly observed in positive ion
Figure 1. Comparison of UPLC-QTOF-MS chromatograms between sample R02 and V12 in positive ion mode (a) and negative ion
mode (b).
FOOD ADDITIVES & CONTAMINANTS: PART A 1119
mode (Figure 2(a)) and combination of both ion-
ization modes (Figure 2(c)), demonstrating the
outstanding effectiveness of the discrimination. In
contrast, all compounds were mixed together
when a negative ion mode was applied (Figure
2(b)), presumably because of the small number of
detected NVOCs with negative ion mode, result-
ing in insufficient discrimination. Compared to
OPLS-DA model based on negative ion mode
having a fitting parameter of 0.430 for R2Y (cum)
and 0.325 for Q2 (cum), OPLS-DA model based
on positive ion mode and combination of both
ionization modes showed higher fitting parame-
ters of 0.938 for R2Y (cum) and 0.836 for Q2
(cum), as well as 0.969 for R2Y (cum) and 0.876
for Q2 (cum), respectively, indicative of the excel-
lent fitting and prediction performance.
The excellent prediction was further verified
by permutation testing using 200 times calcula-
tion. The results are shown in Figures 2(d–f).
The intercept of R2 in OPLS-DA model based
on positive ion mode and combination of ion-
ization modes are both larger than 0.4 with a
value of 0.578 and 0.695, respectively, com-
pared to that of negative ion mode with a
value of 0.216, further verifying that OPLS-DA
model based on all compounds in positive ion
mode and combination of ionization modes for
PET discrimination were reliable and non-
overfitting.
1120 T.-Y. HAO ET AL.

Figure 2. OPLS-DA score plot based on all compounds detected from (a) positive ion mode, (b) negative ion mode, and (c) com-
bination of both ionization modes. Permutation at 200 times based on all compounds detected from (d) positive ion mode, (e)
negative ion mode, and (f) combination of both ionization modes.

Subsequently, the importance of variables for
PET adulteration assessment was also assessed on
VIP in OPLS-DA modeling. Figure 3(a–c) show
the VIP prediction plot of NVOCs from OPLS-DA
modeling based on all compounds in positive ion
mode, negative ion mode, and combination of both
ionization modes. The higher VIP values suggested
the higher discrimination performance.
Accordingly, the compounds with VIP >1 in
OPLS-DA and p < 0.05 in non-parametric tests
were recorded as ‘marker compounds’ resulting in
26, 16, and 31 compounds for positive, negative,
and combination of both ionization modes,
respectively. In contrast, the substances situated
between VIP > 2 in OPLS-DA and p < 0.05 in
non-parametric tests were marked as ‘high-level
marker compounds’ with 8, 3, and 12 compounds
for positive, negative, and combination of both ion-
ization modes, respectively (Figure 3(a–c)).
Thereby, the marker compounds with VIP >1 in
three modes were plotted and the results were illus-
trated in loading scatter plots (Figure 3(d–f)). It
should be noted that the substance closely located
in the PET group suggests the great importance of
this substance can be obtained in this group and
vice versa. For example, 11 substances derived from
 FOOD ADDITIVES & CONTAMINANTS: PART A 1121

Figure 3. VIP values of all compounds in (a) positive ion mode, (b) negative ion mode, and (c) combination of both ionization
modes. Loading scatter plot of OPLS-DA based on marker compounds in (d) positive ion mode, (e) negative ion mode, and (f)
combination of both ionization modes.

positive ion mode were the closest position to r-
PET group, and thus can be categorized as repre-
sentative NVOCs in the r-PET group (Figure 3(d)).
In contrast, the others displayed a much closer pos-
ition to the v-PET group, thereby can be marked
as representative NVOCs in v-PET group.
Meanwhile, the substances were averagely distrib-
uted in both r-PET and v-PET group, indicative of
the outstanding identification effect of the model.
However, only two substances showed greater
importance in v-PET group when a negative ion
mode was employed compared to the rest having a
greater importance in r-PET group (Figure 3(e)),
suggesting that the negative ion mode was unstable
and non-reliable for PET identification. Moreover,
the marker compounds derived from a combin-
ation of both ionization modes showed a result
similar to that of positive ion mode, where two
clear separation regions corresponding to r-PET
and v-PET group can readily be seen, also demon-
strating that the non-volatile profiles had the poten-
tial to address PET adulteration.
Analysis based on PCA model
Next, two-dimension score plots of PCA models
based on all compounds, markers, and high-level
markers obtained from positive, negative, and
combination of both ionization modes were per-
formed to investigate the discrimination effective-
ness (Figure 4). However, no clear boundary
1122 T.-Y. HAO ET AL.

Figure 4. PCA score plots of recycled and virgin PET samples based on different compound datasets and ion modes.

between r-PET and v-PET was observed for all
the tests, leading to the mixture of the detected
substances, showing the poor discrimination
effects of the model. Although a tendency to
show the difference between r-PET and v-PET
was visible in the marker group using positive
ion mode (Figure 4(d)), some substances over-
lapped with each other resulting in the distortion
of models, thus making it difficult to identify.
The first two PCs of PCA score plots based on
all compounds (Figure 4(a–c)), markers (Figure
4(d–f)), and high-level markers (Figure 4(g–i)) in
different ionization modes explained 16.0, 36.7,
18.3, 29.5, 64.3, 37.7, 46.5, 83.3, and 49.1% of the
original variations, respectively. Although the
explanation ratio increases after selecting the
marker and high-level markers, it is hard to dif-
ferentiate between r-PET and v-PET. The results
of PCA revealed that PCA model coupled to
UPLC-Q-TOF-MS is insufficient to discriminate
between r-PET and v-PET.
Analysis of other chemometric algorithm models
To get more insight into the discrimination effects,
we also imported the data for all compounds,
markers, and high-level markers received from three
ionization modes into other chemometrics and the
results are listed in Table 1. The data obtained from
positive ion mode showed the best prediction accur-
acy varying from 86.7 to 100% compared to the use
of combination of both ionization modes with pre-
diction accuracy of 77.1–100%, where 100% predic-
tion accuracy was achieved using DT model in both
ion modes, demonstrating excellent identification
performance, which is in line with the results of
OPLS-DA model. In addition, over 95% prediction
accuracy was achieved when markers were chosen
using LDA, ANN, RF, and SVM model, indicative of
the possibility and capacity in addressing PET adul-
teration. In contrast, poor prediction accuracy was
observed whichever chemometrics was used when
the dataset was obtained from a negative ion mode,
showing that it is unable to detect PET adulteration.
Possible origins of marker compounds
Analysis of marker compounds in positive ion mode
A total of 150 NVOCs were detected and identi-
fied, of which 26 and eight substances were
FOOD ADDITIVES & CONTAMINANTS: PART A 1123
selected and assigned to marker and high-level
marker groups, respectively. Twenty-six substan-
ces contained in the marker group obtained from
positive ion mode can be divided into 12 IAS
and 14 NIAS (Table S1) including twelve plastic-
related IAS, one plastic-related NIAS, one food-
related NIAS, three medicine-related NIAS, two
pesticide-related NIAS, two industry-related
NIAS, and five NIAS coming from degradation
and polymerization processes (Figure 5(a)).
Specifically, the plastic-related group mainly con-
tained 12 IAS, indicating that they originated
from primary compositions during plastic manu-
facturing and recycling progress. For example,
phthalic anhydride, dibutyl phthalate, diisononyl
cyclohexane-1,2-dicarboxylate, stearic acid, and tri-
octyl trimellitate are common plasticizers used in
plastic production. N-methylpyrrolidone is a solvent
used to produce resins, which is also the final prod-
uct of c-butyrolactone (or 4-butyrolactone) gener-
ally applied to make the plasticizer. Di-propylene
glycol is an important solvent used facilitate the
degradation of PET waste during alcoholysis. 1,3-
Diphenylguanidine is a coupling agent used in
polymerization. N,N0 -Ethylenebis(stearamide), and
Irgafos 168 phosphate are widely used as lubricants
and antioxidants, respectively. 1,3:2,4-Bis(3,4-dime-
thylbenzylidene)sorbitol is a nucleating agent used
in food contact materials to produce disposable
film wrapping and bottle caps as well as repeat-use
food containers. Overall, the screening of plastic-
related IAS contained in marker group suggested
that they were significantly different and can be
also served as important characteristic compounds
for addressing PET adulteration.
Compared to IAS, the detected NIAS con-
tained in marker groups were more complicated,
whose possible origins can be divided into six
categories including plastic-related, food-related,
medicine-related, pesticide-related, and industry-
related as well as degradation and polymeriza-
tion-related groups. Specifically, medicine-related
groups contained three substances consisting of
oxibendazole, Wulignan A1, and cucurbitacin,
which are anti-parasitic, anti-influenza, and anti-
neoplastic pharmaceuticals, respectively, presum-
ably becoming contaminants during the first life
cycle of PET containers. The pesticide-related
group consisted of the active constituents of
1124 T.-Y. HAO ET AL.

Table 1. The discrimination accuracy between rPET and vPET measured by UPLC-Q-TOF-MS under positive, negative, and combin-
ation of both ionization modes coupled to various chemometrics.
Sampling method
Dataset Accuracy Random sampling Stratified sampling Systematic sampling Average
Positive ion mode
LDA
All compounds Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 68.6 77.1 82.9 76.2 ± 5.9
Marker compounds (VIP > 1) Calibration (%) 97.1 95.7 95.7 96.2 ± 0.7
Validation (%) 85.7 91.4 91.4 89.5 ± 2.7
High-level marker compounds (VIP > 2) Calibration (%) 94.3 94.3 95.7 94.8 ± 0.7
Validation (%) 88.6 97.1 91.4 92.4 ± 3.5
ANN
All compounds Calibration (%) 97.1 95.7 98.6 97.1 ± 1.2
Validation (%) 88.6 94.3 82.9 88.6 ± 4.7
Marker compound (VIP > 1) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 80.0 91.4 88.6 86.7 ± 4.9
High-level marker compounds (VIP > 2) Calibration (%) 97.1 94.3 98.6 96.7 ± 1.8
Validation (%) 77.1 88.6 77.1 80.9 ± 5.4
DT
All compounds Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
Marker compound (VIP > 1) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
High-level marker compounds (VIP > 2) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
RF
All compounds Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 97.1 100.0 100.0 99.0 ± 1.4
Marker compound (VIP > 1) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
High-level marker compounds (VIP > 2) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
SVM
All compounds Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 88.6 97.1 82.9 89.5 ± 5.8
Marker compound (VIP > 1) Calibration (%) 94.3 92.9 100.0 95.7 ± 3.1
Validation (%) 94.3 91.4 74.3 86.7 ± 8.8
High-level marker compounds (VIP > 2) Calibration (%) 94.3 91.4 94.3 93.3 ± 1.4
Validation (%) 88.6 91.4 71.4 83.8 ± 8.8
Negative ion mode
LDA
All compounds Calibration (%) 92.9 91.4 92.9 92.4 ± 0.7
Validation (%) 68.6 62.9 80.0 70.5 ± 7.1
Marker compounds (VIP > 1) Calibration (%) 87.1 82.9 82.9 84.3 ± 2.0
Validation (%) 60.0 80.0 80.0 73.3 ± 9.4
High-level marker compounds (VIP > 2) Calibration (%) 78.6 74.3 75.7 76.2 ± 1.8
Validation (%) 68.6 68.6 74.3 70.5 ± 2.7
ANN
All compounds Calibration (%) 90.0 92.9 90.0 91.0 ± 1.4
Validation (%) 77.1 65.7 80.0 74.3 ± 6.2
Marker compound (VIP > 1) Calibration (%) 81.4 81.4 81.4 81.4 ± 0.0
Validation (%) 68.6 68.6 74.3 70.5 ± 2.7
High-level marker compounds (VIP > 2) Calibration (%) 81.4 80.0 81.4 80.9 ± 0.7
Validation (%) 68.6 77.1 74.3 73.3 ± 3.5
DT
All compounds Calibration (%) 97.1 95.7 92.9 95.2 ± 1.7
Validation (%) 62.9 80.0 74.3 72.4 ± 7.1
Marker compound (VIP > 1) Calibration (%) 94.3 84.3 90.0 89.5 ± 4.1
Validation (%) 65.7 77.1 74.3 72.4 ± 4.9
High-level marker compounds (VIP > 2) Calibration (%) 90.0 82.9 87.1 86.7 ± 2.9
Validation (%) 65.7 77.1 77.1 73.3 ± 5.4
RF
All compounds Calibration (%) 94.3 92.9 92.9 93.4 ± 0.7
Validation (%) 77.1 80.0 82.9 80.0 ± 2.4
Marker compound (VIP > 1) Calibration (%) 90.0 84.3 85.7 86.7 ± 2.4
Validation (%) 71.4 77.4 80.0 76.3 ± 3.6
High-level marker compounds (VIP > 2) Calibration (%) 87.1 82.9 84.3 84.8 ± 1.7
Validation (%) 68.6 77.1 77.1 74.3 ± 4.0
SVM
All compounds Calibration (%) 92.9 92.9 92.9 92.9 ± 0.0
Validation (%) 82.9 74.3 85.7 81.0 ± 4.9
(continued)
 FOOD ADDITIVES & CONTAMINANTS: PART A 1125

Table 1. Continued.
Sampling method
Dataset Accuracy Random sampling Stratified sampling Systematic sampling Average
Marker compound (VIP > 1) Calibration (%) 85.7 81.4 80.0 82.4 ± 2.4
Validation (%) 68.6 77.1 77.1 74.3 ± 4.0
High-level marker compounds (VIP > 2) Calibration (%) 82.9 80.0 80.0 81.0 ± 1.4
Validation (%) 71.4 77.1 74.3 74.3 ± 2.3
Combination of both ionization modes
LDA
All compounds Calibration (%) 100.0 100.0 98.6 99.5 ± 0.7
Validation (%) 60.0 65.7 68.6 64.8 ± 3.6
Marker compounds (VIP > 1) Calibration (%) 98.6 100.0 97.1 98.6 ± 1.2
Validation (%) 85.7 97.1 91.4 91.4 ± 4.7
High-level marker compounds (VIP > 2) Calibration (%) 94.3 97.1 95.7 95.7 ± 1.1
Validation (%) 91.4 91.4 91.4 91.4 ± 0.0
ANN
All compounds Calibration (%) 95.7 92.9 95.7 94.8 ± 1.3
Validation (%) 88.6 77.1 80.0 81.9 ± 4.9
Marker compound (VIP > 1) Calibration (%) 90.0 92.9 88.6 90.5 ± 1.8
Validation (%) 85.7 80.0 74.3 80.0 ± 4.7
High-level marker compounds (VIP > 2) Calibration (%) 92.9 94.3 90.0 82.4 ± 1.8
Validation (%) 82.9 88.6 77.1 82.9 ± 4.7
DT
All compounds Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
Marker compound (VIP > 1) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
High-level marker compounds (VIP > 2) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
RF
All compounds Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
Marker compound (VIP > 1) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 100.0 100.0 100.0 100.0 ± 0.0
High-level marker compounds (VIP > 2) Calibration (%) 100.0 100.0 100.0 100.0 ± 0.0
Validation (%) 97.1 100.0 88.6 95.2 ± 4.8
SVM
All compounds Calibration (%) 92.9 94.3 92.9 93.4 ± 0.7
Validation (%) 80.0 85.7 82.9 82.9 ± 2.3
Marker compound (VIP > 1) Calibration (%) 91.4 91.4 92.6 91.8 ± 0.6
Validation (%) 80.0 85.7 65.7 77.1 ± 8.4
High-level marker compounds (VIP > 2) Calibration (%) 92.9 92.9 92.9 92.9 ± 0.0
Validation (%) 85.7 85.7 85.7 85.7 ± 0.0

pesticides (e.g. dodemorph) and intermediates of TPA2-PEG2, cyclic TPA2-PEG4, HOOC-TPA3-

pesticides (e.g. triphenylphosphine oxide), which
may originate as adventitious contaminants of
the PET used or during the recycling process.
These compounds arouse a serious safety concern
and necessary procedures should be taken (e.g.
closed loop recycling) due to the high toxicity
listed in several databases (e.g. HSDB, NIOSH,
and Chinese national standards). Although the
food-related group contained only one NIAS (i.e.
eicosenamide), a flavor component of tea, the
safety concern should not be ignored due to its
various applications in medicine, pesticide, and
plastics that may cause hazardous concern to
consumers health. In addition, isobornyl acrylate
and 4-t-butylcyclohexyl acrylate were included in
the industry-related group, which were intro-
duced from plastics coatings. The detected cyclic
PEG3-OH, HO-TPA3-PEG4-OH, and cyclic
TPA4-PEG4 are monomers or oligomers used in
the preparation of polymers or the degradation
products, possibly resulting from high tempera-
ture and pressure during the recycling decontam-
ination process. The plastic-related group
possessed only one NIAS (i.e. 9,10-dihydroxystea-
ric acid) coming from the oxidation of oleic acid
in PET.
Analysis of marker compounds from combination of
both ionization modes
Next, we further analyzed the possible origins of
marker compounds obtained from combination
of both ionization modes. As shown in Table S1
and Figure 5(b), 202 types of NVOCs were
detected and identified, where 31 substances
1126 T.-Y. HAO ET AL.

Figure 5. Distribution of possible origins of IAS and NIAS for marker compounds detected from (a) positive ion mode and (b) com-
bination of both ionization modes. Venn diagrams of (c) marker compounds and (d) high-level marker compounds detected from
positive ion mode and combination of both ionization mode.

contained in marker groups were selected com-
prising 11 plastic-related IAS, one plastic-related
NIAS, three food-related NIAS, six medicine-
related NIAS, two pesticide-related NIAS, one
industry-related NIAS, and seven degradation-
related NIAS. Compared to the positive ion
mode having five unique marker compounds
detected, 10 marker compounds involving two
IAS and eight NIAS were uniquely detected from
combination of both ionization modes while the
rest (21 marker compounds) overlapped and
were identically found in positive ion mode
(Figure 5(c,d)), indicative of stability and inde-
pendence of discrimination models. Although the
combination of both ionization modes would
provide additional compound information as
compared to the single ion mode used, such add-
itional information has no significant impact on
the final discrimination.
For example, two IAS (i.e. 1,3-benzenedicar-
boxylic acid and bis(2-hydroxyethyl) terephthal-
ate) are the intermediates of plastic serving as
plasticizers, and thus were included in the plas-
tic-related group. Regarding the unique NIAS,
the food-related group contained 4-((2-hydroxye-
thoxy)carbonyl)benzoic acid and linoleic acid that
are often used as food additive, flavoring agent,
and edible essence. However, linoleic acid has a
wide application in various fields in addition to
being a flavoring agent, which may pose a poten-
tial threat to human health and should arouse a
safety concern. Isoscopoletin, tectochrysin, and
pectolinarigenin were identified as constituents of
medicines particularly employed in the treatment
of heart disease, tumor, or inflammation. These
medical-related compounds possibly resulted
from medicine containers in the first life cycle of
PET or contaminants during the recycling pro-
cess, indicative of the essential need for effective
sorting of PET waste. HO-TPA3-PEG5-OH,
HOOC-TPA4-PEG3-COOH, and HOOC-TPA4-
PEG4-OH were monomers or degradation prod-
ucts that can be assigned to polymerization and
degradation-related group. The safety hazards of
these NIAS are unknown but require attention as
they might migrate to fatty and non-fatty simu-
lants, although their migration levels (e.g. 0.05–
2.46 lgdm2) were within the range of overall
migration limits proposed by EU (e.g.
FOOD ADDITIVES & CONTAMINANTS: PART A 1127
10 mgdm2) and Asian countries (e.g.
30 mgdm2) (Kim and Lee 2012).
These findings provide additional evidence that
r-PET collected in China may contain impurities
derived from the recycling process, previous
usage, or the collection system. Therefore, there
is an urgent need to implement closed-loop food-
grade plastic recycling and effective plastic waste
sorting practices in China, particularly consider-
ing the high toxicity of most marker compounds.
Analysis of misclassified samples and cross-
discrimination
To improve the prediction accuracy, we further
analyzed the misclassified samples. As shown in
Table S2, misclassified samples largely appeared
in models based on all compounds and models
based on compounds obtained from negative ion
mode, presumably because of contamination and
poor sample quality, leading to discrimination
instability. In contrast, a significant difference in
total peak area between two samples within the
inner groups based on markers detected by posi-
tive and combination of both ionization modes
was clearly observed, resulting in a smaller num-
ber of misclassified samples. However, careful
observation between two samples in inter-groups
showed small differences in total peak area that
were close to the average peak area, which may
increase the instability and lower the prediction
accuracy of models. Nonetheless, a smaller num-
ber of misclassified samples further proved that
substances obtained from positive mode, and
combination of both ionization modes would
have a better discrimination between r-PET and
v-PET groups compared to that of the negative
ion mode.
Subsequently, we also performed a cross-dis-
crimination based on misclassified samples using
various chemometrics, such as LDA, ANN, DT,
RF, and SVM to study the possibility of applying
the discrimination approach to a large sample
set. A value was first given to each misclassified
sample, where ‘1’ and ‘1’ were ascribed to r-
PET and v-PET, respectively. Accordingly, the
final scores can be readily calculated based on the
summary of chemometrics score and the sample
categories can be easily assigned. For example,
1128 T.-Y. HAO ET AL.
final positive scores were marked as v-PET while
final negative scores were referred to as r-PET.
The details of cross-discrimination results are
shown in Table S3. It was clearly observed that
the misclassified samples can be readily validated
by cross-discrimination with an accuracy of 90.9
and 96.3% for models based on marker com-
pounds obtained from positive mode and the
combination of both ionization modes, respect-
ively, thus indeed improving the prediction
accuracy of various chemometrics and avoiding
the false results of single model used, which may
also enable identifying a large sample set.
Conclusions
In conclusion, this work demonstrates the results
of a feasible study on the discrimination of 105
batches of r-PET and v-PET broadly employed in
the plastic packaging industry based on 202 types
of NVOCs tentatively identified by UPLC-Q-
TOF-MS combined with various chemometrics.
With the help of OPLS-DA and non-parametric
tests, the marker compounds (i.e. VIP > 1 and
p < 0.05) between r-PET and v-PET possessing
great importance for discrimination were non-
targeted screened and can be recorded as charac-
teristic IAS and NIAS. The possible origins of
these compounds could be plastic, food, medi-
cine, pesticide, industry-related and degradation
and polymerization products. As many of them
have high toxicity, especially those pesticide-
related, this indicates the urgent requirement for
closed loop recycling and sorting of PET waste.
Moreover, based on the marker group, the accur-
acy of both validation and calibration could reach
100% in DT model whichever ionization modes
were used. Meanwhile, the prediction accuracy of
ANN, RF, and SVM models can also reach over
95% when the positive ion mode of UPLC-Q-
TOF-MS combined with marker compound data-
set was employed, suggesting the positive ion
mode would be the optimal approach to gain the
best discrimination efficiency. Meanwhile, a
cross-discrimination based on misclassified sam-
ples using various chemometrics showed that
over 90% accuracy can be achieved, thus indeed
improving the prediction accuracy of various che-
mometrics and avoiding the false results of using
a single model, which may enable identifying a
large sample set.
Overall, UPLC-Q-TOF-MS combined with
various chemometrics is a promising tool for
PET wastes separation that can further promote
discrimination performance in this area; however,
further technological improvement, such as
enhancement of prediction accuracy of cross-dis-
crimination is required before employing this
approach at an industrial level, considering that
all of this study was conducted under laboratory
conditions.
Author contributions
Tian-Ying Hao: conceptualization, methodology, software,
resources, writing-original draft. Xiaowen Xu: validation,
resources, supervision, writing-review and editing and
English polishing, funding acquisition. Qin-Bao Lin: valid-
ation, resources, supervision, writing-review and editing,
funding acquisition. Xue-Feng Wu: methodology, resources.
Si-Liang Wu: resources. Huai-Ning Zhong: validation,
resources. Ben Dong: methodology, software, resources.
Zhi-Feng Chen: methodology, software. Zhi-Kang Ye: meth-
odology. Zhi-Wei Wang: resources, funding acquisition.
Disclosure statement
No potential conflict of interest was reported by the
author(s).
Funding
This work was supported by Guangdong Basic and Applied
Basic Research Foundation (Grant No. 2022A1515110015),
Zhuhai Basic and Applied Basic Research Foundation
(Grant No. 2220004002982), Science and Technology
Planning Project of Guangzhou (Grant No. 2023A04J0081),
National Key R&D Program of China (Grant No.
2022YFF0607202), and National Natural Science
Foundation of China (32061160474).
ORCID
Xiaowen Xu http://orcid.org/0000-0003-1404-6619
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PCA principal components analysis
Abbreviations PCs principal components
PET polyethylene terephthalate
ANN artificial neural network R regression
BP backpropagation RF random forest
CAS Chemical Abstracts Service r-PET recycled polyethylene terephthalate
CPDat EPA Chemical and Products Database SVM support vector machine
DDA data-dependent acquisition SVOCs semi-volatile organic compounds
DT decision tree UPLC-Q-TOF-MS
EFSA European Food Safety Authority ultra-performance liquid chromatography-quadru-
EMA European Medicines Agency pole time-of-flight mass spectrometry
EPA Environmental Protection Agency VIP variance importance in project
FAO Food and Agriculture Organization of the United VOCs volatile organic compounds
Nations v-PET virgin polyethylene terephthalate
HSDB Hazardous Compounds Data Bank WHO World Health Organization
IAS intentional food additives