Modeling changes in chocolate during production and storage by ATR-FT-IR spectroscopy and MCR-ALS hybrid soft and hard modeling
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Modeling changes in chocolate during production and storage by ATR-FT-IR spectroscopy and MCR-ALS hybrid soft and hard modeling. / Ioannidi, Eleni; Aarøe, Esben; Juan, Anna de; Risbo, Jens; van den Berg, Frans W.J.
I: Chemometrics and Intelligent Laboratory Systems, Bind 233, 104735, 2023.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Modeling changes in chocolate during production and storage by ATR-FT-IR spectroscopy and MCR-ALS hybrid soft and hard modeling
AU - Ioannidi, Eleni
AU - Aarøe, Esben
AU - Juan, Anna de
AU - Risbo, Jens
AU - van den Berg, Frans W.J.
N1 - Publisher Copyright: © 2022
PY - 2023
Y1 - 2023
N2 - Industrially tempered dark chocolate processed under different conditions was analyzed using Attenuated Total Reflection-Fourier Transform-Infrared spectroscopy (ATR-FT-IR). Spectra were collected during the cooling process right after tempering using two distinct machines and machine operational modes and over short and long storage (1 day and two months, respectively). To interpret the spectra collected, Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) analysis was used. MCR-ALS incorporated a dedicated implementation of hard modeling constraints for the elucidation of the spectral and concentration profiles of chocolate contributions during the monitored process with the aim of reducing ambiguity in the data interpretation. Thus, the spectral signature of the amorphous form of chocolate was constrained to follow a Gaussian shape, in line with previously reported works and with measurements observed at the beginning of the cooling process. Additionally, hard modeling constraints were applied to the concentration profiles linked to the cooling process by implementing the Avrami kinetic model, often postulated to describe thermally induced fat crystal transformations. The application of the hard modeling constraints eased the generation of interpretable solutions and resulted in concentration profiles and spectral signatures that were defining much better the crystal state of the chocolate samples. A two-component system explained the studied procedures, with a contribution S1 representing the highly crystalline state of the chocolate fats and S2 representative of the amorphous/less stable state. In general, we were able to track the transition from a less ordered to a highly ordered crystal state of the fats during the cooling stage of chocolate. After short storage, the chocolates had contributions of both S1 and S2 profiles. After long storage, the S1 crystalline form was the most dominant interpreted as the reorganization of the triglyceride acyl chains towards a thermodynamically favorable state. The latter was observed for all analyzed chocolates, implying that, regardless the tempering process or temper regime tested, the fats in chocolates reach the same high crystalline state after maturing.
AB - Industrially tempered dark chocolate processed under different conditions was analyzed using Attenuated Total Reflection-Fourier Transform-Infrared spectroscopy (ATR-FT-IR). Spectra were collected during the cooling process right after tempering using two distinct machines and machine operational modes and over short and long storage (1 day and two months, respectively). To interpret the spectra collected, Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) analysis was used. MCR-ALS incorporated a dedicated implementation of hard modeling constraints for the elucidation of the spectral and concentration profiles of chocolate contributions during the monitored process with the aim of reducing ambiguity in the data interpretation. Thus, the spectral signature of the amorphous form of chocolate was constrained to follow a Gaussian shape, in line with previously reported works and with measurements observed at the beginning of the cooling process. Additionally, hard modeling constraints were applied to the concentration profiles linked to the cooling process by implementing the Avrami kinetic model, often postulated to describe thermally induced fat crystal transformations. The application of the hard modeling constraints eased the generation of interpretable solutions and resulted in concentration profiles and spectral signatures that were defining much better the crystal state of the chocolate samples. A two-component system explained the studied procedures, with a contribution S1 representing the highly crystalline state of the chocolate fats and S2 representative of the amorphous/less stable state. In general, we were able to track the transition from a less ordered to a highly ordered crystal state of the fats during the cooling stage of chocolate. After short storage, the chocolates had contributions of both S1 and S2 profiles. After long storage, the S1 crystalline form was the most dominant interpreted as the reorganization of the triglyceride acyl chains towards a thermodynamically favorable state. The latter was observed for all analyzed chocolates, implying that, regardless the tempering process or temper regime tested, the fats in chocolates reach the same high crystalline state after maturing.
KW - Avrami model
KW - Chocolate
KW - Crystallization
KW - Hybrid soft and hard modeling
KW - Infrared spectroscopy
KW - Multivariate curve resolution
U2 - 10.1016/j.chemolab.2022.104735
DO - 10.1016/j.chemolab.2022.104735
M3 - Journal article
AN - SCOPUS:85144399636
VL - 233
JO - Chemometrics and Intelligent Laboratory Systems
JF - Chemometrics and Intelligent Laboratory Systems
SN - 0169-7439
M1 - 104735
ER -
ID: 332700942