Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics. / Quelal-Vásconez, Maribel Alexandra; Macchioni, Riccardo; Livi, Greta; Pérez-Esteve, Édgar; Lerma-García, María Jesús; Talens, Pau; Barat, José Manuel; Petersen, Mikael Agerlin; Bro, Rasmus.

In: Food Chemistry, Vol. 389, 133074, 2022.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Quelal-Vásconez, MA, Macchioni, R, Livi, G, Pérez-Esteve, É, Lerma-García, MJ, Talens, P, Barat, JM, Petersen, MA & Bro, R 2022, 'Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics', Food Chemistry, vol. 389, 133074. https://doi.org/10.1016/j.foodchem.2022.133074

APA

Quelal-Vásconez, M. A., Macchioni, R., Livi, G., Pérez-Esteve, É., Lerma-García, M. J., Talens, P., Barat, J. M., Petersen, M. A., & Bro, R. (2022). Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics. Food Chemistry, 389, [133074]. https://doi.org/10.1016/j.foodchem.2022.133074

Vancouver

Quelal-Vásconez MA, Macchioni R, Livi G, Pérez-Esteve É, Lerma-García MJ, Talens P et al. Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics. Food Chemistry. 2022;389. 133074. https://doi.org/10.1016/j.foodchem.2022.133074

Author

Quelal-Vásconez, Maribel Alexandra ; Macchioni, Riccardo ; Livi, Greta ; Pérez-Esteve, Édgar ; Lerma-García, María Jesús ; Talens, Pau ; Barat, José Manuel ; Petersen, Mikael Agerlin ; Bro, Rasmus. / Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics. In: Food Chemistry. 2022 ; Vol. 389.

Bibtex

@article{833df58bc99b40b6aa19e3e8bb953650,

title = "Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics",

abstract = "A total of 56 key volatile compounds present in natural and alkalized cocoa powders have been rapidly evaluated using a non-target approach using stir bar sorptive extraction gas chromatography mass spectrometry (SBSE-GC–MS) coupled to Parallel Factor Analysis 2 (PARAFAC2) automated in PARADISe. Principal component analysis (PCA) explained 80% of the variability of the concentration, in four PCs, which revealed specific groups of volatile characteristics. Partial least squares discriminant analysis (PLS-DA) helped to identify volatile compounds that were correlated to the different degrees of alkalization. Dynamics between compounds such as the acetophenone increasing and toluene and furfural decreasing in medium and strongly alkalized cocoas allowed its differentiation from natural cocoa samples. Thus, the proposed comprehensive analysis is a useful tool for understanding volatiles, e.g., for the quality control of cocoa powders with significant time and costs savings.",

keywords = "Alkalized cocoa powder, Chemometrics, PARAFAC2, PLS-DA, SBSE-GC–MS, Volatile compounds",

author = "Quelal-V{\'a}sconez, {Maribel Alexandra} and Riccardo Macchioni and Greta Livi and {\'E}dgar P{\'e}rez-Esteve and Lerma-Garc{\'i}a, {Mar{\'i}a Jes{\'u}s} and Pau Talens and Barat, {Jos{\'e} Manuel} and Petersen, {Mikael Agerlin} and Rasmus Bro",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier Ltd",

year = "2022",

doi = "10.1016/j.foodchem.2022.133074",

language = "English",

volume = "389",

journal = "Food Chemistry",

issn = "0308-8146",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics

AU - Quelal-Vásconez, Maribel Alexandra

AU - Macchioni, Riccardo

AU - Livi, Greta

AU - Pérez-Esteve, Édgar

AU - Lerma-García, María Jesús

AU - Talens, Pau

AU - Barat, José Manuel

AU - Petersen, Mikael Agerlin

AU - Bro, Rasmus

PY - 2022

Y1 - 2022

N2 - A total of 56 key volatile compounds present in natural and alkalized cocoa powders have been rapidly evaluated using a non-target approach using stir bar sorptive extraction gas chromatography mass spectrometry (SBSE-GC–MS) coupled to Parallel Factor Analysis 2 (PARAFAC2) automated in PARADISe. Principal component analysis (PCA) explained 80% of the variability of the concentration, in four PCs, which revealed specific groups of volatile characteristics. Partial least squares discriminant analysis (PLS-DA) helped to identify volatile compounds that were correlated to the different degrees of alkalization. Dynamics between compounds such as the acetophenone increasing and toluene and furfural decreasing in medium and strongly alkalized cocoas allowed its differentiation from natural cocoa samples. Thus, the proposed comprehensive analysis is a useful tool for understanding volatiles, e.g., for the quality control of cocoa powders with significant time and costs savings.

AB - A total of 56 key volatile compounds present in natural and alkalized cocoa powders have been rapidly evaluated using a non-target approach using stir bar sorptive extraction gas chromatography mass spectrometry (SBSE-GC–MS) coupled to Parallel Factor Analysis 2 (PARAFAC2) automated in PARADISe. Principal component analysis (PCA) explained 80% of the variability of the concentration, in four PCs, which revealed specific groups of volatile characteristics. Partial least squares discriminant analysis (PLS-DA) helped to identify volatile compounds that were correlated to the different degrees of alkalization. Dynamics between compounds such as the acetophenone increasing and toluene and furfural decreasing in medium and strongly alkalized cocoas allowed its differentiation from natural cocoa samples. Thus, the proposed comprehensive analysis is a useful tool for understanding volatiles, e.g., for the quality control of cocoa powders with significant time and costs savings.

KW - Alkalized cocoa powder

KW - Chemometrics

KW - PARAFAC2

KW - PLS-DA

KW - SBSE-GC–MS

KW - Volatile compounds

U2 - 10.1016/j.foodchem.2022.133074

DO - 10.1016/j.foodchem.2022.133074

M3 - Journal article

C2 - 35569247

AN - SCOPUS:85130318104

VL - 389

JO - Food Chemistry

JF - Food Chemistry

SN - 0308-8146

M1 - 133074

ER -

ID: 311251093